Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22324/Gau-13519.inp -scrdir=/home/scan-user-1/run/22324/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 13520. 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 19-Dec-2009 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3292273.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 4 B6 1 A5 2 D4 0 C 4 B7 1 A6 2 D5 0 H 8 B8 4 A7 1 D6 0 C 8 B9 4 A8 1 D7 0 H 10 B10 8 A9 4 D8 0 C 10 B11 8 A10 4 D9 0 H 12 B12 10 A11 8 D10 0 C 12 B13 10 A12 8 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07229 B2 1.07397 B3 1.38852 B4 1.07557 B5 2.15171 B6 2.1502 B7 1.38851 B8 4.10691 B9 3.36148 B10 1.07397 B11 1.38852 B12 1.07557 B13 1.38851 B14 1.07227 B15 1.07395 A1 117.45888 A2 121.41347 A3 117.84859 A4 149.46922 A5 98.99028 A6 124.30066 A7 41.18456 A8 41.09774 A9 100.38205 A10 40.1414 A11 117.84859 A12 124.30066 A13 121.41582 A14 121.13435 D1 -180. D2 0. D3 -179.99218 D4 179.99658 D5 180. D6 -48.6478 D7 -66.78937 D8 -53.77182 D9 179.50381 D10 -112.9262 D11 67.07384 D12 179.99064 D13 -0.00787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 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(1,9) 2.3187 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0813 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5452 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.2707 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.5958 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5195 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.4365 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4885 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.6651 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.2 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.2697 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.4513 calculate D2E/DX2 analytically ! ! R19 R(5,14) 2.609 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2979 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.6303 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5109 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.4681 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.0577 calculate D2E/DX2 analytically ! ! R27 R(8,15) 2.1208 calculate D2E/DX2 analytically ! ! R28 R(8,16) 2.5169 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.074 calculate D2E/DX2 analytically ! ! R31 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R33 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R35 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4589 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4135 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1276 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8486 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 124.3007 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 117.8507 calculate D2E/DX2 analytically ! ! A7 A(4,8,6) 121.4158 calculate D2E/DX2 analytically ! ! A8 A(4,8,7) 121.1343 calculate D2E/DX2 analytically ! ! A9 A(6,8,7) 117.4498 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4589 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4135 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1276 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8486 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.3007 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8507 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4158 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1343 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,8,6) 179.9907 calculate D2E/DX2 analytically ! ! D6 D(1,4,8,7) -0.0079 calculate D2E/DX2 analytically ! ! D7 D(5,4,8,6) -0.0093 calculate D2E/DX2 analytically ! ! D8 D(5,4,8,7) 179.9921 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 179.9906 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -0.0079 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.0093 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 179.9922 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072289 3 1 0 0.952976 0.000000 -0.495219 4 6 0 -1.185001 0.000000 -0.723710 5 1 0 -2.109466 0.000000 -0.173975 6 1 0 -2.197014 -0.000149 -2.622570 7 1 0 -0.364819 0.000127 -2.711336 8 6 0 -1.254940 0.000000 -2.110455 9 1 0 0.685201 2.030053 0.886457 10 6 0 -0.257597 2.030810 0.375641 11 1 0 -1.146879 2.051175 0.977445 12 6 0 -0.329542 2.006432 -1.010798 13 1 0 0.594094 1.986628 -1.561570 14 6 0 -1.515515 2.005942 -1.732895 15 1 0 -1.517111 1.986667 -2.804991 16 1 0 -2.467764 2.024935 -1.236676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834460 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116628 2.450106 3.079244 1.075567 0.000000 6 H 3.421219 4.298703 3.801060 2.151706 2.450159 7 H 2.735770 3.801172 2.578325 2.150199 3.079285 8 C 2.455381 3.421218 2.735668 1.388508 2.116642 9 H 2.318711 2.150616 2.470191 3.195530 3.613280 10 C 2.081262 2.162375 2.519538 2.488542 2.802799 11 H 2.545201 2.351945 3.284120 2.665089 2.541586 12 C 2.270701 2.910948 2.436482 2.200000 2.809657 13 H 2.595793 3.352141 2.283110 2.795332 3.630612 14 C 3.053443 3.766914 3.413076 2.269691 2.608987 15 H 3.757186 4.613217 3.922145 2.896355 3.349623 16 H 3.423389 3.939739 4.043709 2.451322 2.314752 6 7 8 9 10 6 H 0.000000 7 H 1.834344 0.000000 8 C 1.072271 1.073952 0.000000 9 H 4.974148 4.262307 4.106914 0.000000 10 C 4.107967 3.696566 3.361481 1.072289 0.000000 11 H 4.274438 4.292496 3.708655 1.834460 1.073967 12 C 3.179878 2.630273 2.468071 2.151706 1.388519 13 H 3.586542 2.487502 2.768915 2.450106 2.116628 14 C 2.297905 2.510925 2.057731 3.421218 2.455381 15 H 2.107839 2.298453 2.120839 4.298703 3.421219 16 H 2.468800 3.270604 2.516902 3.801172 2.735770 11 12 13 14 15 11 H 0.000000 12 C 2.150152 0.000000 13 H 3.079244 1.075567 0.000000 14 C 2.735668 1.388508 2.116642 0.000000 15 H 3.801060 2.151706 2.450159 1.072271 0.000000 16 H 2.578325 2.150199 3.079285 1.073952 1.834344 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 -0.807376 1.285530 -0.187793 2 1 0 -1.694614 1.531786 0.361726 3 1 0 -0.862843 1.321342 -1.259728 4 6 0 0.369931 0.933375 0.458673 5 1 0 0.366371 0.914557 1.534069 6 1 0 2.435177 0.338630 0.354395 7 1 0 1.614110 0.605489 -1.264077 8 6 0 1.551500 0.603927 -0.191953 9 1 0 -2.438857 -0.353313 -0.357755 10 6 0 -1.556151 -0.619297 0.189864 11 1 0 -1.625623 -0.640198 1.261378 12 6 0 -0.367089 -0.925573 -0.458450 13 1 0 -0.356771 -0.888100 -1.533314 14 6 0 0.809493 -1.277039 0.189685 15 1 0 1.702701 -1.504986 -0.358023 16 1 0 0.858506 -1.330751 1.261173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1572292 4.1910155 2.7813576 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 239.2387238779 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) = -231.479631046 A.U. after 14 cycles Convg = 0.6448D-08 -V/T = 1.9994 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= 8.48D-02 1.56D-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= 2.48D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.93D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-07 9.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.18D-09 5.02D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.37D-12 3.12D-07. Inverted reduced A of dimension 230 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 -- -11.18036 -11.17786 -11.16056 -11.15881 -11.15049 Alpha occ. eigenvalues -- -11.14885 -1.13421 -1.01370 -0.97547 -0.86338 Alpha occ. eigenvalues -- -0.77428 -0.77048 -0.64982 -0.63430 -0.62139 Alpha occ. eigenvalues -- -0.58839 -0.55206 -0.52612 -0.50937 -0.50220 Alpha occ. eigenvalues -- -0.49257 -0.29520 -0.23187 Alpha virt. eigenvalues -- 0.14801 0.20033 0.25490 0.26538 0.27501 Alpha virt. eigenvalues -- 0.29542 0.32048 0.33467 0.36090 0.37763 Alpha virt. eigenvalues -- 0.37970 0.38453 0.44336 0.52710 0.54893 Alpha virt. eigenvalues -- 0.56750 0.62598 0.87531 0.89089 0.92393 Alpha virt. eigenvalues -- 0.93784 0.96856 1.01169 1.03497 1.05836 Alpha virt. eigenvalues -- 1.06833 1.08617 1.09782 1.19692 1.21602 Alpha virt. eigenvalues -- 1.24389 1.28984 1.29894 1.32903 1.35138 Alpha virt. eigenvalues -- 1.35299 1.39006 1.41730 1.42311 1.42474 Alpha virt. eigenvalues -- 1.48270 1.57830 1.59100 1.65642 1.83160 Alpha virt. eigenvalues -- 1.84709 1.90923 2.14890 2.20936 2.37363 Alpha virt. eigenvalues -- 2.66108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.514118 0.396134 0.402552 0.517884 -0.037858 0.002541 2 H 0.396134 0.453498 -0.019004 -0.045060 -0.001359 -0.000044 3 H 0.402552 -0.019004 0.465122 -0.051891 0.001815 0.000007 4 C 0.517884 -0.045060 -0.051891 5.633064 0.406475 -0.045548 5 H -0.037858 -0.001359 0.001815 0.406475 0.443115 -0.001286 6 H 0.002541 -0.000044 0.000007 -0.045548 -0.001286 0.447796 7 H 0.002244 0.000004 0.001274 -0.050141 0.001768 -0.019423 8 C -0.094426 0.002532 0.001887 0.489825 -0.040129 0.392916 9 H -0.012663 -0.003599 0.000048 0.001643 0.000054 0.000001 10 C -0.015008 -0.015494 -0.013747 -0.108756 0.001861 -0.000003 11 H -0.010415 -0.000676 0.000592 -0.000167 0.000742 0.000001 12 C -0.166039 -0.002242 -0.004373 -0.307785 0.001590 0.001834 13 H 0.000855 0.000198 0.000103 0.001415 0.000038 0.000065 14 C -0.042365 0.000473 0.001339 -0.169844 0.001177 -0.014467 15 H 0.000530 -0.000003 -0.000014 -0.002256 0.000190 -0.004099 16 H 0.001289 -0.000010 -0.000012 -0.003590 0.000174 0.000037 7 8 9 10 11 12 1 C 0.002244 -0.094426 -0.012663 -0.015008 -0.010415 -0.166039 2 H 0.000004 0.002532 -0.003599 -0.015494 -0.000676 -0.002242 3 H 0.001274 0.001887 0.000048 -0.013747 0.000592 -0.004373 4 C -0.050141 0.489825 0.001643 -0.108756 -0.000167 -0.307785 5 H 0.001768 -0.040129 0.000054 0.001861 0.000742 0.001590 6 H -0.019423 0.392916 0.000001 -0.000003 0.000001 0.001834 7 H 0.453485 0.397291 0.000001 0.000364 0.000003 -0.000584 8 C 0.397291 5.419351 0.000001 -0.010452 0.000352 -0.110861 9 H 0.000001 0.000001 0.448780 0.393218 -0.019686 -0.046229 10 C 0.000364 -0.010452 0.393218 5.402941 0.397477 0.502728 11 H 0.000003 0.000352 -0.019686 0.397477 0.454397 -0.050808 12 C -0.000584 -0.110861 -0.046229 0.502728 -0.050808 5.633404 13 H 0.000862 0.001726 -0.001277 -0.039450 0.001779 0.406393 14 C -0.012547 -0.003958 0.002542 -0.092875 0.002090 0.504627 15 H -0.000891 -0.018925 -0.000044 0.002515 0.000003 -0.045048 16 H 0.000657 -0.013894 0.000008 0.001840 0.001290 -0.051141 13 14 15 16 1 C 0.000855 -0.042365 0.000530 0.001289 2 H 0.000198 0.000473 -0.000003 -0.000010 3 H 0.000103 0.001339 -0.000014 -0.000012 4 C 0.001415 -0.169844 -0.002256 -0.003590 5 H 0.000038 0.001177 0.000190 0.000174 6 H 0.000065 -0.014467 -0.004099 0.000037 7 H 0.000862 -0.012547 -0.000891 0.000657 8 C 0.001726 -0.003958 -0.018925 -0.013894 9 H -0.001277 0.002542 -0.000044 0.000008 10 C -0.039450 -0.092875 0.002515 0.001840 11 H 0.001779 0.002090 0.000003 0.001290 12 C 0.406393 0.504627 -0.045048 -0.051141 13 H 0.443082 -0.038751 -0.001294 0.001807 14 C -0.038751 5.526464 0.395956 0.402015 15 H -0.001294 0.395956 0.454729 -0.018583 16 H 0.001807 0.402015 -0.018583 0.461535 Mulliken atomic charges: 1 1 C -0.459374 2 H 0.234650 3 H 0.214301 4 C -0.265267 5 H 0.221634 6 H 0.239673 7 H 0.225633 8 C -0.413235 9 H 0.237201 10 C -0.407159 11 H 0.223024 12 C -0.265467 13 H 0.222449 14 C -0.461878 15 H 0.237234 16 H 0.216578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010422 4 C -0.043632 8 C 0.052072 10 C 0.053066 12 C -0.043018 14 C -0.008066 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.880469 2 H 0.473721 3 H 0.383754 4 C -0.463797 5 H 0.429034 6 H 0.504503 7 H 0.399746 8 C -0.849167 9 H 0.505285 10 C -0.854073 11 H 0.402720 12 C -0.458175 13 H 0.426778 14 C -0.875905 15 H 0.467090 16 H 0.388955 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022994 2 H 0.000000 3 H 0.000000 4 C -0.034764 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.055082 9 H 0.000000 10 C 0.053932 11 H 0.000000 12 C -0.031397 13 H 0.000000 14 C -0.019860 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.3128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0497 Y= -0.0283 Z= -0.0010 Tot= 0.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0142 YY= -48.6522 ZZ= -35.6424 XY= -3.0019 XZ= -0.6246 YZ= -1.1454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7555 YY= -8.8826 ZZ= 4.1272 XY= -3.0019 XZ= -0.6246 YZ= -1.1454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1460 YYY= -0.0316 ZZZ= 0.0139 XYY= -0.0815 XXY= -0.0161 XXZ= 0.0198 XZZ= 0.0271 YZZ= -0.0373 YYZ= 0.1853 XYZ= 0.0229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.3102 YYYY= -328.8296 ZZZZ= -91.7846 XXXY= -13.7636 XXXZ= 0.3267 YYYX= -9.3684 YYYZ= -3.8280 ZZZX= -1.3517 ZZZY= -2.6245 XXYY= -110.9800 XXZZ= -70.7420 YYZZ= -63.5725 XXYZ= -0.0539 YYXZ= -2.1961 ZZXY= -1.4323 N-N= 2.392387238779D+02 E-N=-1.016824879681D+03 KE= 2.316116199017D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.737 -5.417 57.159 -2.913 -6.722 51.154 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 -0.039070335 -0.011550560 0.000208819 2 1 -0.001419370 -0.020458749 -0.001176798 3 1 -0.000975875 -0.005947289 0.003238783 4 6 0.000910328 -0.166197420 0.007450023 5 1 0.001419301 -0.000057331 -0.000726001 6 1 0.000808395 -0.016121632 0.000883031 7 1 -0.001444850 -0.004998942 0.000254567 8 6 -0.014278496 0.008476692 0.040229461 9 1 -0.000728011 0.014272193 -0.001120035 10 6 0.012664436 -0.005199309 -0.043550997 11 1 0.001346133 0.003801046 -0.000447501 12 6 0.004046049 0.166837112 -0.000209100 13 1 -0.001574013 0.000184362 0.000698240 14 6 0.035751686 0.007843611 -0.003442915 15 1 0.001486704 0.023827831 0.000802931 16 1 0.001057919 0.005288386 -0.003092506 ------------------------------------------------------------------- Cartesian Forces: Max 0.166837112 RMS 0.036546978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062706331 RMS 0.016503908 Search for a saddle point. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08586 -0.00462 0.00914 0.01472 0.01568 Eigenvalues --- 0.01669 0.01775 0.01930 0.02018 0.02342 Eigenvalues --- 0.02496 0.02664 0.02910 0.04052 0.04681 Eigenvalues --- 0.06332 0.07618 0.09677 0.10541 0.10609 Eigenvalues --- 0.11831 0.12097 0.12172 0.12401 0.13624 Eigenvalues --- 0.14010 0.17277 0.17360 0.25293 0.34239 Eigenvalues --- 0.34486 0.35301 0.36239 0.37588 0.38358 Eigenvalues --- 0.38960 0.39651 0.39736 0.39905 0.42651 Eigenvalues --- 0.44474 0.513661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.34930 -0.34329 0.26288 0.25487 0.23803 D1 D7 D9 D5 D10 1 0.23467 0.20942 0.20888 0.18922 0.18403 RFO step: Lambda0=6.935819585D-05 Lambda=-8.62862931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02746617 RMS(Int)= 0.00068544 Iteration 2 RMS(Cart)= 0.00062863 RMS(Int)= 0.00040227 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00040227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 -0.00796 0.00000 -0.00322 -0.00302 2.02331 R2 2.02950 0.00220 0.00000 0.00105 0.00100 2.03051 R3 2.62392 -0.04159 0.00000 -0.01106 -0.01130 2.61262 R4 4.38173 0.01616 0.00000 0.00545 0.00519 4.38692 R5 3.93302 0.01069 0.00000 -0.05259 -0.05244 3.88057 R6 4.80973 -0.01041 0.00000 -0.06813 -0.06844 4.74129 R7 4.29100 0.02193 0.00000 0.03951 0.03984 4.33084 R8 4.90534 0.01868 0.00000 0.08546 0.08542 4.99076 R9 4.08630 0.02105 0.00000 0.03623 0.03568 4.12197 R10 4.76124 -0.01171 0.00000 -0.06453 -0.06473 4.69651 R11 4.60428 0.00622 0.00000 -0.00183 -0.00138 4.60291 R12 2.03253 -0.01086 0.00000 -0.00572 -0.00571 2.02681 R13 2.62390 -0.04293 0.00000 -0.01058 -0.01082 2.61308 R14 4.70266 0.01456 0.00000 0.01187 0.01214 4.71480 R15 5.03629 0.00222 0.00000 -0.02315 -0.02287 5.01342 R16 4.15740 0.06271 0.00000 0.12771 0.12757 4.28496 R17 4.28909 0.02255 0.00000 0.03973 0.04006 4.32915 R18 4.63233 0.00664 0.00000 -0.00319 -0.00276 4.62957 R19 4.93027 0.01849 0.00000 0.08365 0.08364 5.01391 R20 2.02630 -0.00826 0.00000 -0.00197 -0.00184 2.02446 R21 4.34241 0.01601 0.00000 0.00811 0.00784 4.35025 R22 2.02947 0.00373 0.00000 0.00156 0.00165 2.03112 R23 4.97050 0.00343 0.00000 -0.02077 -0.02047 4.95002 R24 4.74496 -0.01049 0.00000 -0.06160 -0.06191 4.68305 R25 4.66398 0.01591 0.00000 0.01410 0.01436 4.67834 R26 3.88855 0.00944 0.00000 -0.04728 -0.04717 3.84138 R27 4.00780 0.02231 0.00000 0.04120 0.04066 4.04847 R28 4.75626 -0.01258 0.00000 -0.06201 -0.06218 4.69407 R29 2.02633 -0.00831 0.00000 -0.00193 -0.00181 2.02452 R30 2.02950 0.00419 0.00000 0.00194 0.00203 2.03153 R31 2.62392 -0.04683 0.00000 -0.01058 -0.01082 2.61310 R32 2.03253 -0.01088 0.00000 -0.00570 -0.00568 2.02684 R33 2.62390 -0.03769 0.00000 -0.01133 -0.01157 2.61233 R34 2.02630 -0.00817 0.00000 -0.00341 -0.00322 2.02307 R35 2.02947 0.00276 0.00000 0.00115 0.00110 2.03057 A1 2.05004 0.00350 0.00000 -0.00084 -0.00144 2.04860 A2 2.11906 -0.00446 0.00000 0.00554 0.00500 2.12407 A3 2.11408 0.00096 0.00000 -0.00470 -0.00572 2.10835 A4 2.05685 0.00832 0.00000 0.01472 0.01478 2.07163 A5 2.16946 -0.00191 0.00000 -0.01312 -0.01406 2.15540 A6 2.05688 -0.00640 0.00000 -0.00160 -0.00150 2.05538 A7 2.11911 -0.00443 0.00000 0.00216 0.00177 2.12088 A8 2.11419 0.00164 0.00000 -0.00036 -0.00111 2.11308 A9 2.04989 0.00280 0.00000 -0.00180 -0.00226 2.04763 A10 2.05004 0.00258 0.00000 -0.00237 -0.00287 2.04717 A11 2.11906 -0.00510 0.00000 0.00274 0.00232 2.12138 A12 2.11408 0.00252 0.00000 -0.00036 -0.00112 2.11295 A13 2.05685 -0.00672 0.00000 -0.00201 -0.00191 2.05493 A14 2.16946 -0.00101 0.00000 -0.01242 -0.01340 2.15606 A15 2.05688 0.00773 0.00000 0.01443 0.01448 2.07136 A16 2.11911 -0.00448 0.00000 0.00483 0.00434 2.12345 A17 2.11419 0.00045 0.00000 -0.00419 -0.00514 2.10905 A18 2.04989 0.00403 0.00000 -0.00064 -0.00121 2.04868 D1 0.00000 0.01091 0.00000 0.04730 0.04761 0.04761 D2 3.14159 -0.00972 0.00000 0.00352 0.00406 -3.13753 D3 3.14159 0.00140 0.00000 -0.02503 -0.02493 3.11666 D4 0.00000 -0.01924 0.00000 -0.06881 -0.06848 -0.06848 D5 3.14143 0.00846 0.00000 0.00744 0.00695 -3.13481 D6 -0.00014 0.01966 0.00000 0.06954 0.06923 0.06909 D7 -0.00016 -0.01217 0.00000 -0.03634 -0.03622 -0.03639 D8 3.14145 -0.00097 0.00000 0.02575 0.02606 -3.11567 D9 0.00000 0.01038 0.00000 0.03876 0.03863 0.03862 D10 3.14159 -0.01004 0.00000 -0.00636 -0.00587 3.13572 D11 3.14159 0.00117 0.00000 -0.02495 -0.02527 3.11632 D12 0.00000 -0.01925 0.00000 -0.07007 -0.06977 -0.06977 D13 3.14143 0.00776 0.00000 -0.00116 -0.00170 3.13973 D14 -0.00014 0.01878 0.00000 0.06839 0.06806 0.06792 D15 -0.00016 -0.01266 0.00000 -0.04629 -0.04659 -0.04675 D16 3.14146 -0.00165 0.00000 0.02327 0.02317 -3.11856 Item Value Threshold Converged? Maximum Force 0.062706 0.000450 NO RMS Force 0.016504 0.000300 NO Maximum Displacement 0.090993 0.001800 NO RMS Displacement 0.027572 0.001200 NO Predicted change in Energy=-2.553441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018241 0.009143 0.004910 2 1 0 -0.005187 -0.025199 1.074971 3 1 0 0.929640 0.006522 -0.501116 4 6 0 -1.201797 -0.027253 -0.708734 5 1 0 -2.128320 -0.046823 -0.168807 6 1 0 -2.197537 -0.013641 -2.610539 7 1 0 -0.366135 0.007231 -2.684056 8 6 0 -1.261672 0.010204 -2.089710 9 1 0 0.686524 2.043130 0.874036 10 6 0 -0.250451 2.019198 0.355137 11 1 0 -1.144807 2.041458 0.951244 12 6 0 -0.313082 2.034545 -1.026152 13 1 0 0.612613 2.034780 -1.567884 14 6 0 -1.497952 1.998203 -1.737316 15 1 0 -1.511641 2.013131 -2.807689 16 1 0 -2.445332 2.017993 -1.230658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070692 0.000000 3 H 1.074498 1.832746 0.000000 4 C 1.382540 2.147902 2.141790 0.000000 5 H 2.117958 2.460720 3.076426 1.072544 0.000000 6 H 3.404471 4.288300 3.772175 2.146753 2.442939 7 H 2.711378 3.776456 2.538554 2.145092 3.071596 8 C 2.435889 3.405174 2.706564 1.382781 2.108127 9 H 2.321460 2.190165 2.469397 3.218292 3.657701 10 C 2.053509 2.181255 2.485286 2.494963 2.840661 11 H 2.508985 2.363285 3.248637 2.652987 2.565684 12 C 2.291784 2.958389 2.435754 2.267506 2.891751 13 H 2.640996 3.407326 2.313510 2.877881 3.715266 14 C 3.030059 3.772461 3.374639 2.290887 2.653247 15 H 3.762569 4.636727 3.912366 2.943600 3.404027 16 H 3.384210 3.929995 3.996083 2.449860 2.343393 6 7 8 9 10 6 H 0.000000 7 H 1.832996 0.000000 8 C 1.071296 1.074823 0.000000 9 H 4.968941 4.232375 4.088037 0.000000 10 C 4.088864 3.646654 3.322032 1.071332 0.000000 11 H 4.244758 4.237902 3.658832 1.832959 1.075040 12 C 3.202580 2.619440 2.475669 2.147091 1.382793 13 H 3.630441 2.512915 2.807873 2.443052 2.107873 14 C 2.302055 2.478165 2.032769 3.404866 2.436198 15 H 2.148750 2.313245 2.142357 4.288115 3.405011 16 H 2.468402 3.237065 2.483996 3.773445 2.707812 11 12 13 14 15 11 H 0.000000 12 C 2.145205 0.000000 13 H 3.071574 1.072560 0.000000 14 C 2.711998 1.382387 2.117671 0.000000 15 H 3.776896 2.147295 2.459683 1.070564 0.000000 16 H 2.540199 2.142098 3.076528 1.074533 1.832710 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 0.794728 1.275486 0.210666 2 1 0 1.669500 1.584619 -0.323742 3 1 0 0.847285 1.270752 1.283868 4 6 0 -0.386455 0.974176 -0.441586 5 1 0 -0.406992 1.011625 -1.513280 6 1 0 -2.435542 0.344403 -0.326793 7 1 0 -1.584538 0.542403 1.284562 8 6 0 -1.538637 0.576230 0.211253 9 1 0 2.439291 -0.358590 0.330619 10 6 0 1.543396 -0.589982 -0.209365 11 1 0 1.596854 -0.574025 -1.282957 12 6 0 0.383259 -0.967186 0.441723 13 1 0 0.396364 -0.986686 1.514025 14 6 0 -0.796524 -1.268083 -0.212927 15 1 0 -1.677429 -1.558782 0.321496 16 1 0 -0.843394 -1.279566 -1.286376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1164412 4.2389984 2.7925916 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 239.5183368675 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) = -231.505055755 A.U. after 15 cycles Convg = 0.4657D-08 -V/T = 1.9994 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 -0.033452060 -0.007083893 0.004873647 2 1 -0.000814915 -0.019508660 0.000009619 3 1 -0.001023272 -0.006061562 0.003661386 4 6 0.000051152 -0.148453859 0.007379721 5 1 -0.000200151 -0.000734819 0.001430448 6 1 0.000186619 -0.014762117 0.000140794 7 1 -0.002192047 -0.005031549 0.000313743 8 6 -0.013596667 0.010952604 0.033166127 9 1 -0.000064835 0.013170389 -0.000420176 10 6 0.012089271 -0.008362719 -0.035680730 11 1 0.002200257 0.003787270 -0.000612380 12 6 0.004047545 0.149217906 -0.001504901 13 1 0.000085102 0.000811778 -0.001478503 14 6 0.030761513 0.004088130 -0.007381770 15 1 0.000779702 0.022478360 -0.000374144 16 1 0.001142786 0.005492741 -0.003522882 ------------------------------------------------------------------- Cartesian Forces: Max 0.149217906 RMS 0.032567668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053923569 RMS 0.013950915 Search for a saddle point. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.08582 -0.00216 0.00914 0.01476 0.01568 Eigenvalues --- 0.01668 0.01775 0.01923 0.02017 0.02342 Eigenvalues --- 0.02496 0.02664 0.02923 0.04043 0.04680 Eigenvalues --- 0.06322 0.07633 0.09666 0.10528 0.10599 Eigenvalues --- 0.11813 0.12085 0.12139 0.12385 0.13611 Eigenvalues --- 0.13999 0.17272 0.17332 0.25287 0.34232 Eigenvalues --- 0.34474 0.35293 0.36228 0.37573 0.38336 Eigenvalues --- 0.38952 0.39630 0.39730 0.39894 0.42625 Eigenvalues --- 0.44473 0.514721000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35023 -0.34296 0.26197 0.25416 0.23729 D1 D7 D9 D5 D10 1 0.23327 0.20858 0.20739 0.18937 0.18452 RFO step: Lambda0=5.072322367D-05 Lambda=-7.52057965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02687858 RMS(Int)= 0.00068032 Iteration 2 RMS(Cart)= 0.00061297 RMS(Int)= 0.00040744 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00040744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02331 -0.00618 0.00000 -0.00219 -0.00198 2.02133 R2 2.03051 0.00161 0.00000 0.00063 0.00061 2.03112 R3 2.61262 -0.03177 0.00000 -0.00669 -0.00694 2.60568 R4 4.38692 0.01385 0.00000 0.00240 0.00212 4.38905 R5 3.88057 0.00758 0.00000 -0.05541 -0.05527 3.82530 R6 4.74129 -0.01016 0.00000 -0.06952 -0.06982 4.67147 R7 4.33084 0.02011 0.00000 0.03962 0.03993 4.37077 R8 4.99076 0.01854 0.00000 0.08800 0.08794 5.07870 R9 4.12197 0.01883 0.00000 0.03477 0.03424 4.15622 R10 4.69651 -0.01104 0.00000 -0.06585 -0.06608 4.63043 R11 4.60291 0.00632 0.00000 0.00134 0.00181 4.60472 R12 2.02681 -0.00858 0.00000 -0.00429 -0.00427 2.02254 R13 2.61308 -0.03290 0.00000 -0.00664 -0.00689 2.60619 R14 4.71480 0.01322 0.00000 0.01009 0.01033 4.72513 R15 5.01342 0.00213 0.00000 -0.02271 -0.02239 4.99103 R16 4.28496 0.05392 0.00000 0.12211 0.12202 4.40698 R17 4.32915 0.02065 0.00000 0.03974 0.04005 4.36920 R18 4.62957 0.00660 0.00000 -0.00015 0.00030 4.62986 R19 5.01391 0.01834 0.00000 0.08610 0.08606 5.09997 R20 2.02446 -0.00638 0.00000 -0.00103 -0.00089 2.02356 R21 4.35025 0.01380 0.00000 0.00528 0.00500 4.35525 R22 2.03112 0.00290 0.00000 0.00102 0.00109 2.03221 R23 4.95002 0.00325 0.00000 -0.01968 -0.01935 4.93068 R24 4.68305 -0.01007 0.00000 -0.06281 -0.06311 4.61995 R25 4.67834 0.01433 0.00000 0.01251 0.01274 4.69108 R26 3.84138 0.00660 0.00000 -0.05021 -0.05009 3.79128 R27 4.04847 0.02009 0.00000 0.04020 0.03968 4.08815 R28 4.69407 -0.01175 0.00000 -0.06339 -0.06359 4.63048 R29 2.02452 -0.00643 0.00000 -0.00101 -0.00088 2.02365 R30 2.03153 0.00327 0.00000 0.00130 0.00138 2.03291 R31 2.61310 -0.03609 0.00000 -0.00648 -0.00671 2.60639 R32 2.02684 -0.00858 0.00000 -0.00427 -0.00424 2.02261 R33 2.61233 -0.02862 0.00000 -0.00706 -0.00731 2.60503 R34 2.02307 -0.00635 0.00000 -0.00235 -0.00215 2.02092 R35 2.03057 0.00206 0.00000 0.00068 0.00065 2.03122 A1 2.04860 0.00258 0.00000 -0.00188 -0.00251 2.04609 A2 2.12407 -0.00341 0.00000 0.00379 0.00317 2.12724 A3 2.10835 0.00020 0.00000 -0.00635 -0.00740 2.10096 A4 2.07163 0.00703 0.00000 0.01227 0.01232 2.08395 A5 2.15540 -0.00249 0.00000 -0.01343 -0.01429 2.14111 A6 2.05538 -0.00522 0.00000 -0.00033 -0.00021 2.05517 A7 2.12088 -0.00351 0.00000 0.00130 0.00087 2.12175 A8 2.11308 0.00095 0.00000 -0.00218 -0.00298 2.11011 A9 2.04763 0.00195 0.00000 -0.00243 -0.00291 2.04471 A10 2.04717 0.00178 0.00000 -0.00297 -0.00349 2.04369 A11 2.12138 -0.00403 0.00000 0.00174 0.00128 2.12266 A12 2.11295 0.00172 0.00000 -0.00222 -0.00304 2.10991 A13 2.05493 -0.00543 0.00000 -0.00068 -0.00057 2.05437 A14 2.15606 -0.00179 0.00000 -0.01295 -0.01384 2.14222 A15 2.07136 0.00653 0.00000 0.01206 0.01209 2.08346 A16 2.12345 -0.00345 0.00000 0.00334 0.00276 2.12621 A17 2.10905 -0.00022 0.00000 -0.00581 -0.00679 2.10226 A18 2.04868 0.00301 0.00000 -0.00166 -0.00225 2.04642 D1 0.04761 0.01117 0.00000 0.04761 0.04783 0.09544 D2 -3.13753 -0.00773 0.00000 0.00636 0.00688 -3.13065 D3 3.11666 0.00092 0.00000 -0.02667 -0.02659 3.09007 D4 -0.06848 -0.01799 0.00000 -0.06792 -0.06753 -0.13601 D5 -3.13481 0.00683 0.00000 0.00469 0.00421 -3.13060 D6 0.06909 0.01849 0.00000 0.06914 0.06879 0.13788 D7 -0.03639 -0.01163 0.00000 -0.03590 -0.03580 -0.07218 D8 -3.11567 0.00003 0.00000 0.02854 0.02878 -3.08689 D9 0.03862 0.01015 0.00000 0.03813 0.03800 0.07663 D10 3.13572 -0.00816 0.00000 -0.00372 -0.00324 3.13248 D11 3.11632 0.00015 0.00000 -0.02770 -0.02796 3.08836 D12 -0.06977 -0.01816 0.00000 -0.06955 -0.06921 -0.13898 D13 3.13973 0.00615 0.00000 -0.00416 -0.00469 3.13504 D14 0.06792 0.01765 0.00000 0.06772 0.06733 0.13525 D15 -0.04675 -0.01262 0.00000 -0.04669 -0.04691 -0.09367 D16 -3.11856 -0.00112 0.00000 0.02519 0.02511 -3.09345 Item Value Threshold Converged? Maximum Force 0.053924 0.000450 NO RMS Force 0.013951 0.000300 NO Maximum Displacement 0.090904 0.001800 NO RMS Displacement 0.026987 0.001200 NO Predicted change in Energy=-2.243318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035391 0.018831 0.011876 2 1 0 -0.009368 -0.050610 1.078945 3 1 0 0.907210 0.012365 -0.504554 4 6 0 -1.217681 -0.053189 -0.694011 5 1 0 -2.145573 -0.093548 -0.162134 6 1 0 -2.198388 -0.026209 -2.599891 7 1 0 -0.368287 0.014325 -2.657622 8 6 0 -1.269014 0.021770 -2.070151 9 1 0 0.688014 2.055126 0.863102 10 6 0 -0.242752 2.006216 0.335806 11 1 0 -1.142000 2.031612 0.925711 12 6 0 -0.297472 2.061335 -1.041245 13 1 0 0.629633 2.082885 -1.575651 14 6 0 -1.481383 1.989883 -1.743788 15 1 0 -1.507287 2.040036 -2.811724 16 1 0 -2.423637 2.011793 -1.227034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069643 0.000000 3 H 1.074820 1.830725 0.000000 4 C 1.378866 2.145554 2.134327 0.000000 5 H 2.120325 2.470930 3.073752 1.070283 0.000000 6 H 3.391446 4.280916 3.746553 2.143571 2.439259 7 H 2.690178 3.754328 2.502518 2.140514 3.065590 8 C 2.420055 3.392455 2.680882 1.379136 2.102898 9 H 2.322585 2.228689 2.468076 3.240566 3.700963 10 C 2.024260 2.199377 2.450318 2.500432 2.877097 11 H 2.472037 2.375286 3.212830 2.641140 2.589763 12 C 2.312914 3.006413 2.436713 2.332073 2.971840 13 H 2.687530 3.465113 2.347626 2.958491 3.799561 14 C 3.009700 3.781304 3.339409 2.312080 2.698789 15 H 3.771533 4.663890 3.906952 2.991683 3.461201 16 H 3.348210 3.924250 3.951484 2.450019 2.375667 6 7 8 9 10 6 H 0.000000 7 H 1.831459 0.000000 8 C 1.070823 1.075401 0.000000 9 H 4.965440 4.204300 4.070438 0.000000 10 C 4.071067 3.597778 3.283271 1.070868 0.000000 11 H 4.216688 4.184299 3.609818 1.831236 1.075770 12 C 3.225011 2.609202 2.482411 2.144239 1.379240 13 H 3.673560 2.538788 2.845625 2.439610 2.102523 14 C 2.304699 2.444771 2.006261 3.392111 2.420575 15 H 2.189031 2.329071 2.163354 4.280645 3.392217 16 H 2.467575 3.203268 2.450345 3.748722 2.683050 11 12 13 14 15 11 H 0.000000 12 C 2.140801 0.000000 13 H 3.065637 1.070317 0.000000 14 C 2.691309 1.378520 2.119743 0.000000 15 H 3.755253 2.144459 2.469037 1.069427 0.000000 16 H 2.505453 2.134842 3.073930 1.074875 1.830775 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 0.788104 1.263566 0.230675 2 1 0 1.649805 1.631653 -0.285193 3 1 0 0.838058 1.220900 1.303486 4 6 0 -0.400351 1.014064 -0.422467 5 1 0 -0.444058 1.107252 -1.487789 6 1 0 -2.436035 0.354164 -0.298307 7 1 0 -1.553989 0.485574 1.301371 8 6 0 -1.524817 0.551484 0.228388 9 1 0 2.439772 -0.367765 0.302457 10 6 0 1.529574 -0.563654 -0.226623 11 1 0 1.566722 -0.514044 -1.300606 12 6 0 0.396862 -1.007896 0.422927 13 1 0 0.432610 -1.083920 1.489942 14 6 0 -0.789516 -1.257168 -0.233340 15 1 0 -1.657508 -1.607075 0.284182 16 1 0 -0.834513 -1.229117 -1.306907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762868 4.2851109 2.7993647 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 239.7187784452 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) = -231.527240956 A.U. after 13 cycles Convg = 0.4153D-08 -V/T = 1.9993 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 -0.028121280 -0.004085348 0.008148184 2 1 -0.000357526 -0.018239298 0.000802786 3 1 -0.000895123 -0.006221729 0.004017184 4 6 -0.000337340 -0.131249658 0.006733339 5 1 -0.001391526 -0.001193262 0.003040001 6 1 -0.000174375 -0.013356511 -0.000348378 7 1 -0.002760506 -0.005137757 0.000195749 8 6 -0.012590093 0.012130000 0.027002044 9 1 0.000330251 0.011975214 0.000038237 10 6 0.011152278 -0.010122216 -0.028910382 11 1 0.002842776 0.003895961 -0.000576604 12 6 0.003753120 0.132081693 -0.001881316 13 1 0.001303241 0.001251509 -0.003099868 14 6 0.025963022 0.001688237 -0.010126301 15 1 0.000244546 0.020863241 -0.001156139 16 1 0.001038535 0.005719922 -0.003878536 ------------------------------------------------------------------- Cartesian Forces: Max 0.132081693 RMS 0.028782834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045844582 RMS 0.011753734 Search for a saddle point. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08570 0.00260 0.00914 0.01484 0.01567 Eigenvalues --- 0.01667 0.01774 0.01916 0.02014 0.02340 Eigenvalues --- 0.02497 0.02664 0.02958 0.04031 0.04678 Eigenvalues --- 0.06297 0.07653 0.09633 0.10489 0.10567 Eigenvalues --- 0.11751 0.12031 0.12070 0.12335 0.13583 Eigenvalues --- 0.13968 0.17234 0.17275 0.25272 0.34212 Eigenvalues --- 0.34437 0.35273 0.36196 0.37530 0.38275 Eigenvalues --- 0.38930 0.39570 0.39711 0.39863 0.42556 Eigenvalues --- 0.44473 0.516881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35146 -0.34246 0.26113 0.25326 0.23667 D1 D7 D9 D5 D10 1 0.23165 0.20775 0.20578 0.18940 0.18480 RFO step: Lambda0=4.101881580D-05 Lambda=-6.41533974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02531872 RMS(Int)= 0.00057159 Iteration 2 RMS(Cart)= 0.00049989 RMS(Int)= 0.00034240 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02133 -0.00469 0.00000 -0.00171 -0.00158 2.01975 R2 2.03112 0.00102 0.00000 0.00007 0.00005 2.03117 R3 2.60568 -0.02358 0.00000 -0.00671 -0.00683 2.59885 R4 4.38905 0.01164 0.00000 0.02250 0.02241 4.41146 R5 3.82530 0.00521 0.00000 -0.02635 -0.02618 3.79911 R6 4.67147 -0.00952 0.00000 -0.04018 -0.04046 4.63101 R7 4.37077 0.01828 0.00000 0.06342 0.06350 4.43427 R8 5.07870 0.01780 0.00000 0.08498 0.08500 5.16370 R9 4.15622 0.01665 0.00000 0.05398 0.05368 4.20990 R10 4.63043 -0.01016 0.00000 -0.04049 -0.04068 4.58975 R11 4.60472 0.00662 0.00000 0.03376 0.03415 4.63887 R12 2.02254 -0.00664 0.00000 -0.00360 -0.00363 2.01891 R13 2.60619 -0.02472 0.00000 -0.00859 -0.00876 2.59743 R14 4.72513 0.01184 0.00000 0.03113 0.03124 4.75637 R15 4.99103 0.00226 0.00000 0.00958 0.00982 5.00085 R16 4.40698 0.04584 0.00000 0.13482 0.13454 4.54152 R17 4.36920 0.01874 0.00000 0.06449 0.06459 4.43379 R18 4.62986 0.00680 0.00000 0.03176 0.03212 4.66199 R19 5.09997 0.01762 0.00000 0.08371 0.08376 5.18373 R20 2.02356 -0.00483 0.00000 -0.00072 -0.00066 2.02290 R21 4.35525 0.01168 0.00000 0.02697 0.02685 4.38210 R22 2.03221 0.00206 0.00000 0.00058 0.00065 2.03287 R23 4.93068 0.00332 0.00000 0.01288 0.01314 4.94382 R24 4.61995 -0.00931 0.00000 -0.03351 -0.03378 4.58617 R25 4.69108 0.01279 0.00000 0.03499 0.03510 4.72617 R26 3.79128 0.00444 0.00000 -0.01898 -0.01883 3.77245 R27 4.08815 0.01789 0.00000 0.06108 0.06077 4.14891 R28 4.63048 -0.01074 0.00000 -0.03807 -0.03823 4.59225 R29 2.02365 -0.00487 0.00000 -0.00064 -0.00059 2.02305 R30 2.03291 0.00233 0.00000 0.00092 0.00101 2.03392 R31 2.60639 -0.02734 0.00000 -0.00800 -0.00814 2.59825 R32 2.02261 -0.00664 0.00000 -0.00360 -0.00361 2.01900 R33 2.60503 -0.02103 0.00000 -0.00745 -0.00757 2.59746 R34 2.02092 -0.00483 0.00000 -0.00185 -0.00172 2.01921 R35 2.03122 0.00140 0.00000 0.00008 0.00006 2.03128 A1 2.04609 0.00188 0.00000 -0.00166 -0.00223 2.04386 A2 2.12724 -0.00279 0.00000 0.00024 -0.00034 2.12690 A3 2.10096 -0.00036 0.00000 -0.00705 -0.00793 2.09302 A4 2.08395 0.00562 0.00000 0.00873 0.00859 2.09254 A5 2.14111 -0.00262 0.00000 -0.00908 -0.00994 2.13117 A6 2.05517 -0.00418 0.00000 -0.00332 -0.00345 2.05172 A7 2.12175 -0.00284 0.00000 -0.00098 -0.00144 2.12031 A8 2.11011 0.00029 0.00000 -0.00302 -0.00373 2.10638 A9 2.04471 0.00132 0.00000 -0.00258 -0.00306 2.04166 A10 2.04369 0.00119 0.00000 -0.00305 -0.00360 2.04009 A11 2.12266 -0.00327 0.00000 -0.00098 -0.00150 2.12116 A12 2.10991 0.00096 0.00000 -0.00305 -0.00381 2.10611 A13 2.05437 -0.00430 0.00000 -0.00368 -0.00380 2.05057 A14 2.14222 -0.00210 0.00000 -0.00879 -0.00967 2.13255 A15 2.08346 0.00521 0.00000 0.00865 0.00849 2.09195 A16 2.12621 -0.00283 0.00000 0.00016 -0.00036 2.12585 A17 2.10226 -0.00073 0.00000 -0.00632 -0.00712 2.09514 A18 2.04642 0.00220 0.00000 -0.00153 -0.00204 2.04439 D1 0.09544 0.01092 0.00000 0.05725 0.05740 0.15284 D2 -3.13065 -0.00596 0.00000 0.00481 0.00501 -3.12564 D3 3.09007 0.00056 0.00000 -0.01236 -0.01216 3.07791 D4 -0.13601 -0.01632 0.00000 -0.06480 -0.06456 -0.20057 D5 -3.13060 0.00527 0.00000 0.00451 0.00426 -3.12634 D6 0.13788 0.01690 0.00000 0.06748 0.06724 0.20512 D7 -0.07218 -0.01090 0.00000 -0.04655 -0.04641 -0.11859 D8 -3.08689 0.00074 0.00000 0.01642 0.01658 -3.07031 D9 0.07663 0.00967 0.00000 0.04902 0.04884 0.12547 D10 3.13248 -0.00638 0.00000 -0.00256 -0.00233 3.13015 D11 3.08836 -0.00060 0.00000 -0.01729 -0.01748 3.07088 D12 -0.13898 -0.01666 0.00000 -0.06887 -0.06864 -0.20762 D13 3.13504 0.00465 0.00000 -0.00166 -0.00188 3.13316 D14 0.13525 0.01605 0.00000 0.06397 0.06373 0.19898 D15 -0.09367 -0.01212 0.00000 -0.05466 -0.05483 -0.14850 D16 -3.09345 -0.00072 0.00000 0.01097 0.01078 -3.08267 Item Value Threshold Converged? Maximum Force 0.045845 0.000450 NO RMS Force 0.011754 0.000300 NO Maximum Displacement 0.082851 0.001800 NO RMS Displacement 0.025430 0.001200 NO Predicted change in Energy=-2.261119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049667 0.020451 0.018300 2 1 0 -0.015081 -0.081652 1.081657 3 1 0 0.888942 0.011028 -0.505361 4 6 0 -1.227716 -0.085880 -0.683279 5 1 0 -2.157187 -0.135247 -0.158832 6 1 0 -2.199860 -0.044446 -2.587299 7 1 0 -0.371702 0.014186 -2.635946 8 6 0 -1.275321 0.026247 -2.052373 9 1 0 0.689765 2.072391 0.850409 10 6 0 -0.236353 1.999553 0.318350 11 1 0 -1.138317 2.029026 0.904887 12 6 0 -0.287633 2.094887 -1.052316 13 1 0 0.641087 2.126727 -1.579536 14 6 0 -1.467329 1.990133 -1.749908 15 1 0 -1.501117 2.072744 -2.814691 16 1 0 -2.405887 2.012473 -1.226426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068807 0.000000 3 H 1.074848 1.828791 0.000000 4 C 1.375253 2.141378 2.126332 0.000000 5 H 2.120674 2.475946 3.069265 1.068362 0.000000 6 H 3.378859 4.270349 3.725351 2.138240 2.430538 7 H 2.673719 3.735899 2.475606 2.134405 3.057186 8 C 2.406232 3.379644 2.660359 1.374503 2.095057 9 H 2.334443 2.278198 2.475279 3.269109 3.741306 10 C 2.010404 2.227782 2.428790 2.516961 2.911130 11 H 2.450626 2.397471 3.189184 2.646336 2.617953 12 C 2.346515 3.060302 2.454782 2.403267 3.044182 13 H 2.732512 3.519864 2.385680 3.031721 3.868496 14 C 3.002661 3.797246 3.319302 2.346261 2.743112 15 H 3.787408 4.693747 3.911018 3.045871 3.515571 16 H 3.327051 3.927920 3.921940 2.467019 2.411287 6 7 8 9 10 6 H 0.000000 7 H 1.829745 0.000000 8 C 1.070474 1.075747 0.000000 9 H 4.964753 4.185403 4.058869 0.000000 10 C 4.059075 3.562004 3.254800 1.070554 0.000000 11 H 4.197800 4.145453 3.574253 1.829407 1.076305 12 C 3.254157 2.616156 2.500984 2.139199 1.374934 13 H 3.714910 2.569936 2.882397 2.431040 2.094767 14 C 2.318909 2.426897 1.996297 3.379567 2.406882 15 H 2.241081 2.354823 2.195511 4.270003 3.379487 16 H 2.474942 3.180851 2.430116 3.728256 2.663340 11 12 13 14 15 11 H 0.000000 12 C 2.135098 0.000000 13 H 3.057480 1.068408 0.000000 14 C 2.675388 1.374516 2.119694 0.000000 15 H 3.737486 2.139861 2.473370 1.068518 0.000000 16 H 2.479819 2.126995 3.069493 1.074906 1.828888 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 0.760186 1.273436 0.243379 2 1 0 1.600463 1.704956 -0.256695 3 1 0 0.810941 1.203201 1.314729 4 6 0 -0.432808 1.049289 -0.403029 5 1 0 -0.496725 1.176193 -1.461900 6 1 0 -2.441962 0.328623 -0.276491 7 1 0 -1.538217 0.422128 1.311738 8 6 0 -1.522292 0.511707 0.239845 9 1 0 2.445736 -0.341232 0.280719 10 6 0 1.526900 -0.521534 -0.238240 11 1 0 1.551499 -0.447351 -1.311704 12 6 0 0.429034 -1.044055 0.403715 13 1 0 0.484851 -1.155315 1.464846 14 6 0 -0.761095 -1.268596 -0.246262 15 1 0 -1.608220 -1.682055 0.256890 16 1 0 -0.807921 -1.210630 -1.318582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9975639 4.3214406 2.7843620 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 239.4668498136 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) = -231.549766868 A.U. after 13 cycles Convg = 0.3046D-08 -V/T = 1.9994 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 -0.021546197 -0.000927815 0.010534946 2 1 0.000200447 -0.016185266 0.001528250 3 1 -0.000514598 -0.006239831 0.004135134 4 6 -0.000820407 -0.110035816 0.005932104 5 1 -0.002430326 -0.001937695 0.004613752 6 1 -0.000469759 -0.011374854 -0.000884476 7 1 -0.003063606 -0.005040306 -0.000065325 8 6 -0.010584878 0.012907776 0.019405100 9 1 0.000623561 0.010241843 0.000565555 10 6 0.009292611 -0.011661894 -0.020677592 11 1 0.003240756 0.003847287 -0.000398509 12 6 0.003421170 0.110894507 -0.002239594 13 1 0.002369645 0.001980956 -0.004683102 14 6 0.019962982 -0.000675917 -0.011908097 15 1 -0.000358703 0.018371642 -0.001866114 16 1 0.000677302 0.005835383 -0.003992032 ------------------------------------------------------------------- Cartesian Forces: Max 0.110894507 RMS 0.024131121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036467196 RMS 0.009259169 Search for a saddle point. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08548 0.00767 0.00913 0.01510 0.01566 Eigenvalues --- 0.01664 0.01772 0.01989 0.02011 0.02337 Eigenvalues --- 0.02499 0.02664 0.03031 0.03996 0.04675 Eigenvalues --- 0.06036 0.07603 0.09566 0.10402 0.10511 Eigenvalues --- 0.11639 0.11890 0.11985 0.12251 0.13521 Eigenvalues --- 0.13918 0.17134 0.17240 0.25246 0.34182 Eigenvalues --- 0.34384 0.35250 0.36151 0.37469 0.38198 Eigenvalues --- 0.38902 0.39482 0.39682 0.39825 0.42459 Eigenvalues --- 0.44461 0.516051000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35337 -0.34094 0.26053 0.25168 0.23640 D1 D7 D9 D5 D10 1 0.22869 0.20710 0.20313 0.18936 0.18450 RFO step: Lambda0=3.339423104D-05 Lambda=-5.20992643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02450527 RMS(Int)= 0.00053279 Iteration 2 RMS(Cart)= 0.00044413 RMS(Int)= 0.00031651 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01975 -0.00288 0.00000 -0.00026 -0.00020 2.01955 R2 2.03117 0.00051 0.00000 -0.00022 -0.00019 2.03098 R3 2.59885 -0.01488 0.00000 -0.00082 -0.00089 2.59796 R4 4.41146 0.00894 0.00000 0.02032 0.02028 4.43174 R5 3.79911 0.00258 0.00000 -0.02661 -0.02646 3.77265 R6 4.63101 -0.00836 0.00000 -0.03955 -0.03979 4.59122 R7 4.43427 0.01573 0.00000 0.06567 0.06571 4.49998 R8 5.16370 0.01646 0.00000 0.08937 0.08932 5.25302 R9 4.20990 0.01375 0.00000 0.05348 0.05335 4.26325 R10 4.58975 -0.00876 0.00000 -0.04027 -0.04048 4.54927 R11 4.63887 0.00672 0.00000 0.04198 0.04230 4.68116 R12 2.01891 -0.00432 0.00000 -0.00115 -0.00114 2.01778 R13 2.59743 -0.01559 0.00000 -0.00315 -0.00325 2.59418 R14 4.75637 0.00996 0.00000 0.03115 0.03118 4.78755 R15 5.00085 0.00241 0.00000 0.01395 0.01418 5.01503 R16 4.54152 0.03647 0.00000 0.12847 0.12822 4.66974 R17 4.43379 0.01611 0.00000 0.06697 0.06704 4.50083 R18 4.66199 0.00678 0.00000 0.03961 0.03991 4.70190 R19 5.18373 0.01630 0.00000 0.08831 0.08829 5.27202 R20 2.02290 -0.00305 0.00000 0.00032 0.00036 2.02326 R21 4.38210 0.00909 0.00000 0.02562 0.02556 4.40766 R22 2.03287 0.00120 0.00000 -0.00028 -0.00022 2.03265 R23 4.94382 0.00336 0.00000 0.01795 0.01820 4.96202 R24 4.58617 -0.00805 0.00000 -0.03235 -0.03258 4.55359 R25 4.72617 0.01074 0.00000 0.03564 0.03569 4.76187 R26 3.77245 0.00208 0.00000 -0.01833 -0.01818 3.75427 R27 4.14891 0.01490 0.00000 0.06147 0.06130 4.21022 R28 4.59225 -0.00919 0.00000 -0.03745 -0.03763 4.55462 R29 2.02305 -0.00305 0.00000 0.00043 0.00045 2.02350 R30 2.03392 0.00135 0.00000 -0.00005 0.00002 2.03394 R31 2.59825 -0.01755 0.00000 -0.00210 -0.00217 2.59608 R32 2.01900 -0.00431 0.00000 -0.00114 -0.00112 2.01788 R33 2.59746 -0.01300 0.00000 -0.00198 -0.00207 2.59539 R34 2.01921 -0.00299 0.00000 -0.00038 -0.00030 2.01890 R35 2.03128 0.00078 0.00000 -0.00029 -0.00028 2.03100 A1 2.04386 0.00107 0.00000 -0.00266 -0.00325 2.04062 A2 2.12690 -0.00218 0.00000 -0.00312 -0.00371 2.12318 A3 2.09302 -0.00070 0.00000 -0.00666 -0.00751 2.08552 A4 2.09254 0.00379 0.00000 0.00330 0.00314 2.09568 A5 2.13117 -0.00237 0.00000 -0.00710 -0.00787 2.12329 A6 2.05172 -0.00299 0.00000 -0.00193 -0.00205 2.04967 A7 2.12031 -0.00210 0.00000 -0.00266 -0.00313 2.11717 A8 2.10638 -0.00029 0.00000 -0.00411 -0.00481 2.10157 A9 2.04166 0.00066 0.00000 -0.00306 -0.00354 2.03812 A10 2.04009 0.00058 0.00000 -0.00337 -0.00393 2.03616 A11 2.12116 -0.00243 0.00000 -0.00307 -0.00362 2.11754 A12 2.10611 0.00024 0.00000 -0.00433 -0.00508 2.10103 A13 2.05057 -0.00304 0.00000 -0.00230 -0.00240 2.04817 A14 2.13255 -0.00204 0.00000 -0.00704 -0.00783 2.12472 A15 2.09195 0.00348 0.00000 0.00344 0.00326 2.09521 A16 2.12585 -0.00218 0.00000 -0.00266 -0.00319 2.12267 A17 2.09514 -0.00101 0.00000 -0.00601 -0.00676 2.08839 A18 2.04439 0.00130 0.00000 -0.00252 -0.00303 2.04136 D1 0.15284 0.01005 0.00000 0.05597 0.05596 0.20880 D2 -3.12564 -0.00397 0.00000 0.00562 0.00570 -3.11994 D3 3.07791 0.00018 0.00000 -0.01286 -0.01273 3.06518 D4 -0.20057 -0.01385 0.00000 -0.06320 -0.06299 -0.26356 D5 -3.12634 0.00357 0.00000 0.00332 0.00321 -3.12313 D6 0.20512 0.01444 0.00000 0.06592 0.06573 0.27085 D7 -0.11859 -0.00964 0.00000 -0.04550 -0.04538 -0.16397 D8 -3.07031 0.00123 0.00000 0.01710 0.01715 -3.05317 D9 0.12547 0.00870 0.00000 0.04811 0.04795 0.17341 D10 3.13015 -0.00442 0.00000 -0.00106 -0.00096 3.12919 D11 3.07088 -0.00115 0.00000 -0.01833 -0.01840 3.05248 D12 -0.20762 -0.01428 0.00000 -0.06749 -0.06731 -0.27493 D13 3.13316 0.00297 0.00000 -0.00231 -0.00242 3.13073 D14 0.19898 0.01366 0.00000 0.06240 0.06219 0.26117 D15 -0.14850 -0.01097 0.00000 -0.05307 -0.05309 -0.20159 D16 -3.08267 -0.00027 0.00000 0.01164 0.01152 -3.07115 Item Value Threshold Converged? Maximum Force 0.036467 0.000450 NO RMS Force 0.009259 0.000300 NO Maximum Displacement 0.082398 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy=-1.861781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061615 0.021710 0.027725 2 1 0 -0.021627 -0.113578 1.087073 3 1 0 0.874512 0.009029 -0.500091 4 6 0 -1.235881 -0.117634 -0.673492 5 1 0 -2.166233 -0.176561 -0.152831 6 1 0 -2.203238 -0.061773 -2.575947 7 1 0 -0.377504 0.014526 -2.618267 8 6 0 -1.282618 0.031469 -2.037352 9 1 0 0.693286 2.088568 0.838935 10 6 0 -0.229053 1.991848 0.303647 11 1 0 -1.132389 2.025816 0.887844 12 6 0 -0.279637 2.127517 -1.062488 13 1 0 0.650051 2.170330 -1.586011 14 6 0 -1.455427 1.990944 -1.759021 15 1 0 -1.494362 2.106505 -2.820397 16 1 0 -2.391643 2.013905 -1.231692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068701 0.000000 3 H 1.074748 1.826797 0.000000 4 C 1.374781 2.138696 2.121290 0.000000 5 H 2.121634 2.478036 3.066131 1.067761 0.000000 6 H 3.372332 4.263781 3.713049 2.135002 2.426115 7 H 2.664791 3.724595 2.460537 2.129889 3.051957 8 C 2.399059 3.372413 2.648940 1.372782 2.091763 9 H 2.345174 2.328544 2.479983 3.297946 3.780377 10 C 1.996400 2.256014 2.407368 2.533460 2.943303 11 H 2.429569 2.418778 3.165666 2.653838 2.646186 12 C 2.381286 3.116038 2.477164 2.471118 3.113759 13 H 2.779781 3.579492 2.429162 3.102292 3.936160 14 C 3.002175 3.819037 3.307794 2.381738 2.789833 15 H 3.809321 4.729274 3.923618 3.102065 3.574871 16 H 3.314213 3.939522 3.901607 2.488138 2.452119 6 7 8 9 10 6 H 0.000000 7 H 1.827817 0.000000 8 C 1.070663 1.075630 0.000000 9 H 4.967417 4.171389 4.050787 0.000000 10 C 4.050534 3.531207 3.230072 1.070793 0.000000 11 H 4.183610 4.111928 3.543552 1.827408 1.076316 12 C 3.283868 2.625787 2.519871 2.136237 1.373787 13 H 3.755465 2.601714 2.917816 2.426709 2.091766 14 C 2.332432 2.409658 1.986674 3.372813 2.399706 15 H 2.294273 2.380043 2.227951 4.263430 3.372506 16 H 2.480113 3.158618 2.410203 3.716162 2.652272 11 12 13 14 15 11 H 0.000000 12 C 2.131038 0.000000 13 H 3.052529 1.067816 0.000000 14 C 2.666733 1.373423 2.120177 0.000000 15 H 3.726739 2.136876 2.475134 1.068358 0.000000 16 H 2.465420 2.121817 3.066254 1.074758 1.826930 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 -0.739703 1.282657 -0.252976 2 1 0 -1.556374 1.771991 0.232536 3 1 0 -0.794512 1.189476 -1.322273 4 6 0 0.462561 1.082602 0.383076 5 1 0 0.543755 1.240934 1.435906 6 1 0 2.448273 0.308426 0.257230 7 1 0 1.524430 0.366836 -1.318848 8 6 0 1.519845 0.476485 -0.248830 9 1 0 -2.451861 -0.319929 -0.261516 10 6 0 -1.524031 -0.483743 0.247300 11 1 0 -1.537754 -0.388799 1.319333 12 6 0 -0.458540 -1.078343 -0.383943 13 1 0 -0.531801 -1.222594 -1.439431 14 6 0 0.739869 -1.279527 0.256082 15 1 0 1.564127 -1.750974 -0.233534 16 1 0 0.791714 -1.196155 1.326346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9189611 4.3457132 2.7615020 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 238.9899097677 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) = -231.568341624 A.U. after 13 cycles Convg = 0.5919D-08 -V/T = 1.9996 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 -0.016732962 0.000992552 0.010956299 2 1 0.000628260 -0.013873966 0.001810144 3 1 -0.000120893 -0.006228518 0.004089842 4 6 -0.000817221 -0.090596456 0.004918831 5 1 -0.002806641 -0.002561668 0.005281785 6 1 -0.000494569 -0.009433508 -0.001166082 7 1 -0.003037744 -0.004898221 -0.000448623 8 6 -0.008584294 0.012421589 0.014310683 9 1 0.000618402 0.008520128 0.000862274 10 6 0.007473044 -0.012059659 -0.015134927 11 1 0.003274441 0.003800600 -0.000054573 12 6 0.002730084 0.091459151 -0.002171281 13 1 0.002765326 0.002605595 -0.005354005 14 6 0.015630974 -0.001689670 -0.011842104 15 1 -0.000795412 0.015656712 -0.002119512 16 1 0.000269205 0.005885341 -0.003938751 ------------------------------------------------------------------- Cartesian Forces: Max 0.091459151 RMS 0.019959129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028815680 RMS 0.007359598 Search for a saddle point. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.08522 0.00912 0.00933 0.01499 0.01565 Eigenvalues --- 0.01663 0.01770 0.02002 0.02094 0.02326 Eigenvalues --- 0.02499 0.02661 0.03119 0.03969 0.04671 Eigenvalues --- 0.05875 0.07472 0.09464 0.10256 0.10434 Eigenvalues --- 0.11497 0.11707 0.11842 0.12139 0.13454 Eigenvalues --- 0.13855 0.17004 0.17203 0.25210 0.34144 Eigenvalues --- 0.34315 0.35224 0.36092 0.37391 0.38105 Eigenvalues --- 0.38865 0.39371 0.39637 0.39784 0.42344 Eigenvalues --- 0.44444 0.514431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35435 -0.34069 0.25951 0.25022 0.23529 D1 D7 D9 D5 D10 1 0.22632 0.20576 0.20088 0.18894 0.18402 RFO step: Lambda0=1.807125309D-05 Lambda=-4.16135060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02419038 RMS(Int)= 0.00051595 Iteration 2 RMS(Cart)= 0.00041258 RMS(Int)= 0.00031021 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01955 -0.00164 0.00000 0.00088 0.00090 2.02046 R2 2.03098 0.00016 0.00000 -0.00039 -0.00034 2.03064 R3 2.59796 -0.00918 0.00000 0.00250 0.00244 2.60040 R4 4.43174 0.00675 0.00000 0.01856 0.01853 4.45027 R5 3.77265 0.00090 0.00000 -0.02615 -0.02601 3.74664 R6 4.59122 -0.00704 0.00000 -0.03694 -0.03716 4.55406 R7 4.49998 0.01321 0.00000 0.06674 0.06676 4.56674 R8 5.25302 0.01464 0.00000 0.09289 0.09282 5.34584 R9 4.26325 0.01119 0.00000 0.05253 0.05247 4.31572 R10 4.54927 -0.00732 0.00000 -0.03765 -0.03788 4.51139 R11 4.68116 0.00655 0.00000 0.04936 0.04964 4.73080 R12 2.01778 -0.00276 0.00000 0.00037 0.00039 2.01817 R13 2.59418 -0.00964 0.00000 0.00051 0.00044 2.59462 R14 4.78755 0.00805 0.00000 0.02980 0.02979 4.81734 R15 5.01503 0.00241 0.00000 0.01732 0.01755 5.03258 R16 4.66974 0.02882 0.00000 0.12331 0.12309 4.79283 R17 4.50083 0.01353 0.00000 0.06817 0.06822 4.56905 R18 4.70190 0.00651 0.00000 0.04683 0.04709 4.74899 R19 5.27202 0.01452 0.00000 0.09196 0.09191 5.36393 R20 2.02326 -0.00187 0.00000 0.00101 0.00105 2.02431 R21 4.40766 0.00700 0.00000 0.02418 0.02412 4.43177 R22 2.03265 0.00065 0.00000 -0.00068 -0.00064 2.03201 R23 4.96202 0.00327 0.00000 0.02215 0.02240 4.98442 R24 4.55359 -0.00665 0.00000 -0.03018 -0.03039 4.52321 R25 4.76187 0.00873 0.00000 0.03466 0.03468 4.79654 R26 3.75427 0.00070 0.00000 -0.01840 -0.01825 3.73602 R27 4.21022 0.01227 0.00000 0.06136 0.06126 4.27148 R28 4.55462 -0.00760 0.00000 -0.03551 -0.03571 4.51891 R29 2.02350 -0.00184 0.00000 0.00114 0.00116 2.02467 R30 2.03394 0.00073 0.00000 -0.00060 -0.00054 2.03340 R31 2.59608 -0.01103 0.00000 0.00134 0.00132 2.59740 R32 2.01788 -0.00275 0.00000 0.00037 0.00041 2.01829 R33 2.59539 -0.00788 0.00000 0.00158 0.00150 2.59689 R34 2.01890 -0.00174 0.00000 0.00074 0.00078 2.01969 R35 2.03100 0.00035 0.00000 -0.00048 -0.00045 2.03055 A1 2.04062 0.00038 0.00000 -0.00465 -0.00525 2.03536 A2 2.12318 -0.00174 0.00000 -0.00539 -0.00597 2.11721 A3 2.08552 -0.00083 0.00000 -0.00628 -0.00710 2.07842 A4 2.09568 0.00240 0.00000 -0.00029 -0.00044 2.09524 A5 2.12329 -0.00212 0.00000 -0.00668 -0.00739 2.11590 A6 2.04967 -0.00203 0.00000 -0.00048 -0.00059 2.04908 A7 2.11717 -0.00160 0.00000 -0.00393 -0.00442 2.11275 A8 2.10157 -0.00057 0.00000 -0.00492 -0.00564 2.09593 A9 2.03812 0.00011 0.00000 -0.00448 -0.00499 2.03313 A10 2.03616 0.00007 0.00000 -0.00466 -0.00524 2.03092 A11 2.11754 -0.00187 0.00000 -0.00468 -0.00523 2.11231 A12 2.10103 -0.00019 0.00000 -0.00522 -0.00598 2.09505 A13 2.04817 -0.00203 0.00000 -0.00070 -0.00079 2.04738 A14 2.12472 -0.00192 0.00000 -0.00677 -0.00748 2.11724 A15 2.09521 0.00219 0.00000 -0.00014 -0.00030 2.09491 A16 2.12267 -0.00171 0.00000 -0.00453 -0.00507 2.11760 A17 2.08839 -0.00107 0.00000 -0.00586 -0.00660 2.08178 A18 2.04136 0.00054 0.00000 -0.00446 -0.00500 2.03635 D1 0.20880 0.00875 0.00000 0.05260 0.05248 0.26128 D2 -3.11994 -0.00259 0.00000 0.00506 0.00509 -3.11485 D3 3.06518 -0.00024 0.00000 -0.01536 -0.01528 3.04990 D4 -0.26356 -0.01157 0.00000 -0.06289 -0.06267 -0.32623 D5 -3.12313 0.00239 0.00000 0.00211 0.00206 -3.12107 D6 0.27085 0.01209 0.00000 0.06557 0.06538 0.33624 D7 -0.16397 -0.00820 0.00000 -0.04418 -0.04408 -0.20805 D8 -3.05317 0.00150 0.00000 0.01928 0.01924 -3.03393 D9 0.17341 0.00754 0.00000 0.04598 0.04584 0.21925 D10 3.12919 -0.00298 0.00000 -0.00039 -0.00036 3.12883 D11 3.05248 -0.00149 0.00000 -0.02061 -0.02059 3.03189 D12 -0.27493 -0.01201 0.00000 -0.06697 -0.06679 -0.34172 D13 3.13073 0.00186 0.00000 -0.00284 -0.00292 3.12782 D14 0.26117 0.01143 0.00000 0.06216 0.06193 0.32310 D15 -0.20159 -0.00939 0.00000 -0.05052 -0.05044 -0.25203 D16 -3.07115 0.00018 0.00000 0.01448 0.01441 -3.05674 Item Value Threshold Converged? Maximum Force 0.028816 0.000450 NO RMS Force 0.007360 0.000300 NO Maximum Displacement 0.083041 0.001800 NO RMS Displacement 0.024229 0.001200 NO Predicted change in Energy=-1.520833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072113 0.022416 0.038780 2 1 0 -0.028011 -0.145650 1.093746 3 1 0 0.862632 0.005117 -0.490980 4 6 0 -1.242652 -0.148547 -0.664202 5 1 0 -2.173156 -0.218077 -0.144696 6 1 0 -2.207140 -0.078126 -2.565462 7 1 0 -0.384684 0.014392 -2.603041 8 6 0 -1.290278 0.037545 -2.023714 9 1 0 0.697033 2.103478 0.828416 10 6 0 -0.221602 1.983346 0.290278 11 1 0 -1.125378 2.023041 0.872904 12 6 0 -0.272886 2.159242 -1.071938 13 1 0 0.657112 2.214274 -1.594208 14 6 0 -1.444775 1.992112 -1.769947 15 1 0 -1.487796 2.140945 -2.827431 16 1 0 -2.379681 2.017113 -1.240869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069179 0.000000 3 H 1.074566 1.824097 0.000000 4 C 1.376072 2.136760 2.117980 0.000000 5 H 2.122707 2.478030 3.063615 1.067970 0.000000 6 H 3.369054 4.259456 3.705929 2.133069 2.425046 7 H 2.660260 3.717400 2.452894 2.126442 3.048957 8 C 2.395420 3.368299 2.642981 1.373016 2.091776 9 H 2.354980 2.377954 2.484219 3.325944 3.817663 10 C 1.982636 2.283782 2.387324 2.549224 2.973891 11 H 2.409903 2.440534 3.143943 2.663127 2.675062 12 C 2.416615 3.172172 2.503431 2.536254 3.181579 13 H 2.828897 3.641940 2.477846 3.171267 4.003478 14 C 3.005894 3.844214 3.302731 2.417839 2.838470 15 H 3.835035 4.768136 3.942751 3.159340 3.637550 16 H 3.307747 3.957060 3.888837 2.513058 2.498063 6 7 8 9 10 6 H 0.000000 7 H 1.825190 0.000000 8 C 1.071217 1.075294 0.000000 9 H 4.971119 4.160444 4.043777 0.000000 10 C 4.043177 3.503523 3.206676 1.071407 0.000000 11 H 4.172227 4.082340 3.515648 1.824727 1.076030 12 C 3.313272 2.637643 2.538220 2.134291 1.374483 13 H 3.795046 2.634875 2.952110 2.425485 2.092069 14 C 2.345193 2.393578 1.977018 3.369159 2.395988 15 H 2.347416 2.406125 2.260369 4.259120 3.368709 16 H 2.484823 3.137901 2.391304 3.708850 2.646292 11 12 13 14 15 11 H 0.000000 12 C 2.127840 0.000000 13 H 3.049669 1.068032 0.000000 14 C 2.662261 1.374217 2.120890 0.000000 15 H 3.719910 2.134971 2.475248 1.068773 0.000000 16 H 2.457915 2.118330 3.063631 1.074522 1.824274 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 -0.722281 1.292782 -0.259664 2 1 0 -1.513803 1.835683 0.211394 3 1 0 -0.783021 1.181983 -1.326775 4 6 0 0.491460 1.113504 0.363446 5 1 0 0.588093 1.301522 1.410284 6 1 0 2.454705 0.288712 0.239463 7 1 0 1.512450 0.317409 -1.323435 8 6 0 1.517280 0.442848 -0.255494 9 1 0 -2.457871 -0.298884 -0.243606 10 6 0 -1.520818 -0.447689 0.254091 11 1 0 -1.525234 -0.336286 1.324330 12 6 0 -0.487464 -1.110115 -0.364435 13 1 0 -0.576654 -1.285708 -1.414151 14 6 0 0.721749 -1.291240 0.262838 15 1 0 1.521342 -1.817116 -0.212956 16 1 0 0.780441 -1.187854 1.330763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8425070 4.3628385 2.7344363 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 238.3922290052 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) = -231.583527109 A.U. after 12 cycles Convg = 0.3558D-08 -V/T = 1.9998 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 -0.012870620 0.001628467 0.010277065 2 1 0.000874762 -0.011346150 0.001817633 3 1 0.000263861 -0.006073283 0.003878093 4 6 -0.000637230 -0.072737747 0.003850753 5 1 -0.002780993 -0.003026614 0.005324201 6 1 -0.000405530 -0.007549390 -0.001243701 7 1 -0.002793240 -0.004634270 -0.000829425 8 6 -0.006743912 0.010923766 0.010567943 9 1 0.000479164 0.006818294 0.000980355 10 6 0.005855395 -0.011275749 -0.011026404 11 1 0.003047809 0.003652293 0.000336275 12 6 0.001936312 0.073566643 -0.001958095 13 1 0.002753878 0.003077858 -0.005390611 14 6 0.012176619 -0.001581783 -0.010755926 15 1 -0.001017984 0.012782168 -0.002101137 16 1 -0.000138290 0.005775498 -0.003727018 ------------------------------------------------------------------- Cartesian Forces: Max 0.073566643 RMS 0.016122501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022347389 RMS 0.005802527 Search for a saddle point. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.08491 0.00912 0.00994 0.01460 0.01563 Eigenvalues --- 0.01662 0.01768 0.01994 0.02189 0.02311 Eigenvalues --- 0.02498 0.02657 0.03225 0.03944 0.04666 Eigenvalues --- 0.05738 0.07300 0.09322 0.10052 0.10339 Eigenvalues --- 0.11347 0.11498 0.11674 0.12006 0.13378 Eigenvalues --- 0.13780 0.16854 0.17160 0.25165 0.34101 Eigenvalues --- 0.34233 0.35194 0.36020 0.37300 0.38005 Eigenvalues --- 0.38812 0.39252 0.39569 0.39752 0.42218 Eigenvalues --- 0.44423 0.512571000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35474 -0.34103 0.25821 0.24880 0.23351 D1 D7 D9 D5 D10 1 0.22447 0.20383 0.19901 0.18823 0.18335 RFO step: Lambda0=5.702835154D-06 Lambda=-3.21245398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.02406662 RMS(Int)= 0.00048662 Iteration 2 RMS(Cart)= 0.00036999 RMS(Int)= 0.00029515 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02046 -0.00079 0.00000 0.00176 0.00176 2.02221 R2 2.03064 -0.00006 0.00000 -0.00041 -0.00035 2.03028 R3 2.60040 -0.00535 0.00000 0.00460 0.00456 2.60496 R4 4.45027 0.00495 0.00000 0.01755 0.01754 4.46780 R5 3.74664 -0.00006 0.00000 -0.02336 -0.02321 3.72342 R6 4.55406 -0.00566 0.00000 -0.03272 -0.03292 4.52113 R7 4.56674 0.01086 0.00000 0.06857 0.06857 4.63531 R8 5.34584 0.01258 0.00000 0.09693 0.09683 5.44267 R9 4.31572 0.00885 0.00000 0.05108 0.05109 4.36682 R10 4.51139 -0.00587 0.00000 -0.03304 -0.03327 4.47812 R11 4.73080 0.00618 0.00000 0.05780 0.05804 4.78884 R12 2.01817 -0.00169 0.00000 0.00153 0.00157 2.01974 R13 2.59462 -0.00570 0.00000 0.00336 0.00333 2.59795 R14 4.81734 0.00632 0.00000 0.02897 0.02893 4.84627 R15 5.03258 0.00236 0.00000 0.02130 0.02152 5.05410 R16 4.79283 0.02235 0.00000 0.11853 0.11832 4.91115 R17 4.56905 0.01112 0.00000 0.06987 0.06991 4.63896 R18 4.74899 0.00607 0.00000 0.05527 0.05550 4.80449 R19 5.36393 0.01249 0.00000 0.09594 0.09587 5.45980 R20 2.02431 -0.00109 0.00000 0.00145 0.00147 2.02578 R21 4.43177 0.00529 0.00000 0.02302 0.02298 4.45476 R22 2.03201 0.00031 0.00000 -0.00080 -0.00076 2.03125 R23 4.98442 0.00310 0.00000 0.02709 0.02734 5.01176 R24 4.52321 -0.00524 0.00000 -0.02683 -0.02702 4.49619 R25 4.79654 0.00692 0.00000 0.03378 0.03376 4.83030 R26 3.73602 -0.00001 0.00000 -0.01726 -0.01709 3.71893 R27 4.27148 0.00986 0.00000 0.06070 0.06066 4.33214 R28 4.51891 -0.00604 0.00000 -0.03219 -0.03239 4.48652 R29 2.02467 -0.00104 0.00000 0.00157 0.00157 2.02624 R30 2.03340 0.00035 0.00000 -0.00085 -0.00080 2.03261 R31 2.59740 -0.00659 0.00000 0.00372 0.00373 2.60112 R32 2.01829 -0.00168 0.00000 0.00153 0.00158 2.01987 R33 2.59689 -0.00454 0.00000 0.00420 0.00415 2.60104 R34 2.01969 -0.00088 0.00000 0.00162 0.00164 2.02132 R35 2.03055 0.00008 0.00000 -0.00048 -0.00043 2.03012 A1 2.03536 -0.00014 0.00000 -0.00696 -0.00753 2.02783 A2 2.11721 -0.00139 0.00000 -0.00703 -0.00755 2.10966 A3 2.07842 -0.00082 0.00000 -0.00544 -0.00618 2.07223 A4 2.09524 0.00138 0.00000 -0.00316 -0.00327 2.09197 A5 2.11590 -0.00179 0.00000 -0.00615 -0.00679 2.10910 A6 2.04908 -0.00131 0.00000 0.00059 0.00051 2.04959 A7 2.11275 -0.00125 0.00000 -0.00522 -0.00572 2.10703 A8 2.09593 -0.00067 0.00000 -0.00535 -0.00605 2.08988 A9 2.03313 -0.00028 0.00000 -0.00628 -0.00681 2.02632 A10 2.03092 -0.00031 0.00000 -0.00634 -0.00690 2.02401 A11 2.11231 -0.00146 0.00000 -0.00611 -0.00664 2.10567 A12 2.09505 -0.00042 0.00000 -0.00551 -0.00623 2.08882 A13 2.04738 -0.00129 0.00000 0.00055 0.00049 2.04786 A14 2.11724 -0.00168 0.00000 -0.00627 -0.00691 2.11033 A15 2.09491 0.00124 0.00000 -0.00308 -0.00321 2.09170 A16 2.11760 -0.00135 0.00000 -0.00609 -0.00661 2.11099 A17 2.08178 -0.00098 0.00000 -0.00545 -0.00616 2.07562 A18 2.03635 -0.00003 0.00000 -0.00674 -0.00729 2.02907 D1 0.26128 0.00716 0.00000 0.04632 0.04614 0.30741 D2 -3.11485 -0.00167 0.00000 0.00256 0.00253 -3.11232 D3 3.04990 -0.00056 0.00000 -0.01851 -0.01846 3.03144 D4 -0.32623 -0.00939 0.00000 -0.06228 -0.06207 -0.38830 D5 -3.12107 0.00157 0.00000 0.00125 0.00127 -3.11980 D6 0.33624 0.00980 0.00000 0.06491 0.06474 0.40098 D7 -0.20805 -0.00668 0.00000 -0.04186 -0.04177 -0.24982 D8 -3.03393 0.00155 0.00000 0.02180 0.02170 -3.01223 D9 0.21925 0.00623 0.00000 0.04216 0.04204 0.26129 D10 3.12883 -0.00195 0.00000 -0.00069 -0.00074 3.12809 D11 3.03189 -0.00159 0.00000 -0.02282 -0.02274 3.00915 D12 -0.34172 -0.00978 0.00000 -0.06567 -0.06551 -0.40724 D13 3.12782 0.00118 0.00000 -0.00234 -0.00236 3.12545 D14 0.32310 0.00928 0.00000 0.06180 0.06157 0.38467 D15 -0.25203 -0.00758 0.00000 -0.04589 -0.04573 -0.29776 D16 -3.05674 0.00052 0.00000 0.01825 0.01821 -3.03854 Item Value Threshold Converged? Maximum Force 0.022347 0.000450 NO RMS Force 0.005803 0.000300 NO Maximum Displacement 0.084706 0.001800 NO RMS Displacement 0.024096 0.001200 NO Predicted change in Energy=-1.211916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081359 0.021870 0.051000 2 1 0 -0.034377 -0.176977 1.101422 3 1 0 0.853362 -0.001323 -0.478195 4 6 0 -1.247923 -0.178798 -0.655457 5 1 0 -2.177891 -0.260315 -0.135024 6 1 0 -2.211499 -0.093327 -2.555271 7 1 0 -0.393322 0.013493 -2.590462 8 6 0 -1.298187 0.044199 -2.011097 9 1 0 0.700873 2.116867 0.818352 10 6 0 -0.214185 1.974605 0.277863 11 1 0 -1.117266 2.020840 0.860308 12 6 0 -0.267482 2.190199 -1.080558 13 1 0 0.662224 2.259098 -1.603414 14 6 0 -1.435164 1.994032 -1.782379 15 1 0 -1.481119 2.175462 -2.835516 16 1 0 -2.370059 2.022694 -1.253934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070109 0.000000 3 H 1.074378 1.820474 0.000000 4 C 1.378484 2.135256 2.116203 0.000000 5 H 2.123600 2.475963 3.061591 1.068802 0.000000 6 H 3.367998 4.256555 3.703522 2.131918 2.426233 7 H 2.659833 3.714180 2.452776 2.124044 3.047759 8 C 2.394455 3.366587 2.642163 1.374777 2.094339 9 H 2.364260 2.425374 2.488175 3.352610 3.853206 10 C 1.970351 2.310819 2.369720 2.564536 3.003578 11 H 2.392481 2.461947 3.124757 2.674513 2.705417 12 C 2.452899 3.227831 2.534147 2.598869 3.247878 13 H 2.880137 3.706191 2.532223 3.238922 4.070609 14 C 3.013882 3.871923 3.304495 2.454832 2.889204 15 H 3.863840 4.809003 3.968017 3.217076 3.702858 16 H 3.308216 3.980158 3.884438 2.542426 2.549709 6 7 8 9 10 6 H 0.000000 7 H 1.821652 0.000000 8 C 1.071996 1.074890 0.000000 9 H 4.974756 4.152284 4.037075 0.000000 10 C 4.036366 3.479273 3.184473 1.072240 0.000000 11 H 4.163319 4.057260 3.490675 1.821156 1.075609 12 C 3.341926 2.652111 2.556085 2.132827 1.376455 13 H 3.833825 2.670427 2.985833 2.426247 2.094811 14 C 2.357355 2.379279 1.967974 3.367721 2.394945 15 H 2.399875 2.432584 2.292469 4.256204 3.367283 16 H 2.489209 3.119405 2.374163 3.705922 2.645091 11 12 13 14 15 11 H 0.000000 12 C 2.125506 0.000000 13 H 3.048488 1.068868 0.000000 14 C 2.661874 1.376414 2.121633 0.000000 15 H 3.716909 2.133778 2.473659 1.069639 0.000000 16 H 2.457542 2.116352 3.061497 1.074293 1.820702 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 -0.705498 1.305337 -0.263662 2 1 0 -1.470631 1.897317 0.193793 3 1 0 -0.774303 1.182429 -1.328767 4 6 0 0.520750 1.141644 0.344400 5 1 0 0.631710 1.357807 1.385216 6 1 0 2.461027 0.266540 0.223605 7 1 0 1.503223 0.271949 -1.325911 8 6 0 1.514963 0.409262 -0.259892 9 1 0 -2.463558 -0.275054 -0.227323 10 6 0 -1.517723 -0.412108 0.258795 11 1 0 -1.514908 -0.287776 1.327190 12 6 0 -0.517103 -1.138950 -0.345433 13 1 0 -0.621492 -1.344457 -1.389151 14 6 0 0.704513 -1.305063 0.266591 15 1 0 1.477507 -1.882003 -0.195737 16 1 0 0.772013 -1.187489 1.332295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7692270 4.3718070 2.7036736 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 237.6886994514 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) = -231.595635806 A.U. after 12 cycles Convg = 0.4103D-08 -V/T = 2.0000 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 -0.009622431 0.001206207 0.008784945 2 1 0.000926951 -0.008708920 0.001668364 3 1 0.000571073 -0.005739783 0.003490378 4 6 -0.000423077 -0.056293234 0.002868874 5 1 -0.002456590 -0.003309319 0.004877293 6 1 -0.000304682 -0.005751975 -0.001176316 7 1 -0.002390316 -0.004238122 -0.001115829 8 6 -0.005023979 0.008681756 0.007691709 9 1 0.000321975 0.005176045 0.000972202 10 6 0.004389608 -0.009444941 -0.007872463 11 1 0.002627392 0.003383552 0.000663532 12 6 0.001210965 0.057049097 -0.001705598 13 1 0.002441330 0.003369220 -0.004928730 14 6 0.009236027 -0.000699789 -0.008930865 15 1 -0.001027152 0.009836760 -0.001931441 16 1 -0.000477094 0.005483448 -0.003356055 ------------------------------------------------------------------- Cartesian Forces: Max 0.057049097 RMS 0.012549781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016829645 RMS 0.004465645 Search for a saddle point. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.08452 0.00911 0.01009 0.01401 0.01560 Eigenvalues --- 0.01662 0.01765 0.01984 0.02264 0.02295 Eigenvalues --- 0.02496 0.02650 0.03339 0.03922 0.04660 Eigenvalues --- 0.05619 0.07085 0.09138 0.09796 0.10230 Eigenvalues --- 0.11199 0.11280 0.11498 0.11861 0.13297 Eigenvalues --- 0.13699 0.16695 0.17111 0.25111 0.34057 Eigenvalues --- 0.34141 0.35160 0.35938 0.37202 0.37904 Eigenvalues --- 0.38740 0.39140 0.39480 0.39731 0.42090 Eigenvalues --- 0.44396 0.510471000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35481 -0.34157 0.25674 0.24729 0.23137 D1 D7 D9 D5 D10 1 0.22290 0.20149 0.19732 0.18729 0.18245 RFO step: Lambda0=5.320588944D-07 Lambda=-2.34670407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02404263 RMS(Int)= 0.00043493 Iteration 2 RMS(Cart)= 0.00031349 RMS(Int)= 0.00026468 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00026468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02221 -0.00024 0.00000 0.00242 0.00238 2.02460 R2 2.03028 -0.00020 0.00000 -0.00035 -0.00029 2.02999 R3 2.60496 -0.00290 0.00000 0.00568 0.00566 2.61062 R4 4.46780 0.00352 0.00000 0.01785 0.01786 4.48567 R5 3.72342 -0.00042 0.00000 -0.01727 -0.01711 3.70631 R6 4.52113 -0.00428 0.00000 -0.02600 -0.02619 4.49494 R7 4.63531 0.00866 0.00000 0.07133 0.07130 4.70661 R8 5.44267 0.01036 0.00000 0.10183 0.10172 5.54439 R9 4.36682 0.00672 0.00000 0.04915 0.04922 4.41604 R10 4.47812 -0.00442 0.00000 -0.02511 -0.02532 4.45280 R11 4.78884 0.00560 0.00000 0.06775 0.06795 4.85680 R12 2.01974 -0.00101 0.00000 0.00239 0.00243 2.02218 R13 2.59795 -0.00317 0.00000 0.00552 0.00553 2.60348 R14 4.84627 0.00483 0.00000 0.02925 0.02919 4.87546 R15 5.05410 0.00220 0.00000 0.02608 0.02627 5.08037 R16 4.91115 0.01683 0.00000 0.11387 0.11367 5.02482 R17 4.63896 0.00885 0.00000 0.07222 0.07222 4.71118 R18 4.80449 0.00545 0.00000 0.06528 0.06547 4.86996 R19 5.45980 0.01029 0.00000 0.10049 0.10041 5.56021 R20 2.02578 -0.00059 0.00000 0.00173 0.00174 2.02752 R21 4.45476 0.00389 0.00000 0.02278 0.02278 4.47753 R22 2.03125 0.00011 0.00000 -0.00073 -0.00069 2.03056 R23 5.01176 0.00283 0.00000 0.03301 0.03322 5.04499 R24 4.49619 -0.00387 0.00000 -0.02102 -0.02120 4.47498 R25 4.83030 0.00531 0.00000 0.03362 0.03357 4.86387 R26 3.71893 -0.00022 0.00000 -0.01347 -0.01329 3.70564 R27 4.33214 0.00761 0.00000 0.05914 0.05917 4.39131 R28 4.48652 -0.00451 0.00000 -0.02578 -0.02597 4.46055 R29 2.02624 -0.00053 0.00000 0.00180 0.00180 2.02803 R30 2.03261 0.00013 0.00000 -0.00091 -0.00085 2.03176 R31 2.60112 -0.00366 0.00000 0.00528 0.00532 2.60644 R32 2.01987 -0.00101 0.00000 0.00236 0.00243 2.02230 R33 2.60104 -0.00248 0.00000 0.00596 0.00594 2.60698 R34 2.02132 -0.00031 0.00000 0.00234 0.00233 2.02365 R35 2.03012 -0.00010 0.00000 -0.00037 -0.00032 2.02980 A1 2.02783 -0.00048 0.00000 -0.00907 -0.00954 2.01829 A2 2.10966 -0.00106 0.00000 -0.00782 -0.00821 2.10145 A3 2.07223 -0.00071 0.00000 -0.00416 -0.00478 2.06745 A4 2.09197 0.00070 0.00000 -0.00525 -0.00531 2.08665 A5 2.10910 -0.00143 0.00000 -0.00547 -0.00604 2.10307 A6 2.04959 -0.00080 0.00000 0.00149 0.00146 2.05105 A7 2.10703 -0.00097 0.00000 -0.00631 -0.00678 2.10025 A8 2.08988 -0.00063 0.00000 -0.00542 -0.00608 2.08380 A9 2.02632 -0.00052 0.00000 -0.00819 -0.00871 2.01762 A10 2.02401 -0.00055 0.00000 -0.00808 -0.00859 2.01542 A11 2.10567 -0.00110 0.00000 -0.00695 -0.00741 2.09826 A12 2.08882 -0.00049 0.00000 -0.00535 -0.00598 2.08284 A13 2.04786 -0.00078 0.00000 0.00163 0.00162 2.04948 A14 2.11033 -0.00138 0.00000 -0.00558 -0.00614 2.10419 A15 2.09170 0.00062 0.00000 -0.00525 -0.00532 2.08638 A16 2.11099 -0.00105 0.00000 -0.00724 -0.00769 2.10329 A17 2.07562 -0.00079 0.00000 -0.00462 -0.00526 2.07036 A18 2.02907 -0.00039 0.00000 -0.00894 -0.00945 2.01962 D1 0.30741 0.00541 0.00000 0.03645 0.03624 0.34365 D2 -3.11232 -0.00113 0.00000 -0.00190 -0.00197 -3.11429 D3 3.03144 -0.00077 0.00000 -0.02259 -0.02255 3.00889 D4 -0.38830 -0.00732 0.00000 -0.06094 -0.06075 -0.44905 D5 -3.11980 0.00105 0.00000 0.00098 0.00106 -3.11874 D6 0.40098 0.00761 0.00000 0.06318 0.06305 0.46403 D7 -0.24982 -0.00511 0.00000 -0.03749 -0.03740 -0.28722 D8 -3.01223 0.00145 0.00000 0.02472 0.02458 -2.98765 D9 0.26129 0.00483 0.00000 0.03604 0.03594 0.29723 D10 3.12809 -0.00127 0.00000 -0.00187 -0.00196 3.12613 D11 3.00915 -0.00151 0.00000 -0.02509 -0.02499 2.98416 D12 -0.40724 -0.00761 0.00000 -0.06300 -0.06289 -0.47013 D13 3.12545 0.00082 0.00000 -0.00015 -0.00012 3.12534 D14 0.38467 0.00723 0.00000 0.06085 0.06065 0.44533 D15 -0.29776 -0.00566 0.00000 -0.03794 -0.03774 -0.33550 D16 -3.03854 0.00075 0.00000 0.02306 0.02303 -3.01551 Item Value Threshold Converged? Maximum Force 0.016830 0.000450 NO RMS Force 0.004466 0.000300 NO Maximum Displacement 0.087514 0.001800 NO RMS Displacement 0.024069 0.001200 NO Predicted change in Energy=-9.238676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089367 0.019184 0.063819 2 1 0 -0.040899 -0.206413 1.110046 3 1 0 0.846815 -0.011248 -0.462107 4 6 0 -1.251630 -0.208450 -0.647387 5 1 0 -2.180352 -0.303855 -0.124446 6 1 0 -2.216286 -0.107090 -2.545144 7 1 0 -0.403343 0.011363 -2.580749 8 6 0 -1.306147 0.050803 -1.999377 9 1 0 0.704819 2.128463 0.808621 10 6 0 -0.206950 1.966459 0.266248 11 1 0 -1.108106 2.019564 0.850255 12 6 0 -0.263511 2.220470 -1.088250 13 1 0 0.665255 2.305408 -1.613043 14 6 0 -1.426620 1.997422 -1.795781 15 1 0 -1.474088 2.208938 -2.844482 16 1 0 -2.362967 2.031604 -1.270585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071370 0.000000 3 H 1.074226 1.815981 0.000000 4 C 1.381480 2.134114 2.115818 0.000000 5 H 2.124150 2.471988 3.059962 1.070090 0.000000 6 H 3.368445 4.254714 3.705512 2.131271 2.428948 7 H 2.663153 3.714937 2.460092 2.122687 3.048040 8 C 2.395481 3.366827 2.646184 1.377701 2.098900 9 H 2.373714 2.469533 2.492645 3.377694 3.887286 10 C 1.961296 2.336865 2.356321 2.579984 3.033361 11 H 2.378619 2.482216 3.109374 2.688415 2.738252 12 C 2.490632 3.282045 2.570106 2.659021 3.312916 13 H 2.933963 3.771354 2.593167 3.305514 4.137832 14 C 3.026513 3.901403 3.313902 2.493051 2.942337 15 H 3.894956 4.850386 3.998940 3.274214 3.769818 16 H 3.316583 4.008506 3.889676 2.577070 2.607940 6 7 8 9 10 6 H 0.000000 7 H 1.817158 0.000000 8 C 1.072915 1.074525 0.000000 9 H 4.977780 4.147043 4.030571 0.000000 10 C 4.030008 3.459243 3.164021 1.073190 0.000000 11 H 4.156856 4.037493 3.469242 1.816670 1.075159 12 C 3.369482 2.669693 2.573849 2.131724 1.379270 13 H 3.871982 2.709428 3.019756 2.428442 2.099372 14 C 2.369407 2.368059 1.960942 3.367954 2.395938 15 H 2.450397 2.458736 2.323780 4.254324 3.367652 16 H 2.493998 3.104517 2.360419 3.707262 2.648492 11 12 13 14 15 11 H 0.000000 12 C 2.124031 0.000000 13 H 3.048664 1.070153 0.000000 14 C 2.665229 1.379556 2.122308 0.000000 15 H 3.717646 2.133069 2.470332 1.070872 0.000000 16 H 2.464302 2.115805 3.059800 1.074125 1.816234 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 -0.683333 1.323646 -0.265266 2 1 0 -1.419640 1.961457 0.180698 3 1 0 -0.762690 1.194869 -1.328788 4 6 0 0.554877 1.164910 0.326448 5 1 0 0.680450 1.407400 1.361109 6 1 0 2.467754 0.232329 0.210224 7 1 0 1.498195 0.225103 -1.326644 8 6 0 1.514385 0.370571 -0.262135 9 1 0 -2.469556 -0.238793 -0.213217 10 6 0 -1.516353 -0.372006 0.261540 11 1 0 -1.508230 -0.237783 1.328257 12 6 0 -0.551868 -1.162737 -0.327442 13 1 0 -0.672074 -1.396464 -1.364819 14 6 0 0.682244 -1.324190 0.267600 15 1 0 1.425265 -1.950144 -0.182808 16 1 0 0.760818 -1.199134 1.331523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7026690 4.3675504 2.6692756 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 236.8755507453 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) = -231.604879180 A.U. after 11 cycles Convg = 0.9179D-08 -V/T = 2.0003 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 -0.006826301 0.000069646 0.006814466 2 1 0.000789399 -0.006132178 0.001419145 3 1 0.000761306 -0.005154986 0.002932204 4 6 -0.000254409 -0.041261422 0.002047905 5 1 -0.001928656 -0.003362530 0.004055985 6 1 -0.000239692 -0.004088444 -0.000991941 7 1 -0.001870903 -0.003671042 -0.001244581 8 6 -0.003486127 0.005979035 0.005377004 9 1 0.000206372 0.003656014 0.000847548 10 6 0.003116880 -0.006815417 -0.005385545 11 1 0.002062093 0.002950481 0.000856902 12 6 0.000653423 0.041909721 -0.001440034 13 1 0.001924353 0.003428399 -0.004089855 14 6 0.006638475 0.000577462 -0.006710505 15 1 -0.000845429 0.006963766 -0.001661353 16 1 -0.000700784 0.004951494 -0.002827346 ------------------------------------------------------------------- Cartesian Forces: Max 0.041909721 RMS 0.009240842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012108932 RMS 0.003287516 Search for a saddle point. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.08409 0.00910 0.00995 0.01331 0.01558 Eigenvalues --- 0.01660 0.01761 0.01973 0.02279 0.02318 Eigenvalues --- 0.02493 0.02643 0.03435 0.03906 0.04653 Eigenvalues --- 0.05508 0.06843 0.08919 0.09509 0.10112 Eigenvalues --- 0.11043 0.11086 0.11325 0.11715 0.13215 Eigenvalues --- 0.13617 0.16533 0.17056 0.25051 0.34010 Eigenvalues --- 0.34048 0.35122 0.35852 0.37105 0.37806 Eigenvalues --- 0.38649 0.39051 0.39382 0.39720 0.41967 Eigenvalues --- 0.44365 0.508241000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35482 -0.34193 0.25522 0.24559 0.22928 D1 D7 D9 D5 D10 1 0.22135 0.19900 0.19559 0.18617 0.18132 RFO step: Lambda0=1.274004049D-07 Lambda=-1.58280813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02405822 RMS(Int)= 0.00035349 Iteration 2 RMS(Cart)= 0.00024723 RMS(Int)= 0.00021177 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02460 0.00005 0.00000 0.00274 0.00267 2.02727 R2 2.02999 -0.00027 0.00000 -0.00017 -0.00012 2.02988 R3 2.61062 -0.00146 0.00000 0.00590 0.00591 2.61653 R4 4.48567 0.00244 0.00000 0.02015 0.02019 4.50586 R5 3.70631 -0.00034 0.00000 -0.00677 -0.00661 3.69970 R6 4.49494 -0.00297 0.00000 -0.01626 -0.01643 4.47851 R7 4.70661 0.00661 0.00000 0.07474 0.07469 4.78130 R8 5.54439 0.00808 0.00000 0.10744 0.10732 5.65170 R9 4.41604 0.00483 0.00000 0.04703 0.04715 4.46318 R10 4.45280 -0.00303 0.00000 -0.01291 -0.01308 4.43972 R11 4.85680 0.00479 0.00000 0.07902 0.07918 4.93597 R12 2.02218 -0.00061 0.00000 0.00296 0.00301 2.02519 R13 2.60348 -0.00166 0.00000 0.00696 0.00702 2.61050 R14 4.87546 0.00358 0.00000 0.03104 0.03099 4.90645 R15 5.08037 0.00194 0.00000 0.03170 0.03183 5.11220 R16 5.02482 0.01211 0.00000 0.10788 0.10770 5.13252 R17 4.71118 0.00673 0.00000 0.07481 0.07478 4.78597 R18 4.86996 0.00463 0.00000 0.07658 0.07672 4.94667 R19 5.56021 0.00802 0.00000 0.10532 0.10522 5.66543 R20 2.02752 -0.00029 0.00000 0.00182 0.00180 2.02932 R21 4.47753 0.00278 0.00000 0.02406 0.02409 4.50163 R22 2.03056 0.00002 0.00000 -0.00046 -0.00041 2.03014 R23 5.04499 0.00244 0.00000 0.03984 0.04000 5.08499 R24 4.47498 -0.00260 0.00000 -0.01184 -0.01201 4.46298 R25 4.86387 0.00393 0.00000 0.03466 0.03459 4.89845 R26 3.70564 -0.00010 0.00000 -0.00553 -0.00536 3.70028 R27 4.39131 0.00555 0.00000 0.05636 0.05645 4.44776 R28 4.46055 -0.00307 0.00000 -0.01486 -0.01501 4.44554 R29 2.02803 -0.00025 0.00000 0.00181 0.00179 2.02982 R30 2.03176 0.00003 0.00000 -0.00074 -0.00068 2.03108 R31 2.60644 -0.00189 0.00000 0.00613 0.00621 2.61265 R32 2.02230 -0.00062 0.00000 0.00292 0.00299 2.02528 R33 2.60698 -0.00131 0.00000 0.00684 0.00685 2.61383 R34 2.02365 0.00003 0.00000 0.00282 0.00277 2.02642 R35 2.02980 -0.00019 0.00000 -0.00013 -0.00008 2.02972 A1 2.01829 -0.00060 0.00000 -0.01032 -0.01066 2.00763 A2 2.10145 -0.00074 0.00000 -0.00766 -0.00790 2.09355 A3 2.06745 -0.00052 0.00000 -0.00222 -0.00266 2.06480 A4 2.08665 0.00029 0.00000 -0.00656 -0.00657 2.08008 A5 2.10307 -0.00106 0.00000 -0.00409 -0.00455 2.09852 A6 2.05105 -0.00046 0.00000 0.00224 0.00226 2.05331 A7 2.10025 -0.00072 0.00000 -0.00697 -0.00736 2.09288 A8 2.08380 -0.00050 0.00000 -0.00483 -0.00538 2.07843 A9 2.01762 -0.00060 0.00000 -0.00969 -0.01015 2.00747 A10 2.01542 -0.00062 0.00000 -0.00935 -0.00976 2.00566 A11 2.09826 -0.00077 0.00000 -0.00702 -0.00737 2.09089 A12 2.08284 -0.00044 0.00000 -0.00447 -0.00497 2.07787 A13 2.04948 -0.00045 0.00000 0.00251 0.00255 2.05203 A14 2.10419 -0.00104 0.00000 -0.00420 -0.00466 2.09953 A15 2.08638 0.00026 0.00000 -0.00660 -0.00661 2.07977 A16 2.10329 -0.00077 0.00000 -0.00777 -0.00808 2.09521 A17 2.07036 -0.00054 0.00000 -0.00306 -0.00355 2.06681 A18 2.01962 -0.00055 0.00000 -0.01042 -0.01083 2.00878 D1 0.34365 0.00365 0.00000 0.02208 0.02188 0.36553 D2 -3.11429 -0.00087 0.00000 -0.00800 -0.00811 -3.12240 D3 3.00889 -0.00086 0.00000 -0.02762 -0.02759 2.98130 D4 -0.44905 -0.00537 0.00000 -0.05771 -0.05758 -0.50664 D5 -3.11874 0.00073 0.00000 0.00145 0.00160 -3.11714 D6 0.46403 0.00553 0.00000 0.05886 0.05878 0.52281 D7 -0.28722 -0.00356 0.00000 -0.02956 -0.02948 -0.31670 D8 -2.98765 0.00124 0.00000 0.02784 0.02771 -2.95994 D9 0.29723 0.00340 0.00000 0.02666 0.02658 0.32381 D10 3.12613 -0.00085 0.00000 -0.00368 -0.00382 3.12231 D11 2.98416 -0.00129 0.00000 -0.02728 -0.02719 2.95698 D12 -0.47013 -0.00553 0.00000 -0.05762 -0.05758 -0.52771 D13 3.12534 0.00068 0.00000 0.00421 0.00431 3.12964 D14 0.44533 0.00532 0.00000 0.05822 0.05808 0.50341 D15 -0.33550 -0.00378 0.00000 -0.02514 -0.02494 -0.36044 D16 -3.01551 0.00085 0.00000 0.02887 0.02884 -2.98667 Item Value Threshold Converged? Maximum Force 0.012109 0.000450 NO RMS Force 0.003288 0.000300 NO Maximum Displacement 0.091161 0.001800 NO RMS Displacement 0.024099 0.001200 NO Predicted change in Energy=-6.568856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095921 0.013303 0.076686 2 1 0 -0.048123 -0.232685 1.119791 3 1 0 0.843406 -0.025603 -0.442909 4 6 0 -1.253652 -0.237175 -0.640293 5 1 0 -2.180368 -0.349126 -0.113823 6 1 0 -2.221774 -0.119113 -2.534991 7 1 0 -0.414696 0.007622 -2.574590 8 6 0 -1.313949 0.056276 -1.988834 9 1 0 0.709315 2.138167 0.799118 10 6 0 -0.199929 1.960125 0.255664 11 1 0 -1.097796 2.019509 0.843458 12 6 0 -0.261160 2.249813 -1.094813 13 1 0 0.665905 2.353649 -1.622433 14 6 0 -1.419463 2.003294 -1.809481 15 1 0 -1.466240 2.239692 -2.854390 16 1 0 -2.358932 2.044872 -1.290523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072783 0.000000 3 H 1.074164 1.811004 0.000000 4 C 1.384607 2.133357 2.116925 0.000000 5 H 2.124281 2.466138 3.058787 1.071684 0.000000 6 H 3.370110 4.253832 3.712260 2.130981 2.432422 7 H 2.670377 3.720291 2.475477 2.122563 3.049629 8 C 2.398293 3.368881 2.655328 1.381417 2.104922 9 H 2.384399 2.509478 2.498502 3.401086 3.920505 10 C 1.957796 2.361816 2.349398 2.596381 3.064523 11 H 2.369927 2.500110 3.099272 2.705259 2.774668 12 C 2.530156 3.333564 2.612004 2.716015 3.376416 13 H 2.990752 3.836502 2.661508 3.370706 4.205017 14 C 3.044577 3.932023 3.332344 2.532626 2.998018 15 H 3.927567 4.890584 4.035005 3.329007 3.837012 16 H 3.334329 4.041870 3.906442 2.617667 2.673524 6 7 8 9 10 6 H 0.000000 7 H 1.811949 0.000000 8 C 1.073869 1.074305 0.000000 9 H 4.980249 4.145422 4.024990 0.000000 10 C 4.024778 3.445102 3.146975 1.074135 0.000000 11 H 4.153426 4.024595 3.452953 1.811545 1.074799 12 C 3.395575 2.690861 2.592151 2.131023 1.382554 13 H 3.909731 2.752842 3.054831 2.431506 2.105179 14 C 2.382158 2.361705 1.958106 3.369670 2.398739 15 H 2.497360 2.483176 2.353654 4.253406 3.369590 16 H 2.500069 3.095039 2.352476 3.713414 2.656910 11 12 13 14 15 11 H 0.000000 12 C 2.123651 0.000000 13 H 3.050067 1.071734 0.000000 14 C 2.672419 1.383180 2.122851 0.000000 15 H 3.722676 2.132705 2.465106 1.072337 0.000000 16 H 2.478908 2.116826 3.058619 1.074081 1.811225 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 -0.640423 1.355030 -0.264881 2 1 0 -1.339235 2.040705 0.173721 3 1 0 -0.734082 1.228229 -1.327415 4 6 0 0.606317 1.176184 0.310265 5 1 0 0.750351 1.441727 1.338491 6 1 0 2.476115 0.159886 0.200380 7 1 0 1.499733 0.161432 -1.326000 8 6 0 1.519081 0.311789 -0.262444 9 1 0 -2.477234 -0.164045 -0.202467 10 6 0 -1.520366 -0.312483 0.262438 11 1 0 -1.507684 -0.170708 1.327770 12 6 0 -0.604121 -1.174443 -0.311127 13 1 0 -0.744143 -1.433221 -1.341682 14 6 0 0.639573 -1.355843 0.266372 15 1 0 1.343137 -2.033676 -0.175721 16 1 0 0.732680 -1.231722 1.329187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6495235 4.3404445 2.6309101 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 235.9323991073 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) = -231.611470550 A.U. after 11 cycles Convg = 0.9376D-08 -V/T = 2.0006 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 -0.004519206 -0.001277893 0.004636547 2 1 0.000502503 -0.003848868 0.001106116 3 1 0.000780919 -0.004250418 0.002234854 4 6 -0.000132417 -0.027935175 0.001413313 5 1 -0.001283618 -0.003111490 0.002971730 6 1 -0.000233486 -0.002639418 -0.000722447 7 1 -0.001297535 -0.002899444 -0.001148640 8 6 -0.002195840 0.003207564 0.003567279 9 1 0.000167531 0.002348982 0.000624512 10 6 0.002061823 -0.003821866 -0.003510400 11 1 0.001427556 0.002326184 0.000840924 12 6 0.000294590 0.028444748 -0.001141184 13 1 0.001286661 0.003179149 -0.002993454 14 6 0.004419671 0.001776912 -0.004400784 15 1 -0.000528633 0.004387063 -0.001313021 16 1 -0.000750521 0.004113969 -0.002165343 ------------------------------------------------------------------- Cartesian Forces: Max 0.028444748 RMS 0.006282954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008183042 RMS 0.002263894 Search for a saddle point. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.08365 0.00909 0.00969 0.01263 0.01555 Eigenvalues --- 0.01658 0.01758 0.01963 0.02266 0.02354 Eigenvalues --- 0.02490 0.02635 0.03478 0.03894 0.04646 Eigenvalues --- 0.05405 0.06590 0.08684 0.09226 0.09996 Eigenvalues --- 0.10860 0.10947 0.11172 0.11579 0.13137 Eigenvalues --- 0.13541 0.16382 0.17000 0.24992 0.33934 Eigenvalues --- 0.33989 0.35079 0.35772 0.37021 0.37718 Eigenvalues --- 0.38557 0.38990 0.39291 0.39715 0.41855 Eigenvalues --- 0.44327 0.505921000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35487 -0.34197 0.25369 0.24376 0.22755 D1 D7 D9 D5 D10 1 0.21976 0.19666 0.19372 0.18496 0.18006 RFO step: Lambda0=4.996431363D-07 Lambda=-9.56446815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.02398957 RMS(Int)= 0.00025746 Iteration 2 RMS(Cart)= 0.00019777 RMS(Int)= 0.00014335 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00012 0.00000 0.00263 0.00255 2.02982 R2 2.02988 -0.00027 0.00000 0.00007 0.00010 2.02997 R3 2.61653 -0.00083 0.00000 0.00511 0.00515 2.62168 R4 4.50586 0.00169 0.00000 0.02510 0.02517 4.53103 R5 3.69970 0.00001 0.00000 0.00827 0.00841 3.70811 R6 4.47851 -0.00185 0.00000 -0.00378 -0.00390 4.47461 R7 4.78130 0.00473 0.00000 0.07745 0.07739 4.85869 R8 5.65170 0.00584 0.00000 0.11231 0.11220 5.76390 R9 4.46318 0.00326 0.00000 0.04536 0.04551 4.50869 R10 4.43972 -0.00182 0.00000 0.00334 0.00325 4.44297 R11 4.93597 0.00375 0.00000 0.08905 0.08913 5.02510 R12 2.02519 -0.00044 0.00000 0.00308 0.00314 2.02833 R13 2.61050 -0.00094 0.00000 0.00730 0.00740 2.61790 R14 4.90645 0.00256 0.00000 0.03435 0.03430 4.94075 R15 5.11220 0.00154 0.00000 0.03674 0.03680 5.14899 R16 5.13252 0.00818 0.00000 0.09930 0.09915 5.23168 R17 4.78597 0.00477 0.00000 0.07627 0.07622 4.86219 R18 4.94667 0.00361 0.00000 0.08652 0.08659 5.03326 R19 5.66543 0.00576 0.00000 0.10886 0.10876 5.77420 R20 2.02932 -0.00013 0.00000 0.00174 0.00170 2.03102 R21 4.50163 0.00193 0.00000 0.02731 0.02738 4.52901 R22 2.03014 0.00000 0.00000 -0.00009 -0.00004 2.03011 R23 5.08499 0.00191 0.00000 0.04591 0.04598 5.13097 R24 4.46298 -0.00154 0.00000 0.00049 0.00037 4.46334 R25 4.89845 0.00277 0.00000 0.03702 0.03694 4.93539 R26 3.70028 0.00019 0.00000 0.00716 0.00729 3.70757 R27 4.44776 0.00373 0.00000 0.05227 0.05241 4.50017 R28 4.44554 -0.00182 0.00000 0.00077 0.00068 4.44622 R29 2.02982 -0.00014 0.00000 0.00163 0.00159 2.03141 R30 2.03108 0.00000 0.00000 -0.00045 -0.00039 2.03068 R31 2.61265 -0.00104 0.00000 0.00601 0.00612 2.61877 R32 2.02528 -0.00047 0.00000 0.00303 0.00309 2.02838 R33 2.61383 -0.00080 0.00000 0.00654 0.00659 2.62042 R34 2.02642 0.00016 0.00000 0.00292 0.00284 2.02926 R35 2.02972 -0.00023 0.00000 0.00017 0.00020 2.02992 A1 2.00763 -0.00053 0.00000 -0.01002 -0.01020 1.99743 A2 2.09355 -0.00048 0.00000 -0.00657 -0.00664 2.08691 A3 2.06480 -0.00031 0.00000 0.00023 0.00000 2.06479 A4 2.08008 0.00011 0.00000 -0.00673 -0.00670 2.07339 A5 2.09852 -0.00071 0.00000 -0.00195 -0.00225 2.09627 A6 2.05331 -0.00025 0.00000 0.00289 0.00297 2.05629 A7 2.09288 -0.00049 0.00000 -0.00669 -0.00695 2.08594 A8 2.07843 -0.00033 0.00000 -0.00356 -0.00393 2.07449 A9 2.00747 -0.00051 0.00000 -0.00996 -0.01029 1.99717 A10 2.00566 -0.00052 0.00000 -0.00940 -0.00966 1.99600 A11 2.09089 -0.00049 0.00000 -0.00599 -0.00619 2.08471 A12 2.07787 -0.00032 0.00000 -0.00306 -0.00336 2.07451 A13 2.05203 -0.00026 0.00000 0.00325 0.00334 2.05537 A14 2.09953 -0.00071 0.00000 -0.00213 -0.00244 2.09709 A15 2.07977 0.00011 0.00000 -0.00676 -0.00673 2.07304 A16 2.09521 -0.00052 0.00000 -0.00735 -0.00750 2.08771 A17 2.06681 -0.00029 0.00000 -0.00075 -0.00104 2.06577 A18 2.00878 -0.00050 0.00000 -0.01038 -0.01064 1.99815 D1 0.36553 0.00207 0.00000 0.00387 0.00372 0.36925 D2 -3.12240 -0.00076 0.00000 -0.01444 -0.01457 -3.13697 D3 2.98130 -0.00081 0.00000 -0.03292 -0.03289 2.94840 D4 -0.50664 -0.00364 0.00000 -0.05123 -0.05118 -0.55782 D5 -3.11714 0.00057 0.00000 0.00258 0.00275 -3.11439 D6 0.52281 0.00368 0.00000 0.05031 0.05031 0.57312 D7 -0.31670 -0.00215 0.00000 -0.01730 -0.01723 -0.33393 D8 -2.95994 0.00096 0.00000 0.03042 0.03034 -2.92960 D9 0.32381 0.00206 0.00000 0.01382 0.01377 0.33758 D10 3.12231 -0.00063 0.00000 -0.00552 -0.00567 3.11664 D11 2.95698 -0.00098 0.00000 -0.02888 -0.02882 2.92816 D12 -0.52771 -0.00366 0.00000 -0.04822 -0.04826 -0.57597 D13 3.12964 0.00067 0.00000 0.01029 0.01043 3.14008 D14 0.50341 0.00362 0.00000 0.05254 0.05248 0.55589 D15 -0.36044 -0.00214 0.00000 -0.00740 -0.00723 -0.36767 D16 -2.98667 0.00081 0.00000 0.03485 0.03482 -2.95186 Item Value Threshold Converged? Maximum Force 0.008183 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.094423 0.001800 NO RMS Displacement 0.024051 0.001200 NO Predicted change in Energy=-4.225023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100855 0.003400 0.088797 2 1 0 -0.056584 -0.254740 1.130509 3 1 0 0.843126 -0.044783 -0.421614 4 6 0 -1.254124 -0.264139 -0.634449 5 1 0 -2.178020 -0.395929 -0.104241 6 1 0 -2.228202 -0.129240 -2.525028 7 1 0 -0.426872 0.002099 -2.572143 8 6 0 -1.321320 0.059128 -1.979857 9 1 0 0.714847 2.146300 0.789979 10 6 0 -0.193109 1.957123 0.246470 11 1 0 -1.086578 2.020992 0.840088 12 6 0 -0.260360 2.277537 -1.100092 13 1 0 0.664054 2.403615 -1.630838 14 6 0 -1.414019 2.012562 -1.822381 15 1 0 -1.457228 2.265696 -2.865063 16 1 0 -2.358134 2.062999 -1.312501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074132 0.000000 3 H 1.074216 1.806279 0.000000 4 C 1.387332 2.132900 2.119403 0.000000 5 H 2.123992 2.458664 3.057997 1.073346 0.000000 6 H 3.372726 4.253777 3.723511 2.131036 2.435949 7 H 2.680838 3.729974 2.497973 2.123649 3.052128 8 C 2.402493 3.372306 2.669034 1.385331 2.111622 9 H 2.397717 2.544810 2.507042 3.422873 3.953636 10 C 1.962245 2.385896 2.351116 2.614532 3.098342 11 H 2.367861 2.514794 3.095654 2.724731 2.815050 12 C 2.571108 3.380758 2.659169 2.768484 3.437521 13 H 3.050125 3.900154 2.736594 3.433527 4.271454 14 C 3.068181 3.962682 3.359988 2.572959 3.055573 15 H 3.960179 4.927372 4.074357 3.378899 3.902041 16 H 3.361680 4.078889 3.935033 2.663487 2.745661 6 7 8 9 10 6 H 0.000000 7 H 1.806726 0.000000 8 C 1.074769 1.074287 0.000000 9 H 4.982860 4.147890 4.021723 0.000000 10 C 4.021904 3.438219 3.135567 1.074976 0.000000 11 H 4.153409 4.019261 3.443270 1.806473 1.074592 12 C 3.419856 2.715194 2.611697 2.130874 1.385791 13 H 3.947160 2.800617 3.091948 2.434984 2.111485 14 C 2.396648 2.361899 1.961963 3.372593 2.402882 15 H 2.538847 2.504258 2.381387 4.253410 3.372662 16 H 2.508588 3.092536 2.352838 3.724322 2.670007 11 12 13 14 15 11 H 0.000000 12 C 2.124323 0.000000 13 H 3.052308 1.073372 0.000000 14 C 2.682542 1.386666 2.123205 0.000000 15 H 3.731675 2.132546 2.458082 1.073838 0.000000 16 H 2.500452 2.119387 3.057937 1.074186 1.806424 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 -0.511925 1.421778 -0.263107 2 1 0 -1.131374 2.182664 0.174038 3 1 0 -0.627621 1.310284 -1.325238 4 6 0 0.726104 1.141519 0.296741 5 1 0 0.906345 1.418384 1.317982 6 1 0 2.482692 -0.060706 0.194918 7 1 0 1.507858 0.014291 -1.324401 8 6 0 1.536388 0.166238 -0.261297 9 1 0 -2.483368 0.058708 -0.196072 10 6 0 -1.537257 -0.166819 0.261733 11 1 0 -1.513540 -0.019880 1.325966 12 6 0 -0.724734 -1.140278 -0.297377 13 1 0 -0.902055 -1.412510 -1.320399 14 6 0 0.511568 -1.422268 0.263764 15 1 0 1.133606 -2.179278 -0.175706 16 1 0 0.626591 -1.312976 1.326167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6154446 4.2834240 2.5889643 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 234.8589132874 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) = -231.615732717 A.U. after 14 cycles Convg = 0.2576D-08 -V/T = 2.0010 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 -0.002790410 -0.002270280 0.002600155 2 1 0.000158595 -0.002092715 0.000746178 3 1 0.000619551 -0.003008209 0.001473011 4 6 -0.000032671 -0.016854246 0.000931808 5 1 -0.000648994 -0.002480091 0.001794860 6 1 -0.000251459 -0.001504661 -0.000396840 7 1 -0.000753633 -0.001932796 -0.000826684 8 6 -0.001253534 0.000886747 0.002273281 9 1 0.000182467 0.001344407 0.000322405 10 6 0.001265292 -0.001065898 -0.002229625 11 1 0.000817745 0.001524016 0.000617026 12 6 0.000111129 0.017188790 -0.000769576 13 1 0.000654928 0.002545063 -0.001816534 14 6 0.002702523 0.002397997 -0.002397837 15 1 -0.000179233 0.002377255 -0.000885174 16 1 -0.000602297 0.002944620 -0.001436453 ------------------------------------------------------------------- Cartesian Forces: Max 0.017188790 RMS 0.003823309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005080944 RMS 0.001422231 Search for a saddle point. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.08326 0.00909 0.00952 0.01210 0.01553 Eigenvalues --- 0.01656 0.01755 0.01954 0.02259 0.02381 Eigenvalues --- 0.02488 0.02627 0.03448 0.03882 0.04641 Eigenvalues --- 0.05327 0.06354 0.08466 0.08982 0.09890 Eigenvalues --- 0.10703 0.10825 0.11058 0.11467 0.13077 Eigenvalues --- 0.13482 0.16254 0.16948 0.24940 0.33844 Eigenvalues --- 0.33961 0.35040 0.35710 0.36962 0.37642 Eigenvalues --- 0.38487 0.38948 0.39225 0.39714 0.41763 Eigenvalues --- 0.44286 0.503411000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35478 -0.34193 0.25202 0.24210 0.22621 D1 D7 D9 D5 D10 1 0.21843 0.19465 0.19192 0.18369 0.17894 RFO step: Lambda0=1.228551683D-07 Lambda=-4.91944224D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02371655 RMS(Int)= 0.00018726 Iteration 2 RMS(Cart)= 0.00017510 RMS(Int)= 0.00008517 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02982 0.00002 0.00000 0.00212 0.00205 2.03186 R2 2.02997 -0.00022 0.00000 0.00023 0.00023 2.03021 R3 2.62168 -0.00075 0.00000 0.00358 0.00364 2.62532 R4 4.53103 0.00120 0.00000 0.03230 0.03238 4.56341 R5 3.70811 0.00041 0.00000 0.02513 0.02522 3.73333 R6 4.47461 -0.00101 0.00000 0.00826 0.00818 4.48279 R7 4.85869 0.00306 0.00000 0.07825 0.07821 4.93690 R8 5.76390 0.00375 0.00000 0.11455 0.11446 5.87836 R9 4.50869 0.00207 0.00000 0.04572 0.04584 4.55454 R10 4.44297 -0.00092 0.00000 0.01959 0.01958 4.46255 R11 5.02510 0.00254 0.00000 0.09390 0.09391 5.11901 R12 2.02833 -0.00041 0.00000 0.00270 0.00275 2.03108 R13 2.61790 -0.00079 0.00000 0.00617 0.00627 2.62417 R14 4.94075 0.00175 0.00000 0.03845 0.03842 4.97917 R15 5.14899 0.00102 0.00000 0.03909 0.03906 5.18806 R16 5.23168 0.00508 0.00000 0.08861 0.08851 5.32019 R17 4.86219 0.00304 0.00000 0.07572 0.07567 4.93786 R18 5.03326 0.00244 0.00000 0.09120 0.09119 5.12446 R19 5.77420 0.00367 0.00000 0.10937 0.10929 5.88349 R20 2.03102 -0.00009 0.00000 0.00147 0.00141 2.03243 R21 4.52901 0.00130 0.00000 0.03228 0.03238 4.56138 R22 2.03011 0.00002 0.00000 0.00021 0.00026 2.03037 R23 5.13097 0.00126 0.00000 0.04869 0.04867 5.17964 R24 4.46334 -0.00080 0.00000 0.01288 0.01281 4.47615 R25 4.93539 0.00183 0.00000 0.04033 0.04027 4.97566 R26 3.70757 0.00047 0.00000 0.02271 0.02279 3.73037 R27 4.50017 0.00230 0.00000 0.04873 0.04886 4.54903 R28 4.44622 -0.00091 0.00000 0.01745 0.01744 4.46365 R29 2.03141 -0.00015 0.00000 0.00124 0.00120 2.03261 R30 2.03068 0.00003 0.00000 -0.00015 -0.00010 2.03058 R31 2.61877 -0.00087 0.00000 0.00488 0.00498 2.62375 R32 2.02838 -0.00044 0.00000 0.00265 0.00270 2.03108 R33 2.62042 -0.00071 0.00000 0.00502 0.00509 2.62551 R34 2.02926 0.00009 0.00000 0.00252 0.00244 2.03170 R35 2.02992 -0.00020 0.00000 0.00035 0.00036 2.03027 A1 1.99743 -0.00031 0.00000 -0.00808 -0.00815 1.98928 A2 2.08691 -0.00032 0.00000 -0.00507 -0.00506 2.08185 A3 2.06479 -0.00010 0.00000 0.00264 0.00257 2.06736 A4 2.07339 0.00009 0.00000 -0.00583 -0.00581 2.06758 A5 2.09627 -0.00043 0.00000 0.00077 0.00061 2.09688 A6 2.05629 -0.00016 0.00000 0.00321 0.00330 2.05958 A7 2.08594 -0.00032 0.00000 -0.00551 -0.00561 2.08033 A8 2.07449 -0.00018 0.00000 -0.00173 -0.00191 2.07259 A9 1.99717 -0.00029 0.00000 -0.00833 -0.00852 1.98866 A10 1.99600 -0.00028 0.00000 -0.00774 -0.00787 1.98813 A11 2.08471 -0.00030 0.00000 -0.00432 -0.00439 2.08031 A12 2.07451 -0.00018 0.00000 -0.00130 -0.00144 2.07308 A13 2.05537 -0.00018 0.00000 0.00361 0.00371 2.05908 A14 2.09709 -0.00042 0.00000 0.00042 0.00025 2.09734 A15 2.07304 0.00009 0.00000 -0.00581 -0.00578 2.06726 A16 2.08771 -0.00035 0.00000 -0.00614 -0.00617 2.08154 A17 2.06577 -0.00010 0.00000 0.00185 0.00174 2.06751 A18 1.99815 -0.00031 0.00000 -0.00852 -0.00864 1.98951 D1 0.36925 0.00088 0.00000 -0.01361 -0.01369 0.35556 D2 -3.13697 -0.00071 0.00000 -0.01864 -0.01877 3.12745 D3 2.94840 -0.00062 0.00000 -0.03623 -0.03619 2.91221 D4 -0.55782 -0.00220 0.00000 -0.04126 -0.04127 -0.59909 D5 -3.11439 0.00049 0.00000 0.00405 0.00420 -3.11019 D6 0.57312 0.00215 0.00000 0.03765 0.03772 0.61085 D7 -0.33393 -0.00103 0.00000 -0.00278 -0.00272 -0.33664 D8 -2.92960 0.00064 0.00000 0.03082 0.03081 -2.89879 D9 0.33758 0.00097 0.00000 0.00000 -0.00003 0.33754 D10 3.11664 -0.00053 0.00000 -0.00656 -0.00669 3.10995 D11 2.92816 -0.00062 0.00000 -0.02873 -0.02873 2.89942 D12 -0.57597 -0.00212 0.00000 -0.03529 -0.03539 -0.61135 D13 3.14008 0.00065 0.00000 0.01602 0.01616 -3.12695 D14 0.55589 0.00221 0.00000 0.04347 0.04348 0.59937 D15 -0.36767 -0.00092 0.00000 0.01134 0.01143 -0.35624 D16 -2.95186 0.00064 0.00000 0.03879 0.03875 -2.91311 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.095453 0.001800 NO RMS Displacement 0.023787 0.001200 NO Predicted change in Energy=-2.360457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104385 -0.010465 0.099587 2 1 0 -0.066571 -0.272967 1.141579 3 1 0 0.845147 -0.067512 -0.399749 4 6 0 -1.253557 -0.288504 -0.629893 5 1 0 -2.173904 -0.443018 -0.096710 6 1 0 -2.235700 -0.137906 -2.515306 7 1 0 -0.439046 -0.004662 -2.572585 8 6 0 -1.328094 0.058039 -1.972541 9 1 0 0.721736 2.153935 0.781052 10 6 0 -0.186397 1.958508 0.238797 11 1 0 -1.074965 2.023692 0.839489 12 6 0 -0.260703 2.302891 -1.104188 13 1 0 0.660051 2.454127 -1.637611 14 6 0 -1.410196 2.025454 -1.833577 15 1 0 -1.446910 2.286158 -2.875975 16 1 0 -2.359884 2.084849 -1.334734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075214 0.000000 3 H 1.074338 1.802536 0.000000 4 C 1.389260 2.132438 2.122820 0.000000 5 H 2.123332 2.450129 3.057369 1.074801 0.000000 6 H 3.375857 4.253960 3.737935 2.131212 2.438549 7 H 2.693052 3.742424 2.524741 2.125569 3.054807 8 C 2.407462 3.376204 2.685594 1.388651 2.117828 9 H 2.414850 2.577064 2.518799 3.443553 3.987400 10 C 1.975591 2.410156 2.361479 2.634865 3.135295 11 H 2.372189 2.526413 3.097690 2.745402 2.858110 12 C 2.612494 3.422894 2.708865 2.815323 3.495048 13 H 3.110697 3.960924 2.815177 3.492766 4.335796 14 C 3.096326 3.992446 3.394546 2.613004 3.113408 15 H 3.991343 4.959355 4.113998 3.422156 3.962478 16 H 3.396306 4.117124 3.972289 2.711746 2.820887 6 7 8 9 10 6 H 0.000000 7 H 1.802498 0.000000 8 C 1.075517 1.074426 0.000000 9 H 4.986476 4.153774 4.022047 0.000000 10 C 4.022397 3.438275 3.131337 1.075610 0.000000 11 H 4.156256 4.020058 3.440259 1.802363 1.074539 12 C 3.442290 2.740948 2.633007 2.131080 1.388427 13 H 3.984264 2.850935 3.131476 2.438002 2.117314 14 C 2.413780 2.368678 1.974024 3.376082 2.407676 15 H 2.574560 2.521049 2.407244 4.253746 3.376100 16 H 2.519884 3.096441 2.362064 3.738677 2.686263 11 12 13 14 15 11 H 0.000000 12 C 2.125760 0.000000 13 H 3.054764 1.074803 0.000000 14 C 2.694006 1.389358 2.123226 0.000000 15 H 3.743248 2.132275 2.449703 1.075131 0.000000 16 H 2.526262 2.123029 3.057468 1.074374 1.802629 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 -0.084738 1.523775 0.260585 2 1 0 0.183242 2.466762 -0.181056 3 1 0 0.071337 1.478994 1.322582 4 6 0 -1.129917 0.789911 -0.286305 5 1 0 -1.423845 0.994057 -1.299778 6 1 0 -2.272467 -1.006781 -0.193881 7 1 0 -1.399351 -0.573174 1.322250 8 6 0 -1.480131 -0.438049 0.259421 9 1 0 2.273075 1.006270 0.194207 10 6 0 1.481134 0.437448 -0.259895 11 1 0 1.402795 0.571736 -1.323128 12 6 0 1.129185 -0.789413 0.286613 13 1 0 1.420622 -0.991673 1.301185 14 6 0 0.084374 -1.523664 -0.260710 15 1 0 -0.184704 -2.465550 0.182410 16 1 0 -0.070147 -1.480688 -1.323045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971473 4.2018120 2.5447555 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 233.6936189495 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) = -231.618136750 A.U. after 12 cycles Convg = 0.7855D-08 -V/T = 2.0013 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 -0.001617629 -0.002501344 0.000931909 2 1 -0.000124484 -0.000930104 0.000389068 3 1 0.000335614 -0.001572126 0.000734433 4 6 0.000085466 -0.008375433 0.000573995 5 1 -0.000165441 -0.001492523 0.000738992 6 1 -0.000232791 -0.000734788 -0.000087262 7 1 -0.000323795 -0.000898794 -0.000368045 8 6 -0.000654641 -0.000548289 0.001406509 9 1 0.000208381 0.000661771 0.000022913 10 6 0.000653575 0.000867745 -0.001400815 11 1 0.000334876 0.000675540 0.000259538 12 6 0.000049580 0.008499764 -0.000333918 13 1 0.000168171 0.001544829 -0.000764597 14 6 0.001515761 0.002182152 -0.000955989 15 1 0.000081544 0.001067200 -0.000422255 16 1 -0.000314184 0.001554401 -0.000724480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008499764 RMS 0.001955211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002762899 RMS 0.000784614 Search for a saddle point. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.08299 0.00908 0.00937 0.01170 0.01551 Eigenvalues --- 0.01655 0.01754 0.01949 0.02255 0.02406 Eigenvalues --- 0.02490 0.02622 0.03371 0.03873 0.04637 Eigenvalues --- 0.05280 0.06157 0.08293 0.08803 0.09805 Eigenvalues --- 0.10587 0.10720 0.10989 0.11387 0.13045 Eigenvalues --- 0.13445 0.16157 0.16901 0.24903 0.33763 Eigenvalues --- 0.33945 0.35011 0.35675 0.36931 0.37576 Eigenvalues --- 0.38450 0.38916 0.39191 0.39713 0.41694 Eigenvalues --- 0.44243 0.501031000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35418 -0.34227 0.25014 0.24090 0.22501 D1 D7 D9 D5 R24 1 0.21781 0.19295 0.19055 0.18246 0.17913 RFO step: Lambda0=1.859804932D-07 Lambda=-1.83413475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.02302606 RMS(Int)= 0.00015146 Iteration 2 RMS(Cart)= 0.00015162 RMS(Int)= 0.00005390 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03186 -0.00012 0.00000 0.00148 0.00143 2.03329 R2 2.03021 -0.00012 0.00000 0.00018 0.00016 2.03037 R3 2.62532 -0.00091 0.00000 0.00169 0.00175 2.62707 R4 4.56341 0.00086 0.00000 0.04129 0.04137 4.60477 R5 3.73333 0.00068 0.00000 0.04090 0.04094 3.77427 R6 4.48279 -0.00046 0.00000 0.01780 0.01777 4.50055 R7 4.93690 0.00163 0.00000 0.07771 0.07769 5.01459 R8 5.87836 0.00194 0.00000 0.11316 0.11311 5.99148 R9 4.55454 0.00122 0.00000 0.04961 0.04968 4.60422 R10 4.46255 -0.00037 0.00000 0.03238 0.03243 4.49498 R11 5.11901 0.00128 0.00000 0.09235 0.09231 5.21132 R12 2.03108 -0.00040 0.00000 0.00191 0.00194 2.03301 R13 2.62417 -0.00088 0.00000 0.00353 0.00361 2.62778 R14 4.97917 0.00106 0.00000 0.04318 0.04317 5.02234 R15 5.18806 0.00046 0.00000 0.03848 0.03840 5.22646 R16 5.32019 0.00276 0.00000 0.07916 0.07912 5.39930 R17 4.93786 0.00161 0.00000 0.07470 0.07468 5.01254 R18 5.12446 0.00126 0.00000 0.08935 0.08930 5.21375 R19 5.88349 0.00187 0.00000 0.10664 0.10660 5.99009 R20 2.03243 -0.00012 0.00000 0.00112 0.00107 2.03351 R21 4.56138 0.00084 0.00000 0.03959 0.03968 4.60106 R22 2.03037 0.00003 0.00000 0.00014 0.00018 2.03055 R23 5.17964 0.00059 0.00000 0.04753 0.04745 5.22709 R24 4.47615 -0.00038 0.00000 0.02323 0.02320 4.49936 R25 4.97566 0.00107 0.00000 0.04495 0.04492 5.02058 R26 3.73037 0.00058 0.00000 0.03952 0.03956 3.76992 R27 4.54903 0.00126 0.00000 0.04937 0.04945 4.59848 R28 4.46365 -0.00040 0.00000 0.03156 0.03161 4.49527 R29 2.03261 -0.00020 0.00000 0.00084 0.00079 2.03340 R30 2.03058 0.00003 0.00000 -0.00014 -0.00010 2.03049 R31 2.62375 -0.00102 0.00000 0.00300 0.00308 2.62683 R32 2.03108 -0.00042 0.00000 0.00190 0.00192 2.03301 R33 2.62551 -0.00077 0.00000 0.00246 0.00252 2.62803 R34 2.03170 -0.00008 0.00000 0.00182 0.00177 2.03348 R35 2.03027 -0.00011 0.00000 0.00025 0.00023 2.03051 A1 1.98928 -0.00005 0.00000 -0.00515 -0.00518 1.98410 A2 2.08185 -0.00026 0.00000 -0.00391 -0.00389 2.07795 A3 2.06736 0.00005 0.00000 0.00425 0.00427 2.07164 A4 2.06758 0.00013 0.00000 -0.00435 -0.00437 2.06321 A5 2.09688 -0.00024 0.00000 0.00315 0.00309 2.09997 A6 2.05958 -0.00014 0.00000 0.00294 0.00298 2.06256 A7 2.08033 -0.00022 0.00000 -0.00375 -0.00376 2.07657 A8 2.07259 -0.00009 0.00000 0.00010 0.00006 2.07265 A9 1.98866 -0.00003 0.00000 -0.00498 -0.00505 1.98361 A10 1.98813 0.00000 0.00000 -0.00464 -0.00470 1.98343 A11 2.08031 -0.00021 0.00000 -0.00271 -0.00271 2.07760 A12 2.07308 -0.00006 0.00000 -0.00003 -0.00007 2.07301 A13 2.05908 -0.00014 0.00000 0.00341 0.00345 2.06253 A14 2.09734 -0.00023 0.00000 0.00267 0.00260 2.09994 A15 2.06726 0.00012 0.00000 -0.00423 -0.00424 2.06302 A16 2.08154 -0.00026 0.00000 -0.00458 -0.00457 2.07698 A17 2.06751 0.00001 0.00000 0.00410 0.00411 2.07163 A18 1.98951 -0.00007 0.00000 -0.00545 -0.00549 1.98402 D1 0.35556 0.00018 0.00000 -0.02468 -0.02470 0.33087 D2 3.12745 -0.00061 0.00000 -0.01886 -0.01896 3.10849 D3 2.91221 -0.00032 0.00000 -0.03515 -0.03511 2.87711 D4 -0.59909 -0.00111 0.00000 -0.02934 -0.02937 -0.62846 D5 -3.11019 0.00040 0.00000 0.00535 0.00546 -3.10473 D6 0.61085 0.00103 0.00000 0.02297 0.02307 0.63391 D7 -0.33664 -0.00032 0.00000 0.00963 0.00967 -0.32697 D8 -2.89879 0.00031 0.00000 0.02724 0.02728 -2.87152 D9 0.33754 0.00025 0.00000 -0.01061 -0.01064 0.32690 D10 3.10995 -0.00047 0.00000 -0.00599 -0.00609 3.10386 D11 2.89942 -0.00028 0.00000 -0.02581 -0.02585 2.87357 D12 -0.61135 -0.00099 0.00000 -0.02119 -0.02130 -0.63265 D13 -3.12695 0.00052 0.00000 0.01914 0.01924 -3.10771 D14 0.59937 0.00112 0.00000 0.03176 0.03180 0.63117 D15 -0.35624 -0.00025 0.00000 0.02538 0.02540 -0.33085 D16 -2.91311 0.00035 0.00000 0.03800 0.03796 -2.87515 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.092791 0.001800 NO RMS Displacement 0.023088 0.001200 NO Predicted change in Energy=-9.858163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107115 -0.027574 0.108715 2 1 0 -0.077700 -0.289380 1.151935 3 1 0 0.847914 -0.091582 -0.379350 4 6 0 -1.252688 -0.310348 -0.626351 5 1 0 -2.169083 -0.488311 -0.091610 6 1 0 -2.243925 -0.146437 -2.505746 7 1 0 -0.450158 -0.011945 -2.573841 8 6 0 -1.334177 0.052063 -1.966381 9 1 0 0.729631 2.162716 0.772184 10 6 0 -0.179810 1.964531 0.232296 11 1 0 -1.063901 2.027213 0.839730 12 6 0 -0.261493 2.325854 -1.107492 13 1 0 0.654836 2.503230 -1.642533 14 6 0 -1.407355 2.041830 -1.842584 15 1 0 -1.435716 2.302653 -2.886180 16 1 0 -2.362638 2.108109 -1.355155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075972 0.000000 3 H 1.074423 1.800200 0.000000 4 C 1.390188 2.131510 2.126358 0.000000 5 H 2.122292 2.441283 3.056545 1.075825 0.000000 6 H 3.378682 4.253421 3.752871 2.131090 2.439372 7 H 2.704447 3.754611 2.550907 2.127397 3.056649 8 C 2.412063 3.379232 2.702004 1.390562 2.122225 9 H 2.436740 2.609362 2.534143 3.464323 4.022018 10 C 1.997258 2.436448 2.378640 2.657709 3.174675 11 H 2.381590 2.537059 3.103303 2.765723 2.901152 12 C 2.653604 3.460960 2.757712 2.857189 3.548302 13 H 3.170553 4.018001 2.892397 3.547886 4.396499 14 C 3.127399 4.021152 3.432017 2.652524 3.169819 15 H 4.020514 4.986904 4.151087 3.459494 4.017080 16 H 3.433866 4.153841 4.012291 2.758999 2.894029 6 7 8 9 10 6 H 0.000000 7 H 1.800091 0.000000 8 C 1.076085 1.074521 0.000000 9 H 4.991898 4.161362 4.026648 0.000000 10 C 4.026615 3.442957 3.134371 1.076029 0.000000 11 H 4.160459 4.023346 3.442169 1.799912 1.074488 12 C 3.463723 2.766059 2.656778 2.131226 1.390057 13 H 4.021030 2.900767 3.173211 2.439755 2.121748 14 C 2.434778 2.380956 1.994957 3.379103 2.412047 15 H 2.606908 2.535003 2.433412 4.253462 3.378834 16 H 2.533955 3.104417 2.378793 3.753755 2.702842 11 12 13 14 15 11 H 0.000000 12 C 2.127139 0.000000 13 H 3.056515 1.075821 0.000000 14 C 2.704253 1.390694 2.122627 0.000000 15 H 3.754533 2.131448 2.440757 1.076069 0.000000 16 H 2.551623 2.126866 3.056773 1.074498 1.800297 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 0.893654 1.257466 -0.257749 2 1 0 1.166843 2.195795 0.192387 3 1 0 0.739962 1.316716 -1.319470 4 6 0 1.398867 0.078715 0.278840 5 1 0 1.781598 0.100511 1.284047 6 1 0 1.408610 -2.050748 0.196160 7 1 0 0.890653 -1.229736 -1.319750 8 6 0 1.031833 -1.150635 -0.257486 9 1 0 -1.409430 2.050976 -0.195703 10 6 0 -1.033038 1.150537 0.257483 11 1 0 -0.890548 1.229698 1.319535 12 6 0 -1.398963 -0.078604 -0.278771 13 1 0 -1.781112 -0.100640 -1.284190 14 6 0 -0.892467 -1.257410 0.257802 15 1 0 -1.164931 -2.195452 -0.193603 16 1 0 -0.740953 -1.317537 1.319863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886367 4.1053457 2.4996711 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 232.4917072244 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) = -231.619170480 A.U. after 13 cycles Convg = 0.7081D-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 -0.000732783 -0.001837522 -0.000178418 2 1 -0.000247264 -0.000201884 0.000079609 3 1 0.000049086 -0.000177113 0.000092541 4 6 0.000151852 -0.002241090 0.000298903 5 1 0.000065775 -0.000334666 -0.000009626 6 1 -0.000105676 -0.000263436 0.000130779 7 1 -0.000019077 0.000035010 0.000039704 8 6 -0.000359274 -0.001012673 0.000665931 9 1 0.000175187 0.000209181 -0.000185679 10 6 0.000169871 0.001624747 -0.000695033 11 1 0.000000424 -0.000059003 -0.000048422 12 6 0.000072495 0.002162479 0.000066714 13 1 -0.000069127 0.000345779 -0.000006115 14 6 0.000682427 0.001268270 -0.000163440 15 1 0.000174237 0.000333007 0.000001052 16 1 -0.000008152 0.000148914 -0.000088499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241090 RMS 0.000667633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000997434 RMS 0.000341549 Search for a saddle point. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.08285 0.00889 0.00908 0.01143 0.01551 Eigenvalues --- 0.01654 0.01754 0.01948 0.02253 0.02428 Eigenvalues --- 0.02504 0.02619 0.03298 0.03870 0.04636 Eigenvalues --- 0.05248 0.06007 0.08175 0.08690 0.09743 Eigenvalues --- 0.10509 0.10639 0.10954 0.11338 0.13037 Eigenvalues --- 0.13429 0.16090 0.16861 0.24884 0.33694 Eigenvalues --- 0.33937 0.34992 0.35668 0.36926 0.37517 Eigenvalues --- 0.38442 0.38887 0.39186 0.39710 0.41646 Eigenvalues --- 0.44203 0.499031000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35258 -0.34343 0.24814 0.24025 0.22362 D1 D7 D9 D5 R24 1 0.21817 0.19137 0.18995 0.18140 0.17890 RFO step: Lambda0=1.094090682D-06 Lambda=-2.33696897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00988304 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00019 0.00000 0.00036 0.00036 2.03365 R2 2.03037 0.00000 0.00000 -0.00009 -0.00009 2.03027 R3 2.62707 -0.00087 0.00000 -0.00022 -0.00021 2.62687 R4 4.60477 0.00051 0.00000 0.02584 0.02585 4.63062 R5 3.77427 0.00064 0.00000 0.02811 0.02810 3.80237 R6 4.50055 -0.00013 0.00000 0.01296 0.01296 4.51352 R7 5.01459 0.00047 0.00000 0.03538 0.03538 5.04996 R8 5.99148 0.00046 0.00000 0.04781 0.04781 6.03929 R9 4.60422 0.00052 0.00000 0.02766 0.02767 4.63189 R10 4.49498 -0.00007 0.00000 0.02008 0.02011 4.51508 R11 5.21132 0.00017 0.00000 0.03773 0.03772 5.24904 R12 2.03301 -0.00028 0.00000 0.00032 0.00031 2.03333 R13 2.62778 -0.00077 0.00000 -0.00078 -0.00077 2.62701 R14 5.02234 0.00045 0.00000 0.02419 0.02419 5.04653 R15 5.22646 0.00000 0.00000 0.01739 0.01737 5.24383 R16 5.39930 0.00100 0.00000 0.03286 0.03286 5.43216 R17 5.01254 0.00049 0.00000 0.03549 0.03549 5.04804 R18 5.21375 0.00020 0.00000 0.03612 0.03611 5.24986 R19 5.99009 0.00045 0.00000 0.04618 0.04619 6.03628 R20 2.03351 -0.00019 0.00000 0.00022 0.00021 2.03372 R21 4.60106 0.00044 0.00000 0.02614 0.02615 4.62722 R22 2.03055 0.00005 0.00000 -0.00021 -0.00020 2.03035 R23 5.22709 0.00004 0.00000 0.01940 0.01938 5.24648 R24 4.49936 -0.00019 0.00000 0.01582 0.01583 4.51518 R25 5.02058 0.00044 0.00000 0.02550 0.02550 5.04609 R26 3.76992 0.00046 0.00000 0.03065 0.03065 3.80057 R27 4.59848 0.00051 0.00000 0.02865 0.02865 4.62714 R28 4.49527 -0.00016 0.00000 0.02090 0.02092 4.51618 R29 2.03340 -0.00021 0.00000 0.00010 0.00009 2.03349 R30 2.03049 0.00004 0.00000 -0.00016 -0.00015 2.03033 R31 2.62683 -0.00096 0.00000 0.00008 0.00009 2.62691 R32 2.03301 -0.00028 0.00000 0.00036 0.00036 2.03337 R33 2.62803 -0.00066 0.00000 -0.00100 -0.00099 2.62704 R34 2.03348 -0.00023 0.00000 0.00033 0.00033 2.03380 R35 2.03051 0.00001 0.00000 -0.00019 -0.00019 2.03031 A1 1.98410 0.00013 0.00000 -0.00025 -0.00025 1.98385 A2 2.07795 -0.00021 0.00000 -0.00136 -0.00136 2.07659 A3 2.07164 0.00012 0.00000 0.00248 0.00249 2.07413 A4 2.06321 0.00016 0.00000 -0.00118 -0.00119 2.06202 A5 2.09997 -0.00011 0.00000 0.00264 0.00264 2.10260 A6 2.06256 -0.00014 0.00000 0.00055 0.00054 2.06310 A7 2.07657 -0.00016 0.00000 -0.00047 -0.00047 2.07609 A8 2.07265 -0.00001 0.00000 0.00144 0.00144 2.07409 A9 1.98361 0.00015 0.00000 0.00039 0.00038 1.98400 A10 1.98343 0.00018 0.00000 0.00037 0.00036 1.98380 A11 2.07760 -0.00019 0.00000 -0.00096 -0.00096 2.07664 A12 2.07301 0.00005 0.00000 0.00099 0.00099 2.07400 A13 2.06253 -0.00010 0.00000 0.00066 0.00065 2.06318 A14 2.09994 -0.00010 0.00000 0.00254 0.00254 2.10248 A15 2.06302 0.00012 0.00000 -0.00100 -0.00102 2.06201 A16 2.07698 -0.00019 0.00000 -0.00081 -0.00082 2.07616 A17 2.07163 0.00003 0.00000 0.00282 0.00283 2.07445 A18 1.98402 0.00012 0.00000 -0.00013 -0.00014 1.98388 D1 0.33087 -0.00010 0.00000 -0.01272 -0.01271 0.31815 D2 3.10849 -0.00040 0.00000 -0.00649 -0.00650 3.10199 D3 2.87711 0.00003 0.00000 -0.01123 -0.01122 2.86589 D4 -0.62846 -0.00027 0.00000 -0.00500 -0.00501 -0.63346 D5 -3.10473 0.00023 0.00000 0.00290 0.00292 -3.10181 D6 0.63391 0.00022 0.00000 0.00034 0.00036 0.63428 D7 -0.32697 -0.00001 0.00000 0.00878 0.00878 -0.31819 D8 -2.87152 -0.00002 0.00000 0.00622 0.00623 -2.86529 D9 0.32690 -0.00012 0.00000 -0.00791 -0.00791 0.31899 D10 3.10386 -0.00034 0.00000 -0.00143 -0.00144 3.10242 D11 2.87357 0.00003 0.00000 -0.00708 -0.00709 2.86648 D12 -0.63265 -0.00019 0.00000 -0.00059 -0.00061 -0.63326 D13 -3.10771 0.00024 0.00000 0.00798 0.00799 -3.09972 D14 0.63117 0.00026 0.00000 0.00467 0.00467 0.63585 D15 -0.33085 -0.00003 0.00000 0.01481 0.01480 -0.31604 D16 -2.87515 -0.00001 0.00000 0.01150 0.01149 -2.86367 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.036825 0.001800 NO RMS Displacement 0.009891 0.001200 NO Predicted change in Energy=-1.186136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108261 -0.037084 0.111793 2 1 0 -0.083105 -0.297194 1.155742 3 1 0 0.848868 -0.101738 -0.371944 4 6 0 -1.252490 -0.319530 -0.625283 5 1 0 -2.167375 -0.506356 -0.090645 6 1 0 -2.247805 -0.151963 -2.501558 7 1 0 -0.454164 -0.014997 -2.574023 8 6 0 -1.336575 0.045384 -1.964048 9 1 0 0.733541 2.168708 0.767853 10 6 0 -0.177114 1.970391 0.229967 11 1 0 -1.059696 2.029173 0.839839 12 6 0 -0.261798 2.335279 -1.108716 13 1 0 0.652794 2.522717 -1.643683 14 6 0 -1.406115 2.051854 -1.845450 15 1 0 -1.430619 2.310203 -2.889938 16 1 0 -2.363463 2.117775 -1.362271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076160 0.000000 3 H 1.074374 1.800167 0.000000 4 C 1.390078 2.130730 2.127750 0.000000 5 H 2.121591 2.437501 3.056235 1.075991 0.000000 6 H 3.379416 4.252395 3.758612 2.130526 2.438148 7 H 2.708088 3.758785 2.560189 2.127828 3.056745 8 C 2.413436 3.379591 2.707878 1.390153 2.122330 9 H 2.450421 2.626412 2.543100 3.475122 4.038353 10 C 2.012129 2.451089 2.389279 2.670511 3.193463 11 H 2.388450 2.542735 3.106737 2.774916 2.919188 12 C 2.672325 3.477012 2.777672 2.874577 3.569675 13 H 3.195854 4.041067 2.922931 3.570100 4.420470 14 C 3.143069 4.034295 3.448786 2.671305 3.194260 15 H 4.033457 4.998183 4.165791 3.475038 4.038793 16 H 3.449959 4.168033 4.028159 2.778106 2.922592 6 7 8 9 10 6 H 0.000000 7 H 1.800322 0.000000 8 C 1.076198 1.074413 0.000000 9 H 4.996297 4.165014 4.032018 0.000000 10 C 4.031548 3.446866 3.140654 1.076078 0.000000 11 H 4.163400 4.024892 3.445848 1.800097 1.074407 12 C 3.474278 2.776316 2.670273 2.130717 1.390103 13 H 4.037739 2.920767 3.193337 2.438718 2.122352 14 C 2.448618 2.389331 2.011174 3.379517 2.413387 15 H 2.623145 2.541618 2.448575 4.252416 3.379431 16 H 2.542256 3.108454 2.389862 3.759183 2.708702 11 12 13 14 15 11 H 0.000000 12 C 2.127724 0.000000 13 H 3.056810 1.076012 0.000000 14 C 2.707638 1.390168 2.121680 0.000000 15 H 3.758696 2.130616 2.436991 1.076243 0.000000 16 H 2.560655 2.128050 3.056301 1.074395 1.800275 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 0.990217 1.193400 -0.256475 2 1 0 1.328506 2.108086 0.198531 3 1 0 0.841411 1.268998 -1.317805 4 6 0 1.410065 -0.019636 0.276992 5 1 0 1.802089 -0.024914 1.279013 6 1 0 1.266277 -2.143853 0.198472 7 1 0 0.804571 -1.290925 -1.318268 8 6 0 0.954799 -1.219776 -0.256791 9 1 0 -1.267556 2.143979 -0.197972 10 6 0 -0.955262 1.219892 0.256428 11 1 0 -0.803444 1.290899 1.317681 12 6 0 -1.410388 0.019517 -0.276815 13 1 0 -1.802987 0.024350 -1.278635 14 6 0 -0.989536 -1.193252 0.256705 15 1 0 -1.326261 -2.108031 -0.199466 16 1 0 -0.841980 -1.269466 1.318187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873981 4.0539547 2.4779790 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 231.9167480140 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) = -231.619305097 A.U. after 12 cycles Convg = 0.6984D-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 -0.000301372 -0.000808865 -0.000307137 2 1 -0.000172811 0.000018440 -0.000035616 3 1 -0.000040376 0.000256243 -0.000113717 4 6 0.000104342 -0.000257765 0.000171276 5 1 0.000040206 0.000086819 -0.000118251 6 1 0.000011563 -0.000113920 0.000130892 7 1 0.000061072 0.000268397 0.000126560 8 6 -0.000275934 -0.000684897 0.000221519 9 1 0.000098875 0.000042461 -0.000135868 10 6 -0.000007450 0.000942637 -0.000257288 11 1 -0.000059063 -0.000189111 -0.000119532 12 6 0.000078934 0.000174771 0.000103830 13 1 -0.000051043 -0.000112211 0.000127562 14 6 0.000330524 0.000575405 -0.000041333 15 1 0.000119340 0.000136873 0.000120216 16 1 0.000063194 -0.000335280 0.000126888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942637 RMS 0.000271441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543507 RMS 0.000167676 Search for a saddle point. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08285 0.00809 0.00910 0.01122 0.01551 Eigenvalues --- 0.01655 0.01754 0.01949 0.02254 0.02443 Eigenvalues --- 0.02546 0.02624 0.03249 0.03873 0.04636 Eigenvalues --- 0.05219 0.05963 0.08156 0.08673 0.09729 Eigenvalues --- 0.10492 0.10619 0.10949 0.11330 0.13035 Eigenvalues --- 0.13432 0.16077 0.16845 0.24885 0.33670 Eigenvalues --- 0.33933 0.34988 0.35680 0.36937 0.37494 Eigenvalues --- 0.38450 0.38871 0.39196 0.39704 0.41633 Eigenvalues --- 0.44190 0.497681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.34952 -0.34602 0.24702 0.24056 0.22216 D1 D9 D7 D5 D10 1 0.21954 0.19059 0.19031 0.18103 0.17774 RFO step: Lambda0=4.041685063D-07 Lambda=-2.06774666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217238 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 -0.00012 0.00000 -0.00001 -0.00001 2.03364 R2 2.03027 0.00006 0.00000 -0.00009 -0.00009 2.03018 R3 2.62687 -0.00054 0.00000 -0.00065 -0.00065 2.62621 R4 4.63062 0.00021 0.00000 0.00834 0.00834 4.63897 R5 3.80237 0.00032 0.00000 0.00925 0.00925 3.81162 R6 4.51352 -0.00002 0.00000 0.00450 0.00450 4.51801 R7 5.04996 0.00003 0.00000 0.00689 0.00689 5.05685 R8 6.03929 -0.00002 0.00000 0.00794 0.00794 6.04723 R9 4.63189 0.00013 0.00000 0.00720 0.00720 4.63909 R10 4.51508 -0.00001 0.00000 0.00451 0.00451 4.51959 R11 5.24904 -0.00018 0.00000 0.00306 0.00306 5.25210 R12 2.03333 -0.00012 0.00000 -0.00018 -0.00018 2.03315 R13 2.62701 -0.00041 0.00000 -0.00121 -0.00121 2.62580 R14 5.04653 0.00014 0.00000 0.00770 0.00770 5.05423 R15 5.24383 -0.00012 0.00000 0.00340 0.00341 5.24724 R16 5.43216 0.00032 0.00000 0.00731 0.00731 5.43948 R17 5.04804 0.00009 0.00000 0.00874 0.00874 5.05678 R18 5.24986 -0.00016 0.00000 0.00214 0.00214 5.25200 R19 6.03628 0.00002 0.00000 0.01016 0.01016 6.04644 R20 2.03372 -0.00018 0.00000 -0.00006 -0.00006 2.03366 R21 4.62722 0.00021 0.00000 0.01094 0.01094 4.63816 R22 2.03035 0.00005 0.00000 -0.00029 -0.00029 2.03006 R23 5.24648 -0.00010 0.00000 0.00117 0.00117 5.24764 R24 4.51518 -0.00011 0.00000 0.00409 0.00409 4.51927 R25 5.04609 0.00018 0.00000 0.00836 0.00836 5.05444 R26 3.80057 0.00025 0.00000 0.01214 0.01214 3.81271 R27 4.62714 0.00019 0.00000 0.01091 0.01091 4.63804 R28 4.51618 -0.00010 0.00000 0.00447 0.00447 4.52065 R29 2.03349 -0.00010 0.00000 0.00007 0.00007 2.03356 R30 2.03033 0.00002 0.00000 -0.00027 -0.00027 2.03007 R31 2.62691 -0.00054 0.00000 -0.00058 -0.00059 2.62633 R32 2.03337 -0.00011 0.00000 -0.00019 -0.00019 2.03318 R33 2.62704 -0.00040 0.00000 -0.00122 -0.00122 2.62582 R34 2.03380 -0.00020 0.00000 -0.00016 -0.00016 2.03364 R35 2.03031 0.00008 0.00000 -0.00015 -0.00015 2.03017 A1 1.98385 0.00013 0.00000 0.00120 0.00120 1.98504 A2 2.07659 -0.00013 0.00000 -0.00008 -0.00008 2.07651 A3 2.07413 0.00007 0.00000 0.00044 0.00044 2.07457 A4 2.06202 0.00012 0.00000 0.00043 0.00043 2.06245 A5 2.10260 -0.00007 0.00000 0.00028 0.00028 2.10288 A6 2.06310 -0.00008 0.00000 0.00011 0.00011 2.06321 A7 2.07609 -0.00008 0.00000 0.00083 0.00083 2.07692 A8 2.07409 0.00000 0.00000 0.00037 0.00037 2.07446 A9 1.98400 0.00013 0.00000 0.00122 0.00121 1.98521 A10 1.98380 0.00015 0.00000 0.00134 0.00134 1.98513 A11 2.07664 -0.00010 0.00000 0.00014 0.00013 2.07678 A12 2.07400 0.00003 0.00000 -0.00006 -0.00006 2.07394 A13 2.06318 -0.00004 0.00000 0.00005 0.00005 2.06323 A14 2.10248 -0.00007 0.00000 0.00040 0.00040 2.10288 A15 2.06201 0.00009 0.00000 0.00047 0.00046 2.06247 A16 2.07616 -0.00012 0.00000 0.00062 0.00062 2.07678 A17 2.07445 0.00002 0.00000 0.00060 0.00060 2.07505 A18 1.98388 0.00013 0.00000 0.00121 0.00120 1.98508 D1 0.31815 -0.00006 0.00000 -0.00282 -0.00282 0.31533 D2 3.10199 -0.00018 0.00000 -0.00027 -0.00027 3.10172 D3 2.86589 0.00011 0.00000 0.00039 0.00039 2.86628 D4 -0.63346 -0.00001 0.00000 0.00295 0.00295 -0.63052 D5 -3.10181 0.00009 0.00000 -0.00010 -0.00010 -3.10191 D6 0.63428 -0.00003 0.00000 -0.00486 -0.00486 0.62941 D7 -0.31819 0.00001 0.00000 0.00252 0.00252 -0.31567 D8 -2.86529 -0.00011 0.00000 -0.00225 -0.00225 -2.86754 D9 0.31899 -0.00011 0.00000 -0.00219 -0.00219 0.31679 D10 3.10242 -0.00017 0.00000 0.00073 0.00073 3.10315 D11 2.86648 0.00008 0.00000 0.00081 0.00081 2.86729 D12 -0.63326 0.00002 0.00000 0.00373 0.00373 -0.62953 D13 -3.09972 0.00005 0.00000 -0.00042 -0.00042 -3.10014 D14 0.63585 -0.00004 0.00000 -0.00521 -0.00521 0.63063 D15 -0.31604 -0.00004 0.00000 0.00241 0.00241 -0.31363 D16 -2.86367 -0.00013 0.00000 -0.00237 -0.00237 -2.86604 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.006173 0.001800 NO RMS Displacement 0.002173 0.001200 NO Predicted change in Energy=-1.014965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108949 -0.039535 0.111641 2 1 0 -0.084209 -0.298639 1.155846 3 1 0 0.848111 -0.102622 -0.372334 4 6 0 -1.253133 -0.321487 -0.625042 5 1 0 -2.167800 -0.509486 -0.090630 6 1 0 -2.248294 -0.154700 -2.501359 7 1 0 -0.454254 -0.015076 -2.572743 8 6 0 -1.337197 0.042117 -1.963499 9 1 0 0.734252 2.170744 0.767305 10 6 0 -0.176605 1.972902 0.229514 11 1 0 -1.059633 2.030188 0.838633 12 6 0 -0.261110 2.336902 -1.109100 13 1 0 0.653382 2.525203 -1.643733 14 6 0 -1.405331 2.055105 -1.845391 15 1 0 -1.430126 2.313015 -2.889890 16 1 0 -2.362479 2.117988 -1.361582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 H 1.074326 1.800827 0.000000 4 C 1.389732 2.130368 2.127673 0.000000 5 H 2.121470 2.437112 3.056242 1.075897 0.000000 6 H 3.379028 4.251957 3.758083 2.130430 2.438025 7 H 2.706613 3.757622 2.558441 2.127355 3.056397 8 C 2.412771 3.378817 2.707088 1.389511 2.121745 9 H 2.454835 2.630341 2.545571 3.478440 4.042474 10 C 2.017021 2.454898 2.391665 2.674584 3.198375 11 H 2.390830 2.544702 3.107218 2.776718 2.922587 12 C 2.675970 3.479562 2.779294 2.878447 3.574168 13 H 3.200057 4.044227 2.925720 3.574378 4.424990 14 C 3.146124 4.036446 3.450171 2.675931 3.199636 15 H 4.035986 5.000021 4.166983 3.478716 4.043084 16 H 3.450172 4.167499 4.027109 2.779241 2.925208 6 7 8 9 10 6 H 0.000000 7 H 1.800880 0.000000 8 C 1.076165 1.074261 0.000000 9 H 4.998744 4.164887 4.034754 0.000000 10 C 4.034384 3.446998 3.143916 1.076114 0.000000 11 H 4.164397 4.023317 3.446942 1.800796 1.074265 12 C 3.477840 2.776934 2.674696 2.130552 1.389793 13 H 4.041921 2.922830 3.198495 2.438296 2.122021 14 C 2.454408 2.391493 2.017601 3.378959 2.412831 15 H 2.628683 2.544193 2.454346 4.252040 3.379005 16 H 2.545042 3.107764 2.392227 3.758283 2.707523 11 12 13 14 15 11 H 0.000000 12 C 2.127293 0.000000 13 H 3.056403 1.075911 0.000000 14 C 2.706310 1.389523 2.121310 0.000000 15 H 3.757545 2.130348 2.436993 1.076156 0.000000 16 H 2.558528 2.127774 3.056280 1.074318 1.800845 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 0.989669 1.195493 -0.256444 2 1 0 1.324801 2.110982 0.199272 3 1 0 0.839038 1.270513 -1.317509 4 6 0 1.412159 -0.016169 0.277161 5 1 0 1.805375 -0.020584 1.278618 6 1 0 1.274452 -2.140677 0.198204 7 1 0 0.807877 -1.287738 -1.317703 8 6 0 0.961179 -1.217110 -0.256785 9 1 0 -1.275171 2.140649 -0.198171 10 6 0 -0.960930 1.217289 0.256449 11 1 0 -0.807715 1.287763 1.317394 12 6 0 -1.412233 0.015978 -0.277127 13 1 0 -1.805730 0.020106 -1.278490 14 6 0 -0.989856 -1.195369 0.256738 15 1 0 -1.323832 -2.111112 -0.199317 16 1 0 -0.839022 -1.270573 1.317752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895207 4.0393191 2.4730663 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 231.7931552245 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) = -231.619318771 A.U. after 10 cycles Convg = 0.9279D-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 -0.000034866 -0.000200236 -0.000019332 2 1 -0.000068401 0.000015999 -0.000070033 3 1 -0.000037459 0.000182600 -0.000071642 4 6 -0.000010583 0.000030768 -0.000010560 5 1 -0.000005076 0.000107293 -0.000052444 6 1 0.000042013 -0.000034085 0.000112151 7 1 0.000065170 0.000169728 0.000041298 8 6 -0.000181834 -0.000473758 0.000021352 9 1 0.000001984 -0.000008860 -0.000095807 10 6 0.000041787 0.000319666 -0.000048880 11 1 -0.000060017 -0.000123075 -0.000011218 12 6 -0.000003113 -0.000037378 -0.000001505 13 1 0.000000409 -0.000122677 0.000062493 14 6 0.000120881 0.000352812 -0.000035624 15 1 0.000073351 0.000054109 0.000089485 16 1 0.000055753 -0.000232907 0.000090264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473758 RMS 0.000128459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198787 RMS 0.000073055 Search for a saddle point. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.08296 0.00753 0.00911 0.01191 0.01550 Eigenvalues --- 0.01657 0.01754 0.01950 0.02256 0.02371 Eigenvalues --- 0.02456 0.02615 0.03236 0.03874 0.04628 Eigenvalues --- 0.05027 0.05969 0.08166 0.08680 0.09732 Eigenvalues --- 0.10492 0.10607 0.10919 0.11332 0.12999 Eigenvalues --- 0.13435 0.16080 0.16830 0.24890 0.33667 Eigenvalues --- 0.33931 0.34989 0.35689 0.36942 0.37488 Eigenvalues --- 0.38446 0.38863 0.39195 0.39700 0.41631 Eigenvalues --- 0.44189 0.494281000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.35297 -0.34291 0.24686 0.24000 0.22250 D1 D7 D9 D5 R24 1 0.21878 0.19103 0.18961 0.18135 0.17769 RFO step: Lambda0=1.942484524D-08 Lambda=-6.53305387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131808 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03364 -0.00008 0.00000 -0.00021 -0.00021 2.03343 R2 2.03018 0.00003 0.00000 -0.00014 -0.00014 2.03005 R3 2.62621 -0.00013 0.00000 -0.00031 -0.00031 2.62590 R4 4.63897 0.00004 0.00000 0.00411 0.00410 4.64307 R5 3.81162 0.00009 0.00000 0.00661 0.00661 3.81823 R6 4.51801 -0.00002 0.00000 0.00392 0.00392 4.52193 R7 5.05685 -0.00001 0.00000 0.00256 0.00256 5.05941 R8 6.04723 -0.00006 0.00000 0.00009 0.00009 6.04732 R9 4.63909 0.00002 0.00000 0.00430 0.00430 4.64339 R10 4.51959 -0.00002 0.00000 0.00314 0.00314 4.52273 R11 5.25210 -0.00010 0.00000 -0.00045 -0.00044 5.25166 R12 2.03315 -0.00003 0.00000 0.00003 0.00003 2.03318 R13 2.62580 -0.00017 0.00000 -0.00051 -0.00051 2.62529 R14 5.05423 0.00004 0.00000 0.00433 0.00433 5.05856 R15 5.24724 -0.00004 0.00000 0.00292 0.00293 5.25016 R16 5.43948 0.00007 0.00000 0.00134 0.00134 5.44081 R17 5.05678 0.00002 0.00000 0.00385 0.00385 5.06063 R18 5.25200 -0.00011 0.00000 -0.00105 -0.00104 5.25096 R19 6.04644 -0.00002 0.00000 0.00242 0.00242 6.04886 R20 2.03366 -0.00015 0.00000 -0.00040 -0.00040 2.03326 R21 4.63816 0.00010 0.00000 0.00665 0.00665 4.64481 R22 2.03006 0.00006 0.00000 0.00006 0.00006 2.03011 R23 5.24764 -0.00004 0.00000 0.00061 0.00061 5.24825 R24 4.51927 -0.00005 0.00000 0.00230 0.00230 4.52157 R25 5.05444 0.00008 0.00000 0.00442 0.00442 5.05886 R26 3.81271 0.00014 0.00000 0.00734 0.00734 3.82005 R27 4.63804 0.00009 0.00000 0.00799 0.00799 4.64603 R28 4.52065 -0.00005 0.00000 0.00208 0.00208 4.52273 R29 2.03356 -0.00007 0.00000 -0.00028 -0.00028 2.03328 R30 2.03007 0.00006 0.00000 0.00018 0.00018 2.03025 R31 2.62633 -0.00016 0.00000 -0.00061 -0.00061 2.62572 R32 2.03318 -0.00002 0.00000 0.00004 0.00004 2.03322 R33 2.62582 -0.00020 0.00000 -0.00050 -0.00050 2.62532 R34 2.03364 -0.00013 0.00000 -0.00031 -0.00031 2.03333 R35 2.03017 0.00004 0.00000 -0.00021 -0.00021 2.02996 A1 1.98504 0.00007 0.00000 0.00115 0.00114 1.98618 A2 2.07651 -0.00006 0.00000 0.00010 0.00010 2.07661 A3 2.07457 0.00002 0.00000 0.00052 0.00051 2.07508 A4 2.06245 0.00004 0.00000 -0.00011 -0.00011 2.06234 A5 2.10288 0.00000 0.00000 0.00090 0.00089 2.10378 A6 2.06321 -0.00005 0.00000 -0.00048 -0.00047 2.06274 A7 2.07692 -0.00006 0.00000 0.00010 0.00010 2.07702 A8 2.07446 0.00003 0.00000 0.00083 0.00082 2.07528 A9 1.98521 0.00008 0.00000 0.00102 0.00102 1.98623 A10 1.98513 0.00006 0.00000 0.00121 0.00121 1.98634 A11 2.07678 -0.00008 0.00000 -0.00057 -0.00057 2.07620 A12 2.07394 0.00006 0.00000 0.00148 0.00148 2.07542 A13 2.06323 -0.00003 0.00000 -0.00060 -0.00060 2.06262 A14 2.10288 -0.00001 0.00000 0.00104 0.00104 2.10392 A15 2.06247 0.00003 0.00000 -0.00010 -0.00009 2.06238 A16 2.07678 -0.00007 0.00000 0.00039 0.00039 2.07717 A17 2.07505 0.00001 0.00000 -0.00017 -0.00017 2.07488 A18 1.98508 0.00009 0.00000 0.00114 0.00114 1.98622 D1 0.31533 0.00001 0.00000 -0.00077 -0.00077 0.31456 D2 3.10172 -0.00004 0.00000 0.00011 0.00011 3.10183 D3 2.86628 0.00008 0.00000 0.00281 0.00281 2.86909 D4 -0.63052 0.00004 0.00000 0.00369 0.00369 -0.62683 D5 -3.10191 0.00005 0.00000 -0.00038 -0.00038 -3.10229 D6 0.62941 -0.00006 0.00000 -0.00427 -0.00428 0.62514 D7 -0.31567 0.00002 0.00000 0.00057 0.00057 -0.31510 D8 -2.86754 -0.00009 0.00000 -0.00332 -0.00332 -2.87086 D9 0.31679 -0.00003 0.00000 -0.00170 -0.00170 0.31510 D10 3.10315 -0.00005 0.00000 -0.00065 -0.00064 3.10251 D11 2.86729 0.00006 0.00000 0.00255 0.00255 2.86984 D12 -0.62953 0.00004 0.00000 0.00360 0.00360 -0.62593 D13 -3.10014 0.00002 0.00000 -0.00242 -0.00242 -3.10256 D14 0.63063 -0.00006 0.00000 -0.00528 -0.00528 0.62536 D15 -0.31363 -0.00002 0.00000 -0.00147 -0.00147 -0.31510 D16 -2.86604 -0.00009 0.00000 -0.00433 -0.00433 -2.87037 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004808 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-3.256062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108979 -0.040963 0.111510 2 1 0 -0.084787 -0.299201 1.155827 3 1 0 0.848110 -0.102202 -0.372484 4 6 0 -1.253133 -0.322082 -0.625225 5 1 0 -2.167996 -0.509249 -0.090824 6 1 0 -2.248603 -0.156888 -2.501123 7 1 0 -0.454324 -0.014884 -2.573148 8 6 0 -1.337407 0.039889 -1.963833 9 1 0 0.734697 2.171776 0.766403 10 6 0 -0.176921 1.974945 0.229824 11 1 0 -1.059747 2.030752 0.839541 12 6 0 -0.261122 2.337135 -1.108967 13 1 0 0.653868 2.524088 -1.643268 14 6 0 -1.405123 2.056778 -1.845650 15 1 0 -1.429932 2.315559 -2.889763 16 1 0 -2.361978 2.117167 -1.361184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 H 1.074254 1.801344 0.000000 4 C 1.389566 2.130188 2.127780 0.000000 5 H 2.121269 2.436804 3.056455 1.075913 0.000000 6 H 3.378947 4.251544 3.758154 2.130081 2.437252 7 H 2.706905 3.758011 2.558688 2.127645 3.056632 8 C 2.413011 3.378804 2.707224 1.389243 2.121225 9 H 2.457007 2.632287 2.545762 3.479572 4.043310 10 C 2.020519 2.457175 2.393325 2.676877 3.199752 11 H 2.392905 2.545441 3.107800 2.778266 2.923251 12 C 2.677324 3.480036 2.779059 2.879154 3.574169 13 H 3.200105 4.043700 2.924042 3.574038 4.424266 14 C 3.148171 4.037671 3.450866 2.677968 3.200919 15 H 4.038038 5.001318 4.167942 3.480883 4.044545 16 H 3.449979 4.166507 4.025890 2.778688 2.923954 6 7 8 9 10 6 H 0.000000 7 H 1.801329 0.000000 8 C 1.075955 1.074290 0.000000 9 H 4.999947 4.165076 4.036426 0.000000 10 C 4.036663 3.448627 3.146950 1.075967 0.000000 11 H 4.166435 4.024626 3.449570 1.801462 1.074360 12 C 3.479702 2.777255 2.677036 2.129791 1.389473 13 H 4.043251 2.922182 3.199872 2.436631 2.121378 14 C 2.457930 2.392709 2.021483 3.378590 2.413042 15 H 2.633298 2.546178 2.458573 4.251334 3.379035 16 H 2.546299 3.107031 2.393327 3.757526 2.706660 11 12 13 14 15 11 H 0.000000 12 C 2.127993 0.000000 13 H 3.056828 1.075934 0.000000 14 C 2.707436 1.389259 2.121033 0.000000 15 H 3.758438 2.130215 2.437099 1.075991 0.000000 16 H 2.558605 2.127345 3.056220 1.074208 1.801283 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 0.984866 -1.200580 0.256589 2 1 0 1.314287 -2.117681 -0.199785 3 1 0 0.832446 -1.274573 1.317397 4 6 0 1.412648 0.008814 -0.277510 5 1 0 1.804705 0.011130 -1.279446 6 1 0 1.287732 2.133780 -0.199034 7 1 0 0.814878 1.284054 1.317265 8 6 0 0.969791 1.212384 0.256621 9 1 0 -1.287465 -2.133404 0.199681 10 6 0 -0.969339 -1.212404 -0.256677 11 1 0 -0.815455 -1.284522 -1.317511 12 6 0 -1.412438 -0.008709 0.277565 13 1 0 -1.804301 -0.011181 1.279599 14 6 0 -0.985427 1.200584 -0.256582 15 1 0 -1.315251 2.117839 0.199064 16 1 0 -0.832180 1.274029 -1.317263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887570 4.0323333 2.4704438 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 231.7212108868 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) = -231.619321788 A.U. after 13 cycles Convg = 0.6905D-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 -0.000143416 0.000138150 -0.000043195 2 1 0.000000971 -0.000013802 -0.000031423 3 1 -0.000020806 0.000089079 -0.000048279 4 6 0.000006158 0.000072031 -0.000022727 5 1 0.000019541 0.000033962 -0.000038074 6 1 -0.000036722 0.000004571 0.000002799 7 1 -0.000002411 0.000022784 0.000069591 8 6 0.000066789 -0.000135518 0.000058760 9 1 0.000005665 0.000014032 0.000053459 10 6 0.000033453 -0.000147697 -0.000056404 11 1 0.000033416 -0.000032032 -0.000111235 12 6 -0.000060965 -0.000006204 -0.000126308 13 1 -0.000026367 -0.000029136 0.000052989 14 6 0.000100884 0.000129012 0.000212491 15 1 0.000042729 -0.000054853 -0.000011602 16 1 -0.000018921 -0.000084379 0.000039156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212491 RMS 0.000072007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163823 RMS 0.000050313 Search for a saddle point. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.08343 0.00752 0.00912 0.01154 0.01545 Eigenvalues --- 0.01631 0.01745 0.01889 0.01957 0.02282 Eigenvalues --- 0.02485 0.02615 0.03238 0.03875 0.04616 Eigenvalues --- 0.04902 0.06154 0.08188 0.08711 0.09737 Eigenvalues --- 0.10499 0.10594 0.10896 0.11335 0.12959 Eigenvalues --- 0.13447 0.16085 0.16815 0.24894 0.33669 Eigenvalues --- 0.33942 0.34991 0.35697 0.36952 0.37489 Eigenvalues --- 0.38447 0.38860 0.39193 0.39697 0.41630 Eigenvalues --- 0.44191 0.489711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.37518 -0.32156 0.24041 0.24009 0.21993 D1 D7 R24 D9 R28 1 0.21504 0.19311 0.18625 0.18458 0.18124 RFO step: Lambda0=2.451636974D-07 Lambda=-1.67278195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118142 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00002 0.00000 0.00006 0.00006 2.03349 R2 2.03005 0.00004 0.00000 0.00001 0.00001 2.03006 R3 2.62590 -0.00013 0.00000 -0.00085 -0.00085 2.62505 R4 4.64307 0.00001 0.00000 0.00110 0.00110 4.64418 R5 3.81823 -0.00002 0.00000 0.00075 0.00075 3.81898 R6 4.52193 -0.00002 0.00000 0.00032 0.00032 4.52225 R7 5.05941 -0.00002 0.00000 -0.00029 -0.00029 5.05912 R8 6.04732 -0.00002 0.00000 0.00054 0.00054 6.04786 R9 4.64339 -0.00002 0.00000 -0.00010 -0.00010 4.64329 R10 4.52273 -0.00003 0.00000 -0.00071 -0.00070 4.52202 R11 5.25166 -0.00008 0.00000 -0.00301 -0.00301 5.24865 R12 2.03318 -0.00002 0.00000 -0.00017 -0.00017 2.03301 R13 2.62529 -0.00014 0.00000 0.00004 0.00004 2.62533 R14 5.05856 0.00001 0.00000 0.00064 0.00064 5.05920 R15 5.25016 -0.00007 0.00000 -0.00186 -0.00186 5.24830 R16 5.44081 0.00010 0.00000 0.00119 0.00119 5.44200 R17 5.06063 -0.00004 0.00000 -0.00094 -0.00094 5.05968 R18 5.25096 -0.00009 0.00000 -0.00311 -0.00311 5.24785 R19 6.04886 -0.00003 0.00000 -0.00008 -0.00008 6.04878 R20 2.03326 0.00001 0.00000 0.00023 0.00023 2.03349 R21 4.64481 0.00004 0.00000 0.00063 0.00063 4.64545 R22 2.03011 -0.00004 0.00000 -0.00024 -0.00024 2.02988 R23 5.24825 -0.00007 0.00000 -0.00130 -0.00130 5.24695 R24 4.52157 0.00003 0.00000 -0.00029 -0.00029 4.52128 R25 5.05886 0.00002 0.00000 0.00031 0.00031 5.05917 R26 3.82005 0.00006 0.00000 -0.00071 -0.00071 3.81933 R27 4.64603 -0.00002 0.00000 -0.00087 -0.00087 4.64516 R28 4.52273 0.00001 0.00000 -0.00151 -0.00151 4.52122 R29 2.03328 0.00003 0.00000 0.00035 0.00035 2.03363 R30 2.03025 -0.00006 0.00000 -0.00046 -0.00046 2.02979 R31 2.62572 -0.00006 0.00000 -0.00050 -0.00050 2.62522 R32 2.03322 -0.00004 0.00000 -0.00027 -0.00027 2.03295 R33 2.62532 -0.00016 0.00000 -0.00004 -0.00004 2.62528 R34 2.03333 0.00001 0.00000 0.00012 0.00012 2.03344 R35 2.02996 0.00005 0.00000 0.00013 0.00013 2.03009 A1 1.98618 0.00002 0.00000 0.00029 0.00029 1.98648 A2 2.07661 -0.00001 0.00000 0.00049 0.00049 2.07710 A3 2.07508 -0.00003 0.00000 -0.00025 -0.00025 2.07483 A4 2.06234 0.00003 0.00000 0.00073 0.00073 2.06307 A5 2.10378 -0.00006 0.00000 -0.00100 -0.00100 2.10277 A6 2.06274 0.00002 0.00000 0.00047 0.00047 2.06321 A7 2.07702 0.00001 0.00000 0.00053 0.00053 2.07755 A8 2.07528 -0.00003 0.00000 -0.00111 -0.00111 2.07417 A9 1.98623 0.00003 0.00000 0.00014 0.00014 1.98637 A10 1.98634 0.00000 0.00000 0.00013 0.00013 1.98647 A11 2.07620 0.00008 0.00000 0.00141 0.00141 2.07761 A12 2.07542 -0.00010 0.00000 -0.00144 -0.00144 2.07399 A13 2.06262 0.00000 0.00000 0.00061 0.00061 2.06324 A14 2.10392 -0.00007 0.00000 -0.00115 -0.00115 2.10277 A15 2.06238 0.00006 0.00000 0.00067 0.00067 2.06305 A16 2.07717 -0.00004 0.00000 0.00008 0.00008 2.07725 A17 2.07488 0.00005 0.00000 -0.00011 -0.00011 2.07477 A18 1.98622 0.00002 0.00000 0.00015 0.00015 1.98637 D1 0.31456 0.00004 0.00000 -0.00051 -0.00051 0.31405 D2 3.10183 0.00002 0.00000 0.00020 0.00020 3.10203 D3 2.86909 0.00000 0.00000 0.00058 0.00058 2.86967 D4 -0.62683 -0.00001 0.00000 0.00129 0.00129 -0.62554 D5 -3.10229 0.00004 0.00000 -0.00128 -0.00128 -3.10357 D6 0.62514 0.00001 0.00000 -0.00050 -0.00050 0.62463 D7 -0.31510 0.00003 0.00000 -0.00052 -0.00052 -0.31561 D8 -2.87086 0.00000 0.00000 0.00026 0.00026 -2.87060 D9 0.31510 0.00003 0.00000 0.00003 0.00003 0.31513 D10 3.10251 0.00001 0.00000 0.00059 0.00059 3.10310 D11 2.86984 -0.00001 0.00000 0.00027 0.00027 2.87011 D12 -0.62593 -0.00003 0.00000 0.00082 0.00082 -0.62511 D13 -3.10256 0.00006 0.00000 -0.00077 -0.00077 -3.10333 D14 0.62536 0.00001 0.00000 -0.00104 -0.00104 0.62432 D15 -0.31510 0.00003 0.00000 -0.00023 -0.00023 -0.31532 D16 -2.87037 -0.00003 0.00000 -0.00049 -0.00049 -2.87086 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004279 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-7.137805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109489 -0.041068 0.110810 2 1 0 -0.084172 -0.298912 1.155230 3 1 0 0.847087 -0.101683 -0.374291 4 6 0 -1.253812 -0.322018 -0.624882 5 1 0 -2.168552 -0.509453 -0.090553 6 1 0 -2.248127 -0.157091 -2.501919 7 1 0 -0.453667 -0.015175 -2.571475 8 6 0 -1.337514 0.040030 -1.963529 9 1 0 0.734174 2.171702 0.767802 10 6 0 -0.176685 1.975245 0.229432 11 1 0 -1.060491 2.031282 0.837276 12 6 0 -0.260225 2.337190 -1.109191 13 1 0 0.654550 2.524290 -1.643521 14 6 0 -1.404726 2.056533 -1.844948 15 1 0 -1.430535 2.315326 -2.889098 16 1 0 -2.361193 2.116425 -1.359508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076075 0.000000 3 H 1.074260 1.801548 0.000000 4 C 1.389118 2.130115 2.127233 0.000000 5 H 2.121243 2.437405 3.056283 1.075821 0.000000 6 H 3.378400 4.251770 3.756357 2.130523 2.438273 7 H 2.704400 3.755710 2.554811 2.126877 3.056161 8 C 2.411950 3.378224 2.705224 1.389265 2.121461 9 H 2.457592 2.631297 2.546646 3.479985 4.043660 10 C 2.020917 2.457122 2.392952 2.677213 3.200570 11 H 2.393072 2.546390 3.107457 2.777283 2.923013 12 C 2.677170 3.479603 2.777467 2.879784 3.575293 13 H 3.200390 4.043413 2.922970 3.575044 4.425519 14 C 3.146833 4.036465 3.448389 2.677469 3.200878 15 H 4.036979 5.000352 4.165783 3.480443 4.044243 16 H 3.447722 4.164443 4.022899 2.777044 2.922772 6 7 8 9 10 6 H 0.000000 7 H 1.801407 0.000000 8 C 1.076075 1.074166 0.000000 9 H 5.000847 4.164633 4.036841 0.000000 10 C 4.037079 3.447255 3.146690 1.076152 0.000000 11 H 4.165295 4.021916 3.447657 1.801490 1.074117 12 C 3.480357 2.776565 2.677198 2.130568 1.389207 13 H 4.043783 2.922007 3.200355 2.438266 2.121404 14 C 2.458265 2.392557 2.021105 3.378553 2.412000 15 H 2.632720 2.546840 2.458110 4.252001 3.378316 16 H 2.546912 3.106644 2.392525 3.756302 2.704947 11 12 13 14 15 11 H 0.000000 12 C 2.126674 0.000000 13 H 3.055942 1.075792 0.000000 14 C 2.704341 1.389240 2.121317 0.000000 15 H 3.755460 2.130298 2.437766 1.076053 0.000000 16 H 2.554396 2.127314 3.056423 1.074276 1.801480 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 0.978100 -1.205312 0.256773 2 1 0 1.301862 -2.124891 -0.198736 3 1 0 0.824301 -1.277275 1.317528 4 6 0 1.412886 0.000859 -0.277796 5 1 0 1.805528 0.001000 -1.279406 6 1 0 1.300008 2.126878 -0.197616 7 1 0 0.822034 1.277535 1.317384 8 6 0 0.976521 1.206637 0.256752 9 1 0 -1.299361 -2.126977 0.197943 10 6 0 -0.976478 -1.206606 -0.256772 11 1 0 -0.822821 -1.277409 -1.317482 12 6 0 -1.412771 -0.000933 0.277921 13 1 0 -1.805091 -0.001102 1.279625 14 6 0 -0.978243 1.205393 -0.256823 15 1 0 -1.302824 2.125022 0.197949 16 1 0 -0.823731 1.276987 -1.317516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916903 4.0316473 2.4712161 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 231.7474086516 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) = -231.619321930 A.U. after 11 cycles Convg = 0.1836D-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 0.000096417 0.000052020 0.000225664 2 1 0.000008111 -0.000025244 -0.000065323 3 1 -0.000016111 0.000057340 0.000004407 4 6 -0.000086375 0.000030913 -0.000117024 5 1 -0.000022487 0.000049310 0.000003656 6 1 0.000028706 0.000046528 0.000069856 7 1 0.000034422 0.000022976 -0.000064222 8 6 -0.000026228 -0.000047607 -0.000049301 9 1 -0.000087542 -0.000014370 -0.000097300 10 6 0.000152663 0.000011135 0.000052278 11 1 -0.000058554 -0.000080759 0.000099108 12 6 -0.000041037 -0.000009341 -0.000018636 13 1 0.000035173 -0.000032182 -0.000019889 14 6 -0.000069302 -0.000021001 -0.000055749 15 1 0.000021838 -0.000042711 0.000036827 16 1 0.000030307 0.000002993 -0.000004355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225664 RMS 0.000064004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145320 RMS 0.000045049 Search for a saddle point. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.08227 0.00166 0.00841 0.00954 0.01196 Eigenvalues --- 0.01561 0.01709 0.01769 0.01951 0.02341 Eigenvalues --- 0.02506 0.02622 0.03265 0.03895 0.04654 Eigenvalues --- 0.04858 0.07617 0.08363 0.09686 0.09927 Eigenvalues --- 0.10532 0.10585 0.11064 0.11366 0.13195 Eigenvalues --- 0.13446 0.16086 0.16811 0.25032 0.33679 Eigenvalues --- 0.34415 0.35009 0.35707 0.37196 0.37490 Eigenvalues --- 0.38750 0.38916 0.39249 0.39696 0.41632 Eigenvalues --- 0.44205 0.493211000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D2 D13 D1 1 0.37527 -0.32474 0.24235 0.23018 0.21711 D15 R24 D9 D7 D10 1 0.21135 0.18907 0.18798 0.18674 0.18137 RFO step: Lambda0=2.543640733D-08 Lambda=-2.38363180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212942 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 -0.00007 0.00000 -0.00043 -0.00043 2.03306 R2 2.03006 0.00000 0.00000 -0.00045 -0.00044 2.02961 R3 2.62505 0.00015 0.00000 0.00071 0.00071 2.62576 R4 4.64418 -0.00003 0.00000 0.00493 0.00493 4.64910 R5 3.81898 -0.00002 0.00000 0.00324 0.00324 3.82222 R6 4.52225 -0.00006 0.00000 -0.00438 -0.00438 4.51787 R7 5.05912 0.00003 0.00000 0.00095 0.00095 5.06007 R8 6.04786 0.00000 0.00000 0.00331 0.00330 6.05117 R9 4.64329 0.00001 0.00000 0.00470 0.00470 4.64799 R10 4.52202 -0.00004 0.00000 -0.00668 -0.00669 4.51534 R11 5.24865 0.00003 0.00000 -0.01035 -0.01035 5.23830 R12 2.03301 0.00002 0.00000 0.00022 0.00022 2.03323 R13 2.62533 0.00002 0.00000 0.00010 0.00010 2.62543 R14 5.05920 0.00001 0.00000 0.00026 0.00025 5.05945 R15 5.24830 0.00004 0.00000 -0.00627 -0.00626 5.24204 R16 5.44200 -0.00008 0.00000 -0.00276 -0.00276 5.43925 R17 5.05968 -0.00001 0.00000 -0.00370 -0.00370 5.05598 R18 5.24785 0.00002 0.00000 -0.01267 -0.01267 5.23518 R19 6.04878 -0.00002 0.00000 -0.00273 -0.00273 6.04606 R20 2.03349 -0.00005 0.00000 -0.00050 -0.00050 2.03299 R21 4.64545 -0.00003 0.00000 0.00180 0.00180 4.64724 R22 2.02988 0.00007 0.00000 0.00040 0.00040 2.03028 R23 5.24695 0.00004 0.00000 -0.00018 -0.00017 5.24677 R24 4.52128 -0.00002 0.00000 -0.00137 -0.00137 4.51991 R25 5.05917 -0.00002 0.00000 0.00126 0.00126 5.06043 R26 3.81933 -0.00001 0.00000 0.00017 0.00018 3.81951 R27 4.64516 -0.00002 0.00000 -0.00043 -0.00043 4.64472 R28 4.52122 -0.00001 0.00000 -0.00677 -0.00677 4.51445 R29 2.03363 -0.00011 0.00000 -0.00075 -0.00075 2.03288 R30 2.02979 0.00012 0.00000 0.00079 0.00079 2.03057 R31 2.62522 0.00007 0.00000 0.00010 0.00010 2.62532 R32 2.03295 0.00004 0.00000 0.00044 0.00044 2.03340 R33 2.62528 0.00002 0.00000 0.00028 0.00028 2.62557 R34 2.03344 -0.00003 0.00000 -0.00024 -0.00024 2.03320 R35 2.03009 -0.00003 0.00000 -0.00066 -0.00065 2.02943 A1 1.98648 0.00001 0.00000 0.00123 0.00122 1.98770 A2 2.07710 0.00000 0.00000 0.00205 0.00204 2.07914 A3 2.07483 0.00000 0.00000 -0.00009 -0.00010 2.07474 A4 2.06307 -0.00003 0.00000 0.00005 0.00005 2.06311 A5 2.10277 0.00005 0.00000 0.00107 0.00107 2.10384 A6 2.06321 -0.00002 0.00000 0.00011 0.00011 2.06332 A7 2.07755 -0.00006 0.00000 -0.00110 -0.00110 2.07645 A8 2.07417 0.00007 0.00000 0.00135 0.00135 2.07552 A9 1.98637 0.00001 0.00000 0.00088 0.00088 1.98725 A10 1.98647 0.00000 0.00000 0.00036 0.00036 1.98683 A11 2.07761 -0.00009 0.00000 -0.00070 -0.00071 2.07690 A12 2.07399 0.00011 0.00000 0.00259 0.00259 2.07658 A13 2.06324 -0.00004 0.00000 0.00013 0.00013 2.06337 A14 2.10277 0.00006 0.00000 0.00046 0.00046 2.10323 A15 2.06305 -0.00002 0.00000 0.00016 0.00016 2.06321 A16 2.07725 -0.00001 0.00000 0.00115 0.00115 2.07841 A17 2.07477 -0.00001 0.00000 -0.00061 -0.00061 2.07416 A18 1.98637 0.00002 0.00000 0.00142 0.00142 1.98779 D1 0.31405 0.00003 0.00000 0.00009 0.00009 0.31414 D2 3.10203 0.00003 0.00000 0.00398 0.00398 3.10602 D3 2.86967 0.00004 0.00000 0.00632 0.00632 2.87599 D4 -0.62554 0.00004 0.00000 0.01022 0.01021 -0.61532 D5 -3.10357 0.00002 0.00000 -0.00234 -0.00235 -3.10591 D6 0.62463 -0.00002 0.00000 -0.00471 -0.00471 0.61992 D7 -0.31561 0.00002 0.00000 0.00153 0.00153 -0.31408 D8 -2.87060 -0.00002 0.00000 -0.00083 -0.00083 -2.87143 D9 0.31513 0.00001 0.00000 -0.00143 -0.00143 0.31370 D10 3.10310 0.00001 0.00000 0.00096 0.00096 3.10406 D11 2.87011 0.00005 0.00000 0.00280 0.00281 2.87291 D12 -0.62511 0.00005 0.00000 0.00519 0.00519 -0.61991 D13 -3.10333 0.00001 0.00000 -0.00163 -0.00163 -3.10496 D14 0.62432 0.00000 0.00000 -0.00570 -0.00570 0.61862 D15 -0.31532 0.00001 0.00000 0.00075 0.00076 -0.31457 D16 -2.87086 0.00000 0.00000 -0.00332 -0.00331 -2.87417 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008311 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-1.174046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110324 -0.041851 0.111558 2 1 0 -0.083424 -0.300668 1.155463 3 1 0 0.845546 -0.097285 -0.375030 4 6 0 -1.255262 -0.320067 -0.624927 5 1 0 -2.170450 -0.507128 -0.090998 6 1 0 -2.248619 -0.158081 -2.501769 7 1 0 -0.453821 -0.014954 -2.572408 8 6 0 -1.337876 0.039614 -1.964334 9 1 0 0.734452 2.173704 0.767493 10 6 0 -0.176156 1.976246 0.229859 11 1 0 -1.059959 2.028174 0.838808 12 6 0 -0.259304 2.336671 -1.109252 13 1 0 0.655686 2.524701 -1.643358 14 6 0 -1.403805 2.056231 -1.845374 15 1 0 -1.430584 2.314879 -2.889402 16 1 0 -2.359477 2.112434 -1.358694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 H 1.074025 1.801876 0.000000 4 C 1.389495 2.131517 2.127316 0.000000 5 H 2.121704 2.439665 3.056939 1.075937 0.000000 6 H 3.378653 4.252499 3.755073 2.129680 2.437163 7 H 2.705991 3.757106 2.554135 2.127930 3.057196 8 C 2.413058 3.379730 2.704064 1.389319 2.121672 9 H 2.460200 2.634760 2.544620 3.480904 4.045037 10 C 2.022633 2.459609 2.389413 2.677346 3.201141 11 H 2.390753 2.545072 3.101923 2.773968 2.919843 12 C 2.677674 3.480722 2.771989 2.878326 3.574425 13 H 3.202139 4.045046 2.918821 3.575141 4.425930 14 C 3.147161 4.037747 3.443708 2.675509 3.199436 15 H 4.037700 5.001686 4.161895 3.478725 4.042548 16 H 3.444020 4.162267 4.015299 2.770337 2.916314 6 7 8 9 10 6 H 0.000000 7 H 1.801880 0.000000 8 C 1.075812 1.074377 0.000000 9 H 5.002401 4.166193 4.038783 0.000000 10 C 4.038842 3.448866 3.148749 1.075755 0.000000 11 H 4.165583 4.022209 3.448073 1.801715 1.074533 12 C 3.481417 2.776473 2.677864 2.129855 1.389259 13 H 4.045884 2.923010 3.202027 2.437542 2.121724 14 C 2.459216 2.391831 2.021198 3.378316 2.412491 15 H 2.633434 2.546110 2.457881 4.252081 3.379061 16 H 2.544434 3.103289 2.388943 3.754574 2.703505 11 12 13 14 15 11 H 0.000000 12 C 2.128651 0.000000 13 H 3.057961 1.076027 0.000000 14 C 2.706261 1.389390 2.121740 0.000000 15 H 3.757540 2.131033 2.439093 1.075923 0.000000 16 H 2.554381 2.126789 3.056503 1.073930 1.801914 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 0.964403 1.217121 -0.257377 2 1 0 1.278138 2.141151 0.195598 3 1 0 0.803757 1.284828 -1.317159 4 6 0 1.411508 0.015408 0.278049 5 1 0 1.804728 0.019896 1.279548 6 1 0 1.326780 -2.111069 0.197736 7 1 0 0.835955 -1.269104 -1.317836 8 6 0 0.991216 -1.195788 -0.257268 9 1 0 -1.326907 2.110954 -0.197838 10 6 0 -0.991611 1.195560 0.257001 11 1 0 -0.833759 1.269874 1.317275 12 6 0 -1.412511 -0.015686 -0.277572 13 1 0 -1.806653 -0.020469 -1.278802 14 6 0 -0.963290 -1.216765 0.257230 15 1 0 -1.276891 -2.140832 -0.195942 16 1 0 -0.803430 -1.284327 1.317044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895161 4.0323277 2.4709474 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 231.7352112266 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) = -231.619314278 A.U. after 13 cycles Convg = 0.9041D-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 -0.000345140 0.000306318 -0.000641356 2 1 -0.000102011 0.000008686 0.000028597 3 1 0.000098650 -0.000438924 0.000023288 4 6 0.000663424 -0.000560759 0.000360872 5 1 0.000062515 0.000031398 -0.000053060 6 1 -0.000087619 0.000108489 -0.000118537 7 1 -0.000127202 -0.000198057 0.000099329 8 6 0.000316440 0.000372240 0.000218423 9 1 0.000142929 -0.000088696 0.000111261 10 6 -0.000408236 -0.000017445 -0.000145299 11 1 0.000201570 0.000312870 -0.000250722 12 6 -0.000171696 0.000235958 0.000172693 13 1 -0.000113922 -0.000034216 0.000107569 14 6 0.000056954 -0.000492147 0.000108651 15 1 0.000018268 0.000054320 0.000018648 16 1 -0.000204924 0.000399963 -0.000040358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663424 RMS 0.000256236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631818 RMS 0.000144904 Search for a saddle point. Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Eigenvalues --- -0.08283 -0.00034 0.00893 0.01061 0.01557 Eigenvalues --- 0.01667 0.01710 0.01785 0.01975 0.02415 Eigenvalues --- 0.02528 0.02738 0.03301 0.03906 0.04670 Eigenvalues --- 0.04922 0.07646 0.08396 0.09718 0.10176 Eigenvalues --- 0.10551 0.10602 0.11107 0.11375 0.13229 Eigenvalues --- 0.13454 0.16098 0.16812 0.25149 0.33682 Eigenvalues --- 0.34493 0.35011 0.35717 0.37286 0.37493 Eigenvalues --- 0.38765 0.39051 0.39270 0.39692 0.41663 Eigenvalues --- 0.44219 0.495341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D1 1 0.35341 -0.35156 0.23653 0.23057 0.22056 D15 D9 R28 R24 D5 1 0.20580 0.19496 0.18415 0.17996 0.17969 RFO step: Lambda0=4.017579015D-07 Lambda=-3.50723536D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02044096 RMS(Int)= 0.00023560 Iteration 2 RMS(Cart)= 0.00019931 RMS(Int)= 0.00010898 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00002 0.00000 0.00031 0.00023 2.03329 R2 2.02961 -0.00003 0.00000 0.00198 0.00203 2.03164 R3 2.62576 -0.00063 0.00000 0.01392 0.01395 2.63971 R4 4.64910 0.00001 0.00000 -0.07817 -0.07808 4.57102 R5 3.82222 0.00008 0.00000 -0.09350 -0.09348 3.72874 R6 4.51787 0.00016 0.00000 -0.06474 -0.06484 4.45303 R7 5.06007 -0.00010 0.00000 -0.04891 -0.04889 5.01118 R8 6.05117 -0.00011 0.00000 -0.04545 -0.04558 6.00559 R9 4.64799 0.00000 0.00000 -0.09325 -0.09311 4.55488 R10 4.51534 0.00019 0.00000 -0.05443 -0.05455 4.46079 R11 5.23830 0.00008 0.00000 -0.00494 -0.00488 5.23342 R12 2.03323 -0.00004 0.00000 0.00148 0.00161 2.03484 R13 2.62543 -0.00010 0.00000 0.00751 0.00756 2.63299 R14 5.05945 -0.00008 0.00000 -0.04752 -0.04756 5.01189 R15 5.24204 -0.00003 0.00000 -0.00844 -0.00840 5.23364 R16 5.43925 0.00013 0.00000 -0.02668 -0.02680 5.41244 R17 5.05598 0.00002 0.00000 -0.03373 -0.03373 5.02225 R18 5.23518 0.00019 0.00000 0.01843 0.01864 5.25382 R19 6.04606 -0.00008 0.00000 -0.00313 -0.00333 6.04272 R20 2.03299 0.00019 0.00000 -0.00268 -0.00271 2.03028 R21 4.64724 -0.00013 0.00000 -0.06439 -0.06434 4.58290 R22 2.03028 -0.00020 0.00000 0.00336 0.00338 2.03366 R23 5.24677 -0.00004 0.00000 -0.04456 -0.04450 5.20227 R24 4.51991 0.00011 0.00000 -0.07950 -0.07956 4.44035 R25 5.06043 -0.00010 0.00000 -0.05953 -0.05949 5.00094 R26 3.81951 -0.00004 0.00000 -0.09051 -0.09047 3.72904 R27 4.64472 0.00001 0.00000 -0.08515 -0.08504 4.55968 R28 4.51445 0.00015 0.00000 -0.04335 -0.04351 4.47093 R29 2.03288 0.00016 0.00000 -0.00373 -0.00378 2.02910 R30 2.03057 -0.00037 0.00000 0.00748 0.00753 2.03810 R31 2.62532 -0.00030 0.00000 0.00919 0.00928 2.63460 R32 2.03340 -0.00009 0.00000 0.00213 0.00221 2.03560 R33 2.62557 -0.00009 0.00000 0.00506 0.00502 2.63059 R34 2.03320 -0.00001 0.00000 0.00027 0.00020 2.03340 R35 2.02943 0.00005 0.00000 0.00056 0.00059 2.03002 A1 1.98770 0.00005 0.00000 -0.01177 -0.01185 1.97585 A2 2.07914 -0.00014 0.00000 -0.00357 -0.00356 2.07559 A3 2.07474 0.00001 0.00000 0.00234 0.00219 2.07693 A4 2.06311 0.00003 0.00000 -0.00239 -0.00236 2.06075 A5 2.10384 -0.00013 0.00000 -0.00301 -0.00333 2.10051 A6 2.06332 0.00004 0.00000 0.00009 0.00025 2.06356 A7 2.07645 0.00011 0.00000 -0.00831 -0.00844 2.06801 A8 2.07552 -0.00012 0.00000 0.00018 -0.00002 2.07550 A9 1.98725 -0.00004 0.00000 -0.00983 -0.01001 1.97724 A10 1.98683 0.00004 0.00000 -0.00982 -0.00993 1.97690 A11 2.07690 0.00018 0.00000 -0.01757 -0.01760 2.05930 A12 2.07658 -0.00027 0.00000 0.01255 0.01239 2.08897 A13 2.06337 0.00006 0.00000 -0.00581 -0.00571 2.05766 A14 2.10323 -0.00010 0.00000 0.00067 0.00037 2.10360 A15 2.06321 0.00001 0.00000 -0.00172 -0.00174 2.06146 A16 2.07841 -0.00009 0.00000 -0.00139 -0.00140 2.07701 A17 2.07416 0.00004 0.00000 -0.00448 -0.00471 2.06945 A18 1.98779 -0.00002 0.00000 -0.00939 -0.00947 1.97831 D1 0.31414 0.00004 0.00000 -0.01427 -0.01441 0.29973 D2 3.10602 -0.00011 0.00000 -0.03115 -0.03123 3.07478 D3 2.87599 -0.00012 0.00000 -0.04222 -0.04227 2.83372 D4 -0.61532 -0.00027 0.00000 -0.05910 -0.05908 -0.67441 D5 -3.10591 0.00008 0.00000 0.00664 0.00671 -3.09920 D6 0.61992 0.00019 0.00000 0.04287 0.04282 0.66274 D7 -0.31408 -0.00007 0.00000 -0.01073 -0.01064 -0.32472 D8 -2.87143 0.00004 0.00000 0.02551 0.02546 -2.84597 D9 0.31370 -0.00003 0.00000 0.01265 0.01255 0.32625 D10 3.10406 -0.00014 0.00000 -0.00947 -0.00955 3.09452 D11 2.87291 -0.00012 0.00000 -0.01797 -0.01800 2.85492 D12 -0.61991 -0.00023 0.00000 -0.04010 -0.04009 -0.66000 D13 -3.10496 0.00002 0.00000 0.02174 0.02183 -3.08312 D14 0.61862 0.00014 0.00000 0.05298 0.05290 0.67152 D15 -0.31457 -0.00008 0.00000 -0.00118 -0.00108 -0.31565 D16 -2.87417 0.00004 0.00000 0.03006 0.02998 -2.84419 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.056007 0.001800 NO RMS Displacement 0.020478 0.001200 NO Predicted change in Energy=-3.491704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108802 -0.018626 0.116622 2 1 0 -0.088101 -0.271031 1.162363 3 1 0 0.854242 -0.090866 -0.355783 4 6 0 -1.252404 -0.317185 -0.627891 5 1 0 -2.164573 -0.524241 -0.094459 6 1 0 -2.251762 -0.142327 -2.497217 7 1 0 -0.464091 0.011276 -2.582437 8 6 0 -1.342986 0.067576 -1.963966 9 1 0 0.738305 2.155856 0.753035 10 6 0 -0.176828 1.950081 0.230413 11 1 0 -1.050014 2.009514 0.860657 12 6 0 -0.264742 2.327937 -1.108691 13 1 0 0.652838 2.517888 -1.640026 14 6 0 -1.405033 2.036753 -1.852160 15 1 0 -1.425309 2.291017 -2.897520 16 1 0 -2.364115 2.118998 -1.375305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075969 0.000000 3 H 1.075100 1.795894 0.000000 4 C 1.396876 2.136058 2.136170 0.000000 5 H 2.127533 2.440380 3.060939 1.076789 0.000000 6 H 3.382268 4.253295 3.773016 2.126892 2.434483 7 H 2.722507 3.774200 2.589676 2.132972 3.060792 8 C 2.420638 3.385753 2.727483 1.393320 2.126102 9 H 2.418881 2.596204 2.508122 3.462053 4.040775 10 C 1.973166 2.410340 2.360549 2.652177 3.190445 11 H 2.356443 2.493429 3.085047 2.769525 2.928208 12 C 2.651805 3.455940 2.769404 2.864142 3.573925 13 H 3.178020 4.022491 2.914693 3.562583 4.425057 14 C 3.127443 4.018398 3.445320 2.657659 3.197671 15 H 4.019042 4.983459 4.162949 3.461766 4.040958 16 H 3.446987 4.163201 4.034940 2.780201 2.943993 6 7 8 9 10 6 H 0.000000 7 H 1.796281 0.000000 8 C 1.074379 1.076165 0.000000 9 H 4.978583 4.143713 4.009337 0.000000 10 C 4.015407 3.428353 3.117539 1.073753 0.000000 11 H 4.165326 4.023824 3.440269 1.797521 1.078515 12 C 3.460991 2.752923 2.646382 2.121730 1.394168 13 H 4.030909 2.901512 3.176835 2.421799 2.123509 14 C 2.425168 2.349731 1.973324 3.375666 2.419320 15 H 2.600852 2.494081 2.412880 4.245709 3.385101 16 H 2.526837 3.083789 2.365916 3.762472 2.718656 11 12 13 14 15 11 H 0.000000 12 C 2.143917 0.000000 13 H 3.067827 1.077196 0.000000 14 C 2.736084 1.392048 2.123988 0.000000 15 H 3.787345 2.132648 2.439561 1.076029 0.000000 16 H 2.595838 2.126525 3.054701 1.074241 1.796687 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 -1.049626 1.129097 0.258021 2 1 0 -1.446033 2.018095 -0.200512 3 1 0 -0.906434 1.227422 1.318995 4 6 0 -1.404805 -0.116597 -0.264817 5 1 0 -1.822348 -0.149408 -1.256813 6 1 0 -1.111122 -2.221992 -0.196029 7 1 0 -0.679636 -1.352301 1.315289 8 6 0 -0.847089 -1.283051 0.254490 9 1 0 1.110992 2.215245 0.203255 10 6 0 0.848487 1.282218 -0.258801 11 1 0 0.683237 1.364619 -1.321390 12 6 0 1.400295 0.114259 0.265683 13 1 0 1.801620 0.150888 1.264656 14 6 0 1.052672 -1.128469 -0.256411 15 1 0 1.450907 -2.016835 0.201906 16 1 0 0.919210 -1.220469 -1.318351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753808 4.1353427 2.4988482 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 232.5415379221 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) = -231.618778396 A.U. after 14 cycles Convg = 0.3728D-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 -0.002042525 -0.002481860 -0.002798578 2 1 -0.000587523 -0.001588160 0.000031818 3 1 -0.000738852 -0.000139199 -0.000642426 4 6 0.002775016 0.000250851 0.001663416 5 1 0.000488200 0.000872561 -0.000430688 6 1 -0.001481849 -0.000090540 -0.000767833 7 1 -0.000639650 -0.000802482 0.001147338 8 6 0.003018412 -0.004509055 0.000977219 9 1 0.001664221 0.000338181 0.001638121 10 6 -0.002792651 0.003102950 -0.000808408 11 1 0.001560546 0.001063832 -0.003144748 12 6 -0.000183147 0.000599539 0.000539725 13 1 -0.000740934 -0.000369905 0.000541251 14 6 -0.000494919 0.003168940 0.001795562 15 1 0.000536668 0.001012887 -0.000040825 16 1 -0.000341012 -0.000428539 0.000299057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509055 RMS 0.001602538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004400950 RMS 0.001121559 Search for a saddle point. Step number 18 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- -0.08207 0.00665 0.00926 0.01021 0.01557 Eigenvalues --- 0.01687 0.01719 0.01794 0.01978 0.02414 Eigenvalues --- 0.02528 0.02729 0.03271 0.03929 0.04681 Eigenvalues --- 0.04893 0.07533 0.08286 0.09665 0.10355 Eigenvalues --- 0.10508 0.10677 0.11062 0.11340 0.13251 Eigenvalues --- 0.13475 0.16005 0.16792 0.25175 0.33649 Eigenvalues --- 0.34604 0.34984 0.35636 0.37366 0.37504 Eigenvalues --- 0.38739 0.39189 0.39420 0.39707 0.41673 Eigenvalues --- 0.44175 0.496861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R26 D13 D2 D15 1 0.35668 -0.35241 -0.24178 -0.21945 -0.21149 D1 D9 R28 D5 D7 1 -0.20841 -0.19054 -0.18447 -0.18008 -0.17989 RFO step: Lambda0=7.728246576D-07 Lambda=-1.03130049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01830743 RMS(Int)= 0.00017315 Iteration 2 RMS(Cart)= 0.00015004 RMS(Int)= 0.00007131 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00034 0.00000 -0.00017 -0.00022 2.03307 R2 2.03164 -0.00059 0.00000 -0.00183 -0.00182 2.02982 R3 2.63971 -0.00440 0.00000 -0.01471 -0.01470 2.62501 R4 4.57102 0.00099 0.00000 0.06356 0.06362 4.63464 R5 3.72874 0.00142 0.00000 0.08160 0.08159 3.81034 R6 4.45303 0.00117 0.00000 0.06194 0.06183 4.51486 R7 5.01118 -0.00016 0.00000 0.04426 0.04429 5.05547 R8 6.00559 -0.00021 0.00000 0.03992 0.03983 6.04542 R9 4.55488 0.00123 0.00000 0.08178 0.08187 4.63675 R10 4.46079 0.00076 0.00000 0.05492 0.05488 4.51567 R11 5.23342 -0.00069 0.00000 0.01438 0.01442 5.24783 R12 2.03484 -0.00036 0.00000 -0.00161 -0.00153 2.03330 R13 2.63299 -0.00174 0.00000 -0.00655 -0.00652 2.62647 R14 5.01189 -0.00006 0.00000 0.04237 0.04236 5.05424 R15 5.23364 -0.00101 0.00000 0.01089 0.01094 5.24458 R16 5.41244 0.00111 0.00000 0.02796 0.02787 5.44031 R17 5.02225 0.00014 0.00000 0.03448 0.03448 5.05673 R18 5.25382 -0.00044 0.00000 -0.00229 -0.00215 5.25167 R19 6.04272 -0.00069 0.00000 0.00810 0.00797 6.05069 R20 2.03028 0.00137 0.00000 0.00323 0.00321 2.03349 R21 4.58290 0.00047 0.00000 0.05255 0.05258 4.63548 R22 2.03366 -0.00182 0.00000 -0.00381 -0.00380 2.02986 R23 5.20227 -0.00040 0.00000 0.03839 0.03843 5.24070 R24 4.44035 0.00144 0.00000 0.07082 0.07078 4.51112 R25 5.00094 0.00033 0.00000 0.05119 0.05122 5.05216 R26 3.72904 0.00156 0.00000 0.07956 0.07956 3.80861 R27 4.55968 0.00114 0.00000 0.07563 0.07570 4.63538 R28 4.47093 0.00086 0.00000 0.04535 0.04526 4.51619 R29 2.02910 0.00168 0.00000 0.00463 0.00459 2.03369 R30 2.03810 -0.00339 0.00000 -0.00882 -0.00878 2.02932 R31 2.63460 -0.00210 0.00000 -0.00930 -0.00926 2.62534 R32 2.03560 -0.00083 0.00000 -0.00270 -0.00265 2.03295 R33 2.63059 -0.00100 0.00000 -0.00404 -0.00407 2.62652 R34 2.03340 -0.00041 0.00000 -0.00024 -0.00028 2.03312 R35 2.03002 0.00005 0.00000 0.00018 0.00019 2.03021 A1 1.97585 0.00086 0.00000 0.01030 0.01027 1.98612 A2 2.07559 -0.00088 0.00000 0.00037 0.00040 2.07598 A3 2.07693 -0.00049 0.00000 -0.00230 -0.00235 2.07457 A4 2.06075 0.00011 0.00000 0.00205 0.00207 2.06283 A5 2.10051 -0.00072 0.00000 0.00202 0.00183 2.10234 A6 2.06356 0.00047 0.00000 -0.00010 0.00001 2.06357 A7 2.06801 0.00055 0.00000 0.00845 0.00835 2.07636 A8 2.07550 -0.00056 0.00000 -0.00090 -0.00105 2.07444 A9 1.97724 0.00027 0.00000 0.00881 0.00867 1.98591 A10 1.97690 0.00039 0.00000 0.00934 0.00930 1.98620 A11 2.05930 0.00209 0.00000 0.01870 0.01869 2.07799 A12 2.08897 -0.00269 0.00000 -0.01572 -0.01582 2.07315 A13 2.05766 0.00049 0.00000 0.00562 0.00570 2.06336 A14 2.10360 -0.00087 0.00000 -0.00101 -0.00122 2.10238 A15 2.06146 0.00022 0.00000 0.00105 0.00105 2.06251 A16 2.07701 -0.00087 0.00000 -0.00157 -0.00156 2.07545 A17 2.06945 0.00089 0.00000 0.00598 0.00585 2.07529 A18 1.97831 0.00030 0.00000 0.00751 0.00747 1.98579 D1 0.29973 0.00060 0.00000 0.01245 0.01236 0.31209 D2 3.07478 0.00029 0.00000 0.02443 0.02438 3.09917 D3 2.83372 -0.00001 0.00000 0.03070 0.03069 2.86441 D4 -0.67441 -0.00031 0.00000 0.04268 0.04271 -0.63170 D5 -3.09920 0.00066 0.00000 -0.00238 -0.00234 -3.10154 D6 0.66274 0.00012 0.00000 -0.03338 -0.03341 0.62932 D7 -0.32472 0.00028 0.00000 0.01006 0.01012 -0.31461 D8 -2.84597 -0.00026 0.00000 -0.02094 -0.02096 -2.86693 D9 0.32625 -0.00023 0.00000 -0.01065 -0.01071 0.31554 D10 3.09452 -0.00064 0.00000 0.00639 0.00635 3.10087 D11 2.85492 -0.00044 0.00000 0.01420 0.01416 2.86908 D12 -0.66000 -0.00085 0.00000 0.03124 0.03123 -0.62878 D13 -3.08312 0.00025 0.00000 -0.01742 -0.01736 -3.10048 D14 0.67152 -0.00041 0.00000 -0.04069 -0.04076 0.63076 D15 -0.31565 -0.00011 0.00000 0.00061 0.00066 -0.31499 D16 -2.84419 -0.00077 0.00000 -0.02267 -0.02273 -2.86692 Item Value Threshold Converged? Maximum Force 0.004401 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.049112 0.001800 NO RMS Displacement 0.018325 0.001200 NO Predicted change in Energy=-5.505550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109455 -0.038854 0.111653 2 1 0 -0.085187 -0.297020 1.155790 3 1 0 0.847396 -0.100782 -0.372462 4 6 0 -1.252967 -0.321892 -0.624456 5 1 0 -2.167165 -0.512789 -0.090108 6 1 0 -2.248703 -0.154099 -2.500275 7 1 0 -0.454659 -0.011490 -2.572008 8 6 0 -1.337636 0.043405 -1.962786 9 1 0 0.734571 2.168554 0.767358 10 6 0 -0.176407 1.972969 0.228811 11 1 0 -1.059882 2.029770 0.836626 12 6 0 -0.260589 2.336691 -1.109356 13 1 0 0.653880 2.524140 -1.644086 14 6 0 -1.405171 2.054287 -1.845552 15 1 0 -1.429010 2.312638 -2.889681 16 1 0 -2.362395 2.117093 -1.361832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 H 1.074135 1.801047 0.000000 4 C 1.389096 2.129226 2.126950 0.000000 5 H 2.121201 2.435867 3.055659 1.075978 0.000000 6 H 3.378140 4.250651 3.757162 2.130339 2.438076 7 H 2.705910 3.756928 2.557601 2.127581 3.056763 8 C 2.412155 3.377874 2.706342 1.389870 2.122355 9 H 2.452545 2.627154 2.542008 3.477036 4.042885 10 C 2.016343 2.453663 2.389592 2.674590 3.200597 11 H 2.389163 2.542803 3.104651 2.775312 2.923955 12 C 2.675241 3.478229 2.777035 2.878890 3.576791 13 H 3.199099 4.042829 2.923131 3.574298 4.426746 14 C 3.144959 4.034730 3.447952 2.675905 3.201889 15 H 4.034692 4.998200 4.164494 3.478934 4.045432 16 H 3.448913 4.165577 4.024995 2.779065 2.927742 6 7 8 9 10 6 H 0.000000 7 H 1.801132 0.000000 8 C 1.076079 1.074157 0.000000 9 H 4.997206 4.161517 4.032863 0.000000 10 C 4.033204 3.443848 3.142414 1.076182 0.000000 11 H 4.161428 4.018933 3.443762 1.801145 1.073868 12 C 3.477253 2.773260 2.673487 2.130885 1.389269 13 H 4.041164 2.918787 3.197147 2.438856 2.121535 14 C 2.452993 2.387183 2.015428 3.379179 2.412354 15 H 2.628368 2.540048 2.452937 4.251562 3.377777 16 H 2.543086 3.104005 2.389865 3.758630 2.707297 11 12 13 14 15 11 H 0.000000 12 C 2.126009 0.000000 13 H 3.055375 1.075791 0.000000 14 C 2.704422 1.389893 2.121565 0.000000 15 H 3.755214 2.129634 2.436117 1.075881 0.000000 16 H 2.556830 2.128275 3.056676 1.074340 1.801046 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 0.993052 -1.191832 0.256558 2 1 0 1.330874 -2.105779 -0.199551 3 1 0 0.840681 -1.267271 1.317151 4 6 0 1.412808 0.020495 -0.276036 5 1 0 1.809595 0.026164 -1.276164 6 1 0 1.266882 2.144390 -0.197835 7 1 0 0.799020 1.289991 1.317151 8 6 0 0.955709 1.220034 0.256789 9 1 0 -1.265802 -2.145282 0.197495 10 6 0 -0.956616 -1.220027 -0.256900 11 1 0 -0.801825 -1.288484 -1.317347 12 6 0 -1.412245 -0.020907 0.276564 13 1 0 -1.805734 -0.026452 1.277794 14 6 0 -0.992925 1.192054 -0.257011 15 1 0 -1.331006 2.105779 0.199419 16 1 0 -0.841381 1.268040 -1.317891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921447 4.0417349 2.4743234 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 231.8497895870 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) = -231.619316321 A.U. after 13 cycles Convg = 0.6683D-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 0.000087836 -0.000512539 -0.000014120 2 1 0.000074895 -0.000084399 0.000137052 3 1 0.000100113 0.000129339 -0.000040078 4 6 -0.000247499 0.000073239 -0.000199420 5 1 0.000024852 0.000203926 -0.000107498 6 1 0.000044098 -0.000092244 -0.000006125 7 1 0.000072315 -0.000128418 -0.000036624 8 6 -0.000145276 -0.000188276 -0.000023026 9 1 -0.000099993 0.000125549 -0.000139620 10 6 0.000169468 0.000500821 0.000037922 11 1 -0.000205314 -0.000053196 0.000268384 12 6 -0.000054555 -0.000073235 0.000008970 13 1 0.000053739 -0.000074503 -0.000014944 14 6 0.000110720 0.000130663 0.000184480 15 1 -0.000072512 0.000073625 -0.000124702 16 1 0.000087115 -0.000030353 0.000069349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512539 RMS 0.000154415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266373 RMS 0.000092802 Search for a saddle point. Step number 19 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.07656 0.00751 0.00961 0.01351 0.01567 Eigenvalues --- 0.01651 0.01708 0.01871 0.01940 0.02508 Eigenvalues --- 0.02548 0.02687 0.03366 0.03928 0.04671 Eigenvalues --- 0.04784 0.07788 0.08515 0.09717 0.10458 Eigenvalues --- 0.10543 0.11054 0.11134 0.11451 0.13289 Eigenvalues --- 0.13610 0.16096 0.16822 0.25714 0.33747 Eigenvalues --- 0.34652 0.35033 0.35708 0.37450 0.37687 Eigenvalues --- 0.38786 0.39210 0.39527 0.39701 0.41700 Eigenvalues --- 0.44203 0.498661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D15 D2 1 0.35823 -0.35246 0.23417 0.20828 0.20788 D7 D5 D1 D9 R10 1 0.19847 0.18428 0.18208 0.17963 -0.17192 RFO step: Lambda0=1.717741736D-07 Lambda=-1.35879352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233840 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00011 0.00000 0.00038 0.00038 2.03344 R2 2.02982 0.00007 0.00000 0.00023 0.00023 2.03005 R3 2.62501 0.00024 0.00000 0.00082 0.00082 2.62583 R4 4.63464 0.00010 0.00000 0.00948 0.00948 4.64412 R5 3.81034 0.00011 0.00000 0.00861 0.00862 3.81895 R6 4.51486 0.00006 0.00000 0.00603 0.00603 4.52089 R7 5.05547 0.00004 0.00000 0.00271 0.00271 5.05818 R8 6.04542 -0.00003 0.00000 -0.00068 -0.00068 6.04474 R9 4.63675 0.00008 0.00000 0.00733 0.00734 4.64409 R10 4.51567 0.00007 0.00000 0.00439 0.00439 4.52006 R11 5.24783 -0.00002 0.00000 -0.00236 -0.00236 5.24548 R12 2.03330 -0.00005 0.00000 -0.00030 -0.00030 2.03300 R13 2.62647 -0.00004 0.00000 -0.00149 -0.00149 2.62499 R14 5.05424 0.00007 0.00000 0.00553 0.00553 5.05977 R15 5.24458 0.00006 0.00000 0.00382 0.00382 5.24840 R16 5.44031 -0.00006 0.00000 0.00096 0.00096 5.44128 R17 5.05673 -0.00004 0.00000 0.00333 0.00333 5.06005 R18 5.25167 -0.00008 0.00000 -0.00242 -0.00242 5.24925 R19 6.05069 -0.00011 0.00000 -0.00067 -0.00067 6.05002 R20 2.03349 -0.00006 0.00000 -0.00007 -0.00007 2.03343 R21 4.63548 0.00007 0.00000 0.00922 0.00922 4.64471 R22 2.02986 0.00002 0.00000 -0.00017 -0.00017 2.02970 R23 5.24070 0.00008 0.00000 0.00391 0.00391 5.24461 R24 4.51112 0.00008 0.00000 0.00882 0.00882 4.51994 R25 5.05216 0.00003 0.00000 0.00573 0.00573 5.05789 R26 3.80861 0.00004 0.00000 0.01049 0.01049 3.81910 R27 4.63538 0.00005 0.00000 0.00801 0.00801 4.64339 R28 4.51619 0.00003 0.00000 0.00578 0.00578 4.52197 R29 2.03369 -0.00019 0.00000 -0.00063 -0.00063 2.03306 R30 2.02932 0.00027 0.00000 0.00094 0.00094 2.03026 R31 2.62534 0.00004 0.00000 0.00012 0.00012 2.62546 R32 2.03295 0.00006 0.00000 0.00015 0.00015 2.03310 R33 2.62652 -0.00014 0.00000 -0.00201 -0.00201 2.62450 R34 2.03312 0.00011 0.00000 0.00033 0.00033 2.03345 R35 2.03021 -0.00004 0.00000 -0.00037 -0.00037 2.02984 A1 1.98612 -0.00006 0.00000 0.00025 0.00025 1.98637 A2 2.07598 0.00009 0.00000 0.00134 0.00134 2.07732 A3 2.07457 0.00008 0.00000 0.00045 0.00045 2.07502 A4 2.06283 0.00003 0.00000 0.00015 0.00015 2.06298 A5 2.10234 0.00002 0.00000 0.00038 0.00037 2.10271 A6 2.06357 -0.00004 0.00000 -0.00022 -0.00022 2.06335 A7 2.07636 0.00003 0.00000 0.00131 0.00131 2.07767 A8 2.07444 -0.00007 0.00000 -0.00061 -0.00062 2.07383 A9 1.98591 0.00002 0.00000 0.00094 0.00094 1.98685 A10 1.98620 0.00000 0.00000 0.00051 0.00051 1.98671 A11 2.07799 -0.00020 0.00000 -0.00149 -0.00149 2.07650 A12 2.07315 0.00025 0.00000 0.00248 0.00248 2.07562 A13 2.06336 -0.00004 0.00000 -0.00089 -0.00089 2.06247 A14 2.10238 0.00005 0.00000 0.00089 0.00089 2.10327 A15 2.06251 0.00000 0.00000 0.00066 0.00066 2.06317 A16 2.07545 0.00013 0.00000 0.00217 0.00217 2.07762 A17 2.07529 -0.00014 0.00000 -0.00111 -0.00112 2.07417 A18 1.98579 0.00000 0.00000 0.00115 0.00115 1.98694 D1 0.31209 -0.00001 0.00000 0.00241 0.00240 0.31449 D2 3.09917 0.00000 0.00000 0.00331 0.00331 3.10247 D3 2.86441 0.00016 0.00000 0.00621 0.00621 2.87062 D4 -0.63170 0.00017 0.00000 0.00712 0.00712 -0.62458 D5 -3.10154 -0.00006 0.00000 -0.00139 -0.00139 -3.10293 D6 0.62932 -0.00003 0.00000 -0.00468 -0.00468 0.62464 D7 -0.31461 -0.00004 0.00000 -0.00041 -0.00041 -0.31502 D8 -2.86693 -0.00001 0.00000 -0.00370 -0.00370 -2.87063 D9 0.31554 0.00001 0.00000 0.00023 0.00023 0.31577 D10 3.10087 0.00005 0.00000 0.00243 0.00243 3.10330 D11 2.86908 0.00011 0.00000 0.00314 0.00315 2.87223 D12 -0.62878 0.00015 0.00000 0.00535 0.00535 -0.62343 D13 -3.10048 -0.00004 0.00000 -0.00212 -0.00211 -3.10260 D14 0.63076 -0.00001 0.00000 -0.00652 -0.00652 0.62425 D15 -0.31499 -0.00001 0.00000 -0.00022 -0.00022 -0.31521 D16 -2.86692 0.00002 0.00000 -0.00463 -0.00462 -2.87155 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007115 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-6.713315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109458 -0.040826 0.110903 2 1 0 -0.083671 -0.299242 1.155147 3 1 0 0.847174 -0.099967 -0.374260 4 6 0 -1.253990 -0.322137 -0.625104 5 1 0 -2.168610 -0.510107 -0.090758 6 1 0 -2.248365 -0.156486 -2.501912 7 1 0 -0.453715 -0.014529 -2.571028 8 6 0 -1.337737 0.040247 -1.963467 9 1 0 0.734016 2.172319 0.766755 10 6 0 -0.177137 1.975450 0.229636 11 1 0 -1.060516 2.030215 0.838657 12 6 0 -0.260591 2.336745 -1.109299 13 1 0 0.654761 2.522532 -1.643260 14 6 0 -1.404657 2.056652 -1.845167 15 1 0 -1.430022 2.314334 -2.889604 16 1 0 -2.360858 2.117421 -1.359603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 H 1.074255 1.801462 0.000000 4 C 1.389530 2.130601 2.127715 0.000000 5 H 2.121556 2.437973 3.056720 1.075820 0.000000 6 H 3.378624 4.252100 3.756655 2.130406 2.438252 7 H 2.704063 3.755313 2.554487 2.126425 3.055847 8 C 2.412105 3.378415 2.705379 1.389083 2.121386 9 H 2.457560 2.632124 2.545192 3.480194 4.044252 10 C 2.020903 2.457545 2.391915 2.677517 3.201032 11 H 2.392353 2.545734 3.106143 2.777335 2.923169 12 C 2.676674 3.479575 2.775787 2.879400 3.575267 13 H 3.198738 4.042125 2.919741 3.573809 4.424769 14 C 3.146929 4.036969 3.447509 2.677665 3.201534 15 H 4.036547 5.000345 4.164304 3.479932 4.044319 16 H 3.448075 4.165310 4.022335 2.777785 2.924180 6 7 8 9 10 6 H 0.000000 7 H 1.801582 0.000000 8 C 1.076044 1.074069 0.000000 9 H 5.000211 4.163388 4.036335 0.000000 10 C 4.036891 3.446771 3.146697 1.075850 0.000000 11 H 4.165579 4.021832 3.448003 1.801585 1.074367 12 C 3.479486 2.775327 2.676519 2.129755 1.389333 13 H 4.042593 2.919957 3.199112 2.436617 2.121107 14 C 2.457872 2.391852 2.020980 3.377786 2.412096 15 H 2.631529 2.545244 2.457177 4.251140 3.378494 16 H 2.547190 3.106437 2.392923 3.755350 2.704529 11 12 13 14 15 11 H 0.000000 12 C 2.127998 0.000000 13 H 3.056872 1.075871 0.000000 14 C 2.705927 1.388828 2.121088 0.000000 15 H 3.757284 2.130154 2.437834 1.076054 0.000000 16 H 2.555551 2.126471 3.055901 1.074144 1.801703 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 0.978125 -1.205241 0.256934 2 1 0 1.302567 -2.124894 -0.197891 3 1 0 0.822848 -1.277077 1.317478 4 6 0 1.413030 0.001346 -0.277668 5 1 0 1.806208 0.001398 -1.279067 6 1 0 1.298996 2.127205 -0.197978 7 1 0 0.821118 1.277409 1.317006 8 6 0 0.976080 1.206863 0.256518 9 1 0 -1.299545 -2.126328 0.198450 10 6 0 -0.976301 -1.206864 -0.257129 11 1 0 -0.821342 -1.278992 -1.317813 12 6 0 -1.412281 -0.001039 0.277806 13 1 0 -1.803427 -0.001866 1.280055 14 6 0 -0.978645 1.205231 -0.256715 15 1 0 -1.302461 2.124811 0.198707 16 1 0 -0.825014 1.276556 -1.317420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914163 4.0324743 2.4714331 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 231.7555380978 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) = -231.619321600 A.U. after 11 cycles Convg = 0.6433D-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 -0.000084489 0.000094614 0.000007991 2 1 -0.000023583 -0.000018813 -0.000052286 3 1 -0.000036674 -0.000063097 -0.000018229 4 6 0.000167968 0.000065540 0.000186240 5 1 -0.000014271 0.000040738 0.000011328 6 1 0.000036011 0.000014132 0.000042227 7 1 0.000050915 0.000003383 -0.000153303 8 6 -0.000039078 -0.000089438 -0.000048840 9 1 0.000070003 -0.000011771 0.000101785 10 6 -0.000074572 -0.000167689 -0.000036977 11 1 0.000066031 0.000084244 -0.000112286 12 6 0.000186971 0.000095942 0.000198857 13 1 -0.000019285 0.000015654 -0.000003314 14 6 -0.000188308 -0.000035021 -0.000155468 15 1 0.000002992 0.000006681 0.000067203 16 1 -0.000100629 -0.000035100 -0.000034927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198857 RMS 0.000088128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274343 RMS 0.000066776 Search for a saddle point. Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.07495 -0.00061 0.00833 0.01328 0.01544 Eigenvalues --- 0.01633 0.01685 0.01909 0.01945 0.02560 Eigenvalues --- 0.02594 0.02716 0.03375 0.03912 0.04678 Eigenvalues --- 0.04727 0.08099 0.09635 0.09749 0.10475 Eigenvalues --- 0.10548 0.11117 0.11232 0.11657 0.13354 Eigenvalues --- 0.13680 0.16144 0.16826 0.26826 0.33927 Eigenvalues --- 0.34708 0.35060 0.35766 0.37491 0.37812 Eigenvalues --- 0.38813 0.39213 0.39617 0.39703 0.41804 Eigenvalues --- 0.44213 0.500961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D15 D2 1 0.36378 -0.35529 0.22514 0.20695 0.20481 D7 D1 D5 D9 R13 1 0.19281 0.17929 0.17777 0.16679 -0.16541 RFO step: Lambda0=4.586696155D-09 Lambda=-6.06795843D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03245728 RMS(Int)= 0.00073703 Iteration 2 RMS(Cart)= 0.00072286 RMS(Int)= 0.00023448 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00004 0.00000 0.00014 0.00014 2.03358 R2 2.03005 -0.00002 0.00000 -0.00429 -0.00423 2.02582 R3 2.62583 -0.00016 0.00000 -0.01037 -0.01034 2.61550 R4 4.64412 0.00000 0.00000 0.03059 0.03084 4.67495 R5 3.81895 -0.00004 0.00000 0.02737 0.02761 3.84657 R6 4.52089 0.00001 0.00000 0.04820 0.04777 4.56866 R7 5.05818 -0.00003 0.00000 -0.03838 -0.03795 5.02023 R8 6.04474 0.00002 0.00000 -0.13063 -0.13124 5.91350 R9 4.64409 -0.00001 0.00000 0.04133 0.04134 4.68542 R10 4.52006 -0.00001 0.00000 -0.02940 -0.02967 4.49039 R11 5.24548 0.00002 0.00000 -0.11341 -0.11310 5.13237 R12 2.03300 0.00003 0.00000 0.00436 0.00428 2.03728 R13 2.62499 0.00011 0.00000 0.00558 0.00534 2.63032 R14 5.05977 -0.00005 0.00000 0.04508 0.04499 5.10476 R15 5.24840 -0.00002 0.00000 0.05266 0.05264 5.30104 R16 5.44128 -0.00004 0.00000 -0.00642 -0.00662 5.43466 R17 5.06005 0.00002 0.00000 0.05049 0.05077 5.11082 R18 5.24925 0.00004 0.00000 0.10629 0.10623 5.35549 R19 6.05002 -0.00004 0.00000 0.08290 0.08303 6.13305 R20 2.03343 -0.00003 0.00000 -0.00456 -0.00459 2.02883 R21 4.64471 -0.00003 0.00000 0.03909 0.03915 4.68385 R22 2.02970 0.00010 0.00000 0.00608 0.00614 2.03584 R23 5.24461 0.00007 0.00000 -0.05153 -0.05107 5.19354 R24 4.51994 0.00001 0.00000 -0.03185 -0.03221 4.48773 R25 5.05789 0.00004 0.00000 -0.01178 -0.01206 5.04582 R26 3.81910 -0.00001 0.00000 0.03078 0.03099 3.85008 R27 4.64339 0.00001 0.00000 -0.02610 -0.02643 4.61696 R28 4.52197 -0.00001 0.00000 0.05570 0.05589 4.57786 R29 2.03306 0.00011 0.00000 0.00117 0.00102 2.03408 R30 2.03026 -0.00011 0.00000 -0.00581 -0.00557 2.02469 R31 2.62546 -0.00002 0.00000 -0.01018 -0.01011 2.61535 R32 2.03310 -0.00002 0.00000 -0.00424 -0.00389 2.02921 R33 2.62450 0.00027 0.00000 0.00817 0.00824 2.63274 R34 2.03345 -0.00007 0.00000 -0.00185 -0.00166 2.03179 R35 2.02984 0.00006 0.00000 0.00560 0.00552 2.03535 A1 1.98637 0.00005 0.00000 0.00391 0.00401 1.99038 A2 2.07732 -0.00003 0.00000 0.00741 0.00750 2.08482 A3 2.07502 -0.00007 0.00000 -0.00916 -0.00933 2.06570 A4 2.06298 -0.00003 0.00000 0.00092 0.00111 2.06408 A5 2.10271 0.00004 0.00000 0.00172 0.00143 2.10414 A6 2.06335 -0.00001 0.00000 -0.00168 -0.00159 2.06176 A7 2.07767 -0.00008 0.00000 -0.01360 -0.01349 2.06418 A8 2.07383 0.00014 0.00000 0.02323 0.02294 2.09677 A9 1.98685 -0.00003 0.00000 -0.00001 0.00008 1.98693 A10 1.98671 0.00000 0.00000 0.00657 0.00656 1.99327 A11 2.07650 0.00012 0.00000 0.01325 0.01336 2.08987 A12 2.07562 -0.00015 0.00000 -0.01383 -0.01403 2.06160 A13 2.06247 0.00002 0.00000 -0.01200 -0.01152 2.05095 A14 2.10327 0.00001 0.00000 0.01283 0.01247 2.11573 A15 2.06317 -0.00002 0.00000 -0.00640 -0.00654 2.05663 A16 2.07762 -0.00005 0.00000 0.00103 0.00055 2.07816 A17 2.07417 0.00012 0.00000 0.01866 0.01846 2.09263 A18 1.98694 -0.00004 0.00000 0.00334 0.00297 1.98991 D1 0.31449 0.00003 0.00000 0.00645 0.00649 0.32098 D2 3.10247 0.00004 0.00000 0.00915 0.00915 3.11163 D3 2.87062 -0.00006 0.00000 0.01171 0.01177 2.88240 D4 -0.62458 -0.00004 0.00000 0.01441 0.01444 -0.61014 D5 -3.10293 -0.00001 0.00000 0.01361 0.01364 -3.08929 D6 0.62464 -0.00006 0.00000 -0.00404 -0.00413 0.62052 D7 -0.31502 0.00000 0.00000 0.01683 0.01683 -0.29819 D8 -2.87063 -0.00005 0.00000 -0.00083 -0.00093 -2.87157 D9 0.31577 0.00000 0.00000 0.05077 0.05047 0.36624 D10 3.10330 -0.00001 0.00000 0.03185 0.03180 3.13510 D11 2.87223 -0.00006 0.00000 0.06391 0.06347 2.93570 D12 -0.62343 -0.00007 0.00000 0.04499 0.04479 -0.57864 D13 -3.10260 -0.00001 0.00000 0.01627 0.01595 -3.08665 D14 0.62425 -0.00006 0.00000 -0.02709 -0.02741 0.59683 D15 -0.31521 0.00000 0.00000 -0.00376 -0.00375 -0.31896 D16 -2.87155 -0.00006 0.00000 -0.04712 -0.04712 -2.91867 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.154149 0.001800 NO RMS Displacement 0.032288 0.001200 NO Predicted change in Energy=-2.665631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109075 -0.038893 0.108420 2 1 0 -0.063502 -0.313699 1.147866 3 1 0 0.839313 -0.060145 -0.390907 4 6 0 -1.244810 -0.335741 -0.624800 5 1 0 -2.155209 -0.553628 -0.090048 6 1 0 -2.259218 -0.164690 -2.481477 7 1 0 -0.470343 0.024560 -2.593074 8 6 0 -1.342792 0.040678 -1.961256 9 1 0 0.724251 2.188351 0.790350 10 6 0 -0.180241 1.991040 0.241186 11 1 0 -1.074014 2.057688 0.828269 12 6 0 -0.254894 2.322177 -1.100526 13 1 0 0.669271 2.440960 -1.634268 14 6 0 -1.407444 2.073574 -1.842685 15 1 0 -1.410143 2.297708 -2.894236 16 1 0 -2.374526 2.152679 -1.375180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076125 0.000000 3 H 1.072017 1.801995 0.000000 4 C 1.384060 2.130334 2.115238 0.000000 5 H 2.119199 2.442384 3.049788 1.078083 0.000000 6 H 3.368457 4.244468 3.739293 2.122624 2.425082 7 H 2.726281 3.778170 2.563575 2.145627 3.072168 8 C 2.410797 3.380652 2.690306 1.391907 2.124768 9 H 2.473879 2.647381 2.542507 3.500127 4.072449 10 C 2.035515 2.479419 2.376214 2.701324 3.238141 11 H 2.417631 2.597451 3.103615 2.805188 2.971744 12 C 2.656589 3.469833 2.715936 2.875896 3.592008 13 H 3.129289 3.983136 2.798283 3.520340 4.396574 14 C 3.155168 4.055693 3.421744 2.704531 3.245470 15 H 4.020998 4.997147 4.109280 3.480334 4.068011 16 H 3.483722 4.217774 4.024195 2.834001 3.003958 6 7 8 9 10 6 H 0.000000 7 H 1.802316 0.000000 8 C 1.073612 1.077321 0.000000 9 H 5.014254 4.190060 4.056661 0.000000 10 C 4.047495 3.461826 3.163256 1.076390 0.000000 11 H 4.159098 4.025371 3.452828 1.803404 1.071419 12 C 3.479778 2.748302 2.670134 2.133552 1.383986 13 H 4.010390 2.838489 3.149075 2.438361 2.107469 14 C 2.478589 2.374805 2.037377 3.389715 2.419785 15 H 2.637178 2.478129 2.443190 4.259550 3.381949 16 H 2.570484 3.104524 2.422500 3.780636 2.730138 11 12 13 14 15 11 H 0.000000 12 C 2.112146 0.000000 13 H 3.041385 1.073811 0.000000 14 C 2.691732 1.393189 2.119234 0.000000 15 H 3.745349 2.133681 2.435570 1.075176 0.000000 16 H 2.560379 2.144062 3.068376 1.077063 1.805159 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 0.910433 -1.252711 0.254664 2 1 0 1.193692 -2.195761 -0.179461 3 1 0 0.720542 -1.296674 1.308812 4 6 0 1.421858 -0.079739 -0.272786 5 1 0 1.838350 -0.105953 -1.266823 6 1 0 1.424303 2.042239 -0.220467 7 1 0 0.861299 1.263029 1.304066 8 6 0 1.043358 1.154409 0.247810 9 1 0 -1.425593 -2.063730 0.181839 10 6 0 -1.055703 -1.156191 -0.263324 11 1 0 -0.919602 -1.211223 -1.324637 12 6 0 -1.394961 0.066945 0.288274 13 1 0 -1.717448 0.076855 1.312468 14 6 0 -0.927372 1.260183 -0.258095 15 1 0 -1.170381 2.187917 0.227971 16 1 0 -0.790847 1.345916 -1.323025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798693 4.0139463 2.4625128 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 231.5002601309 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) = -231.618546946 A.U. after 12 cycles Convg = 0.7809D-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 0.003651150 -0.000499757 0.002089015 2 1 -0.000232320 0.000563435 -0.000141578 3 1 0.002002594 -0.001261664 0.000429604 4 6 -0.003764987 0.002192159 -0.002230017 5 1 0.001231003 0.000232217 -0.001256341 6 1 -0.001247128 0.000098035 -0.001923021 7 1 -0.001455866 -0.002472968 0.002870405 8 6 0.000738509 0.001590670 0.001290700 9 1 -0.000108385 -0.001286260 -0.001077383 10 6 -0.002456876 -0.001024391 0.000138717 11 1 -0.001245404 -0.000360828 0.002563615 12 6 -0.003785845 0.002275124 -0.004088241 13 1 0.000960889 0.002497866 -0.001668959 14 6 0.002938687 -0.004539348 0.002681211 15 1 -0.000060375 0.001651659 0.000045043 16 1 0.002834353 0.000344052 0.000277231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539348 RMS 0.001986683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005214478 RMS 0.001506742 Search for a saddle point. Step number 21 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.07486 -0.00232 0.00947 0.01345 0.01549 Eigenvalues --- 0.01647 0.01684 0.01907 0.02034 0.02572 Eigenvalues --- 0.02633 0.02734 0.03352 0.03920 0.04691 Eigenvalues --- 0.04831 0.08122 0.09741 0.10232 0.10498 Eigenvalues --- 0.10586 0.11111 0.11317 0.11779 0.13398 Eigenvalues --- 0.13818 0.16187 0.16848 0.27418 0.34072 Eigenvalues --- 0.34790 0.35087 0.35829 0.37571 0.37779 Eigenvalues --- 0.38853 0.39267 0.39624 0.39685 0.41857 Eigenvalues --- 0.44235 0.501201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.36074 -0.35866 0.22451 0.20722 0.20360 D7 D1 D5 D9 R13 1 0.19299 0.18276 0.17863 0.16985 -0.16744 RFO step: Lambda0=4.329192960D-07 Lambda=-2.37634036D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02491799 RMS(Int)= 0.00034074 Iteration 2 RMS(Cart)= 0.00034041 RMS(Int)= 0.00009956 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 0.00010 0.00000 0.00065 0.00064 2.03422 R2 2.02582 0.00055 0.00000 0.00390 0.00390 2.02972 R3 2.61550 0.00410 0.00000 0.01226 0.01233 2.62783 R4 4.67495 -0.00141 0.00000 0.02851 0.02850 4.70345 R5 3.84657 -0.00051 0.00000 0.05793 0.05804 3.90461 R6 4.56866 0.00064 0.00000 0.06016 0.06016 4.62882 R7 5.02023 0.00080 0.00000 0.05166 0.05160 5.07182 R8 5.91350 0.00137 0.00000 0.04197 0.04198 5.95548 R9 4.68542 -0.00067 0.00000 0.04602 0.04604 4.73146 R10 4.49039 0.00131 0.00000 0.04191 0.04199 4.53238 R11 5.13237 0.00144 0.00000 0.03626 0.03608 5.16846 R12 2.03728 -0.00140 0.00000 -0.00277 -0.00265 2.03464 R13 2.63032 -0.00168 0.00000 -0.00776 -0.00766 2.62266 R14 5.10476 -0.00085 0.00000 0.03656 0.03664 5.14140 R15 5.30104 -0.00062 0.00000 0.04217 0.04201 5.34304 R16 5.43466 0.00068 0.00000 0.05350 0.05365 5.48831 R17 5.11082 -0.00100 0.00000 0.07160 0.07165 5.18248 R18 5.35549 -0.00161 0.00000 0.10151 0.10151 5.45700 R19 6.13305 -0.00049 0.00000 0.13382 0.13362 6.26667 R20 2.02883 0.00186 0.00000 0.00642 0.00647 2.03531 R21 4.68385 0.00021 0.00000 0.05840 0.05831 4.74217 R22 2.03584 -0.00309 0.00000 -0.01006 -0.01002 2.02583 R23 5.19354 0.00004 0.00000 0.02702 0.02699 5.22053 R24 4.48773 0.00050 0.00000 0.03059 0.03050 4.51823 R25 5.04582 -0.00010 0.00000 0.04926 0.04923 5.09505 R26 3.85008 -0.00033 0.00000 0.06301 0.06306 3.91315 R27 4.61696 0.00108 0.00000 0.07582 0.07593 4.69288 R28 4.57786 -0.00079 0.00000 0.06738 0.06750 4.64536 R29 2.03408 -0.00005 0.00000 -0.00017 -0.00016 2.03392 R30 2.02469 0.00225 0.00000 0.00757 0.00761 2.03230 R31 2.61535 0.00185 0.00000 0.00656 0.00663 2.62199 R32 2.02921 0.00114 0.00000 0.00343 0.00343 2.03264 R33 2.63274 -0.00521 0.00000 -0.01660 -0.01667 2.61608 R34 2.03179 -0.00031 0.00000 -0.00022 -0.00028 2.03150 R35 2.03535 -0.00147 0.00000 -0.00368 -0.00375 2.03161 A1 1.99038 -0.00038 0.00000 0.00210 0.00194 1.99232 A2 2.08482 -0.00073 0.00000 -0.01007 -0.01020 2.07462 A3 2.06570 0.00174 0.00000 0.02115 0.02112 2.08682 A4 2.06408 0.00042 0.00000 -0.00204 -0.00241 2.06168 A5 2.10414 -0.00071 0.00000 0.00051 0.00047 2.10461 A6 2.06176 0.00029 0.00000 0.01299 0.01280 2.07456 A7 2.06418 0.00279 0.00000 0.02372 0.02370 2.08788 A8 2.09677 -0.00393 0.00000 -0.02745 -0.02745 2.06932 A9 1.98693 0.00037 0.00000 0.00328 0.00333 1.99026 A10 1.99327 -0.00067 0.00000 -0.00165 -0.00171 1.99155 A11 2.08987 -0.00202 0.00000 -0.01354 -0.01360 2.07627 A12 2.06160 0.00309 0.00000 0.02291 0.02291 2.08451 A13 2.05095 0.00078 0.00000 -0.00011 -0.00015 2.05080 A14 2.11573 -0.00067 0.00000 0.00314 0.00318 2.11891 A15 2.05663 -0.00004 0.00000 0.00030 0.00024 2.05686 A16 2.07816 0.00016 0.00000 0.00064 0.00060 2.07877 A17 2.09263 -0.00238 0.00000 -0.01281 -0.01285 2.07978 A18 1.98991 0.00068 0.00000 0.00089 0.00077 1.99068 D1 0.32098 -0.00015 0.00000 -0.04987 -0.04989 0.27109 D2 3.11163 -0.00012 0.00000 -0.01082 -0.01089 3.10074 D3 2.88240 0.00089 0.00000 -0.02469 -0.02473 2.85767 D4 -0.61014 0.00092 0.00000 0.01436 0.01427 -0.59587 D5 -3.08929 0.00003 0.00000 -0.00240 -0.00258 -3.09187 D6 0.62052 0.00134 0.00000 -0.00289 -0.00291 0.61760 D7 -0.29819 0.00008 0.00000 0.03366 0.03371 -0.26448 D8 -2.87157 0.00140 0.00000 0.03316 0.03337 -2.83819 D9 0.36624 -0.00052 0.00000 -0.01919 -0.01917 0.34708 D10 3.13510 -0.00033 0.00000 -0.00921 -0.00924 3.12585 D11 2.93570 0.00003 0.00000 -0.00500 -0.00509 2.93061 D12 -0.57864 0.00022 0.00000 0.00499 0.00484 -0.57380 D13 -3.08665 -0.00095 0.00000 -0.00034 -0.00021 -3.08686 D14 0.59683 0.00197 0.00000 0.02231 0.02222 0.61906 D15 -0.31896 -0.00059 0.00000 0.00959 0.00967 -0.30929 D16 -2.91867 0.00232 0.00000 0.03224 0.03210 -2.88656 Item Value Threshold Converged? Maximum Force 0.005214 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.096134 0.001800 NO RMS Displacement 0.025069 0.001200 NO Predicted change in Energy=-6.141902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099605 -0.056076 0.103045 2 1 0 -0.057034 -0.327548 1.143847 3 1 0 0.853939 -0.059295 -0.391318 4 6 0 -1.249106 -0.351874 -0.621444 5 1 0 -2.142124 -0.604500 -0.075601 6 1 0 -2.276439 -0.170918 -2.485810 7 1 0 -0.483901 0.001817 -2.567587 8 6 0 -1.361525 0.025062 -1.952391 9 1 0 0.715905 2.195519 0.781414 10 6 0 -0.194357 2.003420 0.240159 11 1 0 -1.083835 2.061795 0.841832 12 6 0 -0.258526 2.334989 -1.105607 13 1 0 0.671545 2.459725 -1.631326 14 6 0 -1.397386 2.093190 -1.854613 15 1 0 -1.389342 2.317931 -2.905854 16 1 0 -2.361586 2.199385 -1.391108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 H 1.074082 1.805149 0.000000 4 C 1.390588 2.130231 2.135734 0.000000 5 H 2.122396 2.431328 3.061588 1.076683 0.000000 6 H 3.384370 4.257311 3.768106 2.136355 2.452579 7 H 2.698761 3.750391 2.555327 2.120874 3.054066 8 C 2.413264 3.378272 2.711521 1.387854 2.127916 9 H 2.488959 2.663580 2.545298 3.509770 4.091810 10 C 2.066229 2.503782 2.398434 2.720710 3.270282 11 H 2.449468 2.618109 3.126444 2.827417 3.011775 12 C 2.683894 3.491382 2.735029 2.904288 3.639979 13 H 3.151503 4.000163 2.813601 3.551598 4.441451 14 C 3.183709 4.080108 3.441350 2.742449 3.316180 15 H 4.043860 5.017338 4.123882 3.516539 4.137344 16 H 3.526493 4.257035 4.054728 2.887718 3.104915 6 7 8 9 10 6 H 0.000000 7 H 1.802697 0.000000 8 C 1.077038 1.072021 0.000000 9 H 5.022837 4.179434 4.062055 0.000000 10 C 4.061245 3.460302 3.175446 1.076306 0.000000 11 H 4.180970 4.028345 3.468873 1.805712 1.075448 12 C 3.500928 2.762584 2.696185 2.128336 1.387495 13 H 4.042404 2.872795 3.188110 2.427567 2.111979 14 C 2.509447 2.390947 2.070749 3.380104 2.417314 15 H 2.675396 2.509708 2.483368 4.247704 3.379986 16 H 2.612271 3.120755 2.458220 3.767069 2.719616 11 12 13 14 15 11 H 0.000000 12 C 2.132672 0.000000 13 H 3.058793 1.075626 0.000000 14 C 2.714796 1.384369 2.112979 0.000000 15 H 3.768832 2.126012 2.427300 1.075026 0.000000 16 H 2.576354 2.126678 3.053746 1.075080 1.803820 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 1.023752 -1.177453 0.266872 2 1 0 1.379644 -2.093262 -0.172914 3 1 0 0.821273 -1.245083 1.319526 4 6 0 1.439443 0.033658 -0.275481 5 1 0 1.887667 0.024210 -1.254385 6 1 0 1.260966 2.162030 -0.228658 7 1 0 0.783504 1.309750 1.286388 8 6 0 0.964819 1.234847 0.232470 9 1 0 -1.259849 -2.163406 0.177531 10 6 0 -0.969018 -1.231877 -0.276458 11 1 0 -0.821451 -1.288840 -1.340210 12 6 0 -1.408575 -0.043161 0.288243 13 1 0 -1.735617 -0.070938 1.312568 14 6 0 -1.049940 1.183852 -0.243076 15 1 0 -1.369416 2.082206 0.253489 16 1 0 -0.949609 1.284132 -1.308756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5809578 3.9193977 2.4261578 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 230.4721009954 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) = -231.618335578 A.U. after 14 cycles Convg = 0.1190D-08 -V/T = 2.0019 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 -0.001528349 0.003322018 0.001131552 2 1 0.000571920 0.000227155 -0.000489728 3 1 -0.000625906 -0.001325883 -0.000066929 4 6 0.000734188 0.003298568 0.000583402 5 1 0.000133549 0.001981515 -0.000662172 6 1 0.000773063 0.000147643 0.000944736 7 1 0.000705211 -0.000413951 -0.001388557 8 6 -0.000469454 0.001312568 -0.000228673 9 1 -0.000426204 -0.000846917 -0.000057167 10 6 -0.000220586 -0.003424311 -0.000056743 11 1 0.000557645 -0.000582446 -0.001069985 12 6 0.000981410 -0.000523809 0.000993812 13 1 0.000335861 0.001649905 -0.000261203 14 6 -0.001928094 -0.002661321 0.000870256 15 1 -0.000129906 0.000198540 -0.000325626 16 1 0.000535652 -0.002359273 0.000083026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003424311 RMS 0.001265364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001770035 RMS 0.000695699 Search for a saddle point. Step number 22 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 19 20 21 22 Eigenvalues --- -0.07490 0.00276 0.00955 0.01373 0.01557 Eigenvalues --- 0.01646 0.01690 0.01913 0.02062 0.02573 Eigenvalues --- 0.02631 0.02737 0.03360 0.03923 0.04701 Eigenvalues --- 0.04826 0.08181 0.09732 0.10444 0.10474 Eigenvalues --- 0.10612 0.11153 0.11289 0.11920 0.13447 Eigenvalues --- 0.13944 0.16208 0.16844 0.27949 0.34165 Eigenvalues --- 0.34847 0.35075 0.35902 0.37591 0.37776 Eigenvalues --- 0.38872 0.39276 0.39624 0.39682 0.41869 Eigenvalues --- 0.44214 0.501421000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.36573 -0.35320 0.22372 0.20664 0.20352 D7 D1 D5 D9 R13 1 0.19631 0.18056 0.17931 0.16919 -0.16798 RFO step: Lambda0=4.982346738D-06 Lambda=-2.27487308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.02631283 RMS(Int)= 0.00035647 Iteration 2 RMS(Cart)= 0.00034657 RMS(Int)= 0.00008970 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03422 0.00003 0.00000 -0.00064 -0.00068 2.03355 R2 2.02972 -0.00074 0.00000 0.00205 0.00208 2.03180 R3 2.62783 -0.00114 0.00000 0.00462 0.00459 2.63242 R4 4.70345 -0.00066 0.00000 -0.04768 -0.04763 4.65582 R5 3.90461 -0.00106 0.00000 -0.06437 -0.06432 3.84029 R6 4.62882 -0.00088 0.00000 -0.06890 -0.06897 4.55985 R7 5.07182 -0.00036 0.00000 -0.01329 -0.01317 5.05865 R8 5.95548 0.00104 0.00000 0.04104 0.04076 5.99624 R9 4.73146 -0.00092 0.00000 -0.06306 -0.06298 4.66848 R10 4.53238 0.00024 0.00000 -0.01931 -0.01944 4.51294 R11 5.16846 0.00041 0.00000 0.04389 0.04404 5.21249 R12 2.03464 0.00017 0.00000 -0.00216 -0.00213 2.03250 R13 2.62266 0.00060 0.00000 -0.00186 -0.00188 2.62079 R14 5.14140 -0.00110 0.00000 -0.05688 -0.05687 5.08453 R15 5.34304 -0.00107 0.00000 -0.05627 -0.05629 5.28676 R16 5.48831 -0.00045 0.00000 -0.03046 -0.03048 5.45782 R17 5.18248 -0.00064 0.00000 -0.08123 -0.08108 5.10140 R18 5.45700 -0.00155 0.00000 -0.12460 -0.12475 5.33225 R19 6.26667 -0.00167 0.00000 -0.13121 -0.13124 6.13543 R20 2.03531 -0.00073 0.00000 0.00133 0.00130 2.03661 R21 4.74217 -0.00072 0.00000 -0.06996 -0.06991 4.67226 R22 2.02583 0.00094 0.00000 -0.00146 -0.00140 2.02443 R23 5.22053 0.00070 0.00000 0.00311 0.00326 5.22379 R24 4.51823 0.00053 0.00000 -0.01032 -0.01051 4.50772 R25 5.09505 -0.00015 0.00000 -0.02665 -0.02679 5.06826 R26 3.91315 -0.00053 0.00000 -0.06657 -0.06652 3.84663 R27 4.69288 0.00014 0.00000 -0.04049 -0.04049 4.65239 R28 4.64536 -0.00075 0.00000 -0.07814 -0.07803 4.56733 R29 2.03392 -0.00016 0.00000 -0.00005 -0.00008 2.03384 R30 2.03230 -0.00030 0.00000 0.00032 0.00037 2.03267 R31 2.62199 -0.00016 0.00000 0.00599 0.00605 2.62804 R32 2.03264 0.00001 0.00000 0.00060 0.00076 2.03340 R33 2.61608 0.00177 0.00000 -0.00081 -0.00075 2.61532 R34 2.03150 0.00028 0.00000 0.00032 0.00032 2.03183 R35 2.03161 0.00023 0.00000 -0.00219 -0.00221 2.02939 A1 1.99232 0.00002 0.00000 -0.00414 -0.00415 1.98817 A2 2.07462 0.00068 0.00000 -0.00477 -0.00473 2.06989 A3 2.08682 -0.00137 0.00000 0.00052 0.00039 2.08722 A4 2.06168 0.00004 0.00000 -0.00064 -0.00070 2.06098 A5 2.10461 -0.00011 0.00000 -0.00166 -0.00188 2.10273 A6 2.07456 0.00004 0.00000 -0.00454 -0.00455 2.07000 A7 2.08788 -0.00125 0.00000 0.00343 0.00349 2.09137 A8 2.06932 0.00121 0.00000 -0.00642 -0.00655 2.06278 A9 1.99026 0.00005 0.00000 -0.00222 -0.00219 1.98807 A10 1.99155 -0.00006 0.00000 -0.00505 -0.00513 1.98642 A11 2.07627 0.00052 0.00000 -0.00382 -0.00385 2.07241 A12 2.08451 -0.00085 0.00000 -0.00171 -0.00181 2.08270 A13 2.05080 0.00001 0.00000 0.00577 0.00594 2.05674 A14 2.11891 -0.00023 0.00000 -0.01074 -0.01086 2.10806 A15 2.05686 0.00032 0.00000 0.00299 0.00295 2.05981 A16 2.07877 -0.00001 0.00000 -0.00125 -0.00135 2.07742 A17 2.07978 0.00052 0.00000 -0.00669 -0.00668 2.07310 A18 1.99068 -0.00030 0.00000 -0.00188 -0.00199 1.98869 D1 0.27109 0.00081 0.00000 0.02418 0.02414 0.29523 D2 3.10074 0.00069 0.00000 -0.00110 -0.00117 3.09957 D3 2.85767 -0.00049 0.00000 0.00642 0.00647 2.86413 D4 -0.59587 -0.00061 0.00000 -0.01887 -0.01884 -0.61471 D5 -3.09187 -0.00032 0.00000 -0.00493 -0.00491 -3.09678 D6 0.61760 -0.00038 0.00000 0.00572 0.00573 0.62333 D7 -0.26448 -0.00044 0.00000 -0.02971 -0.02967 -0.29416 D8 -2.83819 -0.00049 0.00000 -0.01906 -0.01903 -2.85723 D9 0.34708 -0.00032 0.00000 -0.01100 -0.01109 0.33599 D10 3.12585 0.00007 0.00000 -0.01633 -0.01635 3.10950 D11 2.93061 -0.00110 0.00000 -0.03320 -0.03328 2.89733 D12 -0.57380 -0.00071 0.00000 -0.03853 -0.03854 -0.61235 D13 -3.08686 -0.00014 0.00000 -0.00524 -0.00528 -3.09214 D14 0.61906 -0.00047 0.00000 0.01424 0.01420 0.63325 D15 -0.30929 0.00019 0.00000 -0.01005 -0.00996 -0.31925 D16 -2.88656 -0.00014 0.00000 0.00943 0.00951 -2.87705 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.103708 0.001800 NO RMS Displacement 0.026360 0.001200 NO Predicted change in Energy=-9.327973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103142 -0.043822 0.106176 2 1 0 -0.075156 -0.309353 1.148632 3 1 0 0.856303 -0.077065 -0.377955 4 6 0 -1.252927 -0.333449 -0.624994 5 1 0 -2.156521 -0.549620 -0.083142 6 1 0 -2.260596 -0.156013 -2.502441 7 1 0 -0.466322 -0.007525 -2.561400 8 6 0 -1.350506 0.036198 -1.958120 9 1 0 0.726162 2.179314 0.769514 10 6 0 -0.186196 1.982676 0.233529 11 1 0 -1.069740 2.040232 0.844301 12 6 0 -0.262218 2.335872 -1.109422 13 1 0 0.660207 2.492650 -1.640823 14 6 0 -1.401070 2.068179 -1.848833 15 1 0 -1.412386 2.311637 -2.896042 16 1 0 -2.359267 2.152711 -1.371346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076106 0.000000 3 H 1.075185 1.803341 0.000000 4 C 1.393018 2.129196 2.139068 0.000000 5 H 2.123214 2.430447 3.063875 1.075554 0.000000 6 H 3.387046 4.257933 3.772894 2.138150 2.453318 7 H 2.692430 3.742787 2.553744 2.115335 3.048345 8 C 2.413221 3.376067 2.716570 1.386861 2.123296 9 H 2.463756 2.641837 2.534732 3.489330 4.060045 10 C 2.032193 2.470453 2.388147 2.690615 3.224125 11 H 2.412969 2.569506 3.112313 2.797633 2.957799 12 C 2.676924 3.482960 2.758332 2.888157 3.601069 13 H 3.173074 4.021571 2.869969 3.560734 4.428966 14 C 3.157092 4.049136 3.444022 2.699546 3.246729 15 H 4.034305 5.001715 4.146517 3.489923 4.080801 16 H 3.478207 4.198715 4.037154 2.821705 3.000528 6 7 8 9 10 6 H 0.000000 7 H 1.801373 0.000000 8 C 1.077727 1.071280 0.000000 9 H 5.008010 4.159240 4.042955 0.000000 10 C 4.045078 3.442528 3.154000 1.076264 0.000000 11 H 4.176399 4.019480 3.456667 1.802831 1.075642 12 C 3.484754 2.764310 2.682007 2.128803 1.390699 13 H 4.035950 2.892647 3.190267 2.431513 2.118884 14 C 2.472452 2.385384 2.035547 3.375383 2.412356 15 H 2.638878 2.526961 2.461941 4.245844 3.377273 16 H 2.572804 3.109034 2.416926 3.755511 2.706801 11 12 13 14 15 11 H 0.000000 12 C 2.134602 0.000000 13 H 3.061575 1.076027 0.000000 14 C 2.713583 1.383970 2.114783 0.000000 15 H 3.765798 2.124967 2.429811 1.075196 0.000000 16 H 2.566052 2.121266 3.050476 1.073909 1.801816 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 0.998681 -1.189762 0.263124 2 1 0 1.343279 -2.103306 -0.189307 3 1 0 0.820656 -1.267251 1.320632 4 6 0 1.422949 0.022634 -0.275942 5 1 0 1.840637 0.017576 -1.267066 6 1 0 1.266117 2.153893 -0.206480 7 1 0 0.799006 1.286329 1.301528 8 6 0 0.963671 1.223136 0.244867 9 1 0 -1.270865 -2.145737 0.189848 10 6 0 -0.962964 -1.221047 -0.266759 11 1 0 -0.811336 -1.290756 -1.329376 12 6 0 -1.410753 -0.023463 0.280343 13 1 0 -1.772628 -0.038074 1.293589 14 6 0 -1.010628 1.190777 -0.249650 15 1 0 -1.336926 2.099460 0.223499 16 1 0 -0.883683 1.274222 -1.312760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893075 3.9996031 2.4581885 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 231.3937477829 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) = -231.619072467 A.U. after 12 cycles Convg = 0.4854D-08 -V/T = 2.0018 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 -0.002048862 0.002293052 0.000055924 2 1 0.000601107 -0.000034014 -0.000052852 3 1 -0.001348653 -0.001182694 -0.000241492 4 6 0.001544848 0.001290056 0.001436907 5 1 -0.000235021 0.000778358 0.000056496 6 1 0.000971356 -0.000119063 0.001571974 7 1 0.001272029 0.000081121 -0.002217366 8 6 -0.000614041 -0.000329821 -0.000747447 9 1 -0.000249473 -0.000292896 0.000176644 10 6 0.000326738 -0.001637078 -0.000132337 11 1 0.000516085 -0.000036980 -0.001228833 12 6 0.002406233 -0.000832403 0.002220441 13 1 0.000098366 0.000887035 0.000214683 14 6 -0.002522406 0.000508451 -0.000572419 15 1 -0.000199696 0.000072468 -0.000496924 16 1 -0.000518610 -0.001445591 -0.000043398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522406 RMS 0.001094619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003226314 RMS 0.000881465 Search for a saddle point. Step number 23 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.07443 0.00491 0.00753 0.01270 0.01551 Eigenvalues --- 0.01635 0.01692 0.01913 0.02071 0.02579 Eigenvalues --- 0.02600 0.02728 0.03378 0.03916 0.04687 Eigenvalues --- 0.04801 0.08197 0.09716 0.10466 0.10527 Eigenvalues --- 0.10869 0.11144 0.11242 0.12113 0.13468 Eigenvalues --- 0.14230 0.16229 0.16833 0.28934 0.34445 Eigenvalues --- 0.34921 0.35069 0.36059 0.37685 0.37808 Eigenvalues --- 0.38834 0.39237 0.39642 0.39710 0.41957 Eigenvalues --- 0.44214 0.501011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D15 1 0.36463 -0.35613 0.22303 0.20612 0.20201 D7 D5 D1 D9 R13 1 0.19687 0.17872 0.17782 0.16916 -0.16801 RFO step: Lambda0=2.322058786D-06 Lambda=-6.57042103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02735801 RMS(Int)= 0.00050431 Iteration 2 RMS(Cart)= 0.00043915 RMS(Int)= 0.00014789 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 0.00023 0.00000 0.00110 0.00096 2.03451 R2 2.03180 -0.00111 0.00000 -0.00320 -0.00313 2.02868 R3 2.63242 -0.00223 0.00000 -0.00954 -0.00958 2.62284 R4 4.65582 -0.00006 0.00000 -0.01149 -0.01143 4.64440 R5 3.84029 -0.00055 0.00000 -0.01581 -0.01567 3.82462 R6 4.55985 -0.00063 0.00000 -0.04337 -0.04348 4.51637 R7 5.05865 -0.00043 0.00000 0.02194 0.02209 5.08075 R8 5.99624 0.00057 0.00000 0.10665 0.10604 6.10228 R9 4.66848 -0.00043 0.00000 -0.03194 -0.03171 4.63677 R10 4.51294 0.00015 0.00000 0.03571 0.03549 4.54843 R11 5.21249 -0.00012 0.00000 0.08645 0.08661 5.29911 R12 2.03250 0.00049 0.00000 0.00113 0.00120 2.03370 R13 2.62079 0.00104 0.00000 0.00612 0.00625 2.62704 R14 5.08453 -0.00058 0.00000 -0.02399 -0.02403 5.06049 R15 5.28676 -0.00054 0.00000 -0.03729 -0.03733 5.24943 R16 5.45782 -0.00033 0.00000 -0.00369 -0.00353 5.45430 R17 5.10140 0.00018 0.00000 -0.03506 -0.03497 5.06643 R18 5.33225 -0.00044 0.00000 -0.09174 -0.09195 5.24030 R19 6.13543 -0.00066 0.00000 -0.07867 -0.07878 6.05665 R20 2.03661 -0.00135 0.00000 -0.00601 -0.00590 2.03071 R21 4.67226 -0.00042 0.00000 -0.02355 -0.02373 4.64852 R22 2.02443 0.00187 0.00000 0.00891 0.00897 2.03339 R23 5.22379 0.00068 0.00000 0.04612 0.04611 5.26990 R24 4.50772 0.00047 0.00000 0.02903 0.02893 4.53665 R25 5.06826 0.00009 0.00000 0.00142 0.00151 5.06977 R26 3.84663 -0.00008 0.00000 -0.01954 -0.01931 3.82732 R27 4.65239 0.00023 0.00000 0.01069 0.01081 4.66321 R28 4.56733 -0.00014 0.00000 -0.04744 -0.04740 4.51992 R29 2.03384 -0.00014 0.00000 -0.00104 -0.00107 2.03277 R30 2.03267 -0.00062 0.00000 -0.00206 -0.00199 2.03068 R31 2.62804 -0.00071 0.00000 -0.00346 -0.00327 2.62477 R32 2.03340 -0.00023 0.00000 0.00002 0.00040 2.03379 R33 2.61532 0.00323 0.00000 0.01472 0.01469 2.63002 R34 2.03183 0.00037 0.00000 0.00318 0.00310 2.03493 R35 2.02939 0.00054 0.00000 0.00047 0.00051 2.02990 A1 1.98817 0.00017 0.00000 -0.00192 -0.00193 1.98624 A2 2.06989 0.00101 0.00000 0.01109 0.01122 2.08111 A3 2.08722 -0.00198 0.00000 -0.01845 -0.01863 2.06859 A4 2.06098 -0.00004 0.00000 0.00346 0.00343 2.06441 A5 2.10273 0.00005 0.00000 0.00217 0.00216 2.10489 A6 2.07000 0.00001 0.00000 -0.00792 -0.00790 2.06210 A7 2.09137 -0.00213 0.00000 -0.02349 -0.02357 2.06780 A8 2.06278 0.00228 0.00000 0.01967 0.01966 2.08243 A9 1.98807 0.00005 0.00000 -0.00078 -0.00075 1.98732 A10 1.98642 0.00015 0.00000 0.00060 0.00059 1.98701 A11 2.07241 0.00083 0.00000 0.00208 0.00211 2.07452 A12 2.08270 -0.00139 0.00000 -0.00606 -0.00611 2.07658 A13 2.05674 -0.00022 0.00000 0.00870 0.00889 2.06562 A14 2.10806 -0.00001 0.00000 -0.00500 -0.00522 2.10284 A15 2.05981 0.00034 0.00000 0.00538 0.00512 2.06493 A16 2.07742 0.00013 0.00000 0.00233 0.00235 2.07977 A17 2.07310 0.00101 0.00000 0.00050 0.00054 2.07364 A18 1.98869 -0.00046 0.00000 -0.00462 -0.00469 1.98400 D1 0.29523 0.00055 0.00000 0.00062 0.00047 0.29570 D2 3.09957 0.00060 0.00000 -0.00845 -0.00862 3.09095 D3 2.86413 -0.00091 0.00000 -0.01742 -0.01743 2.84671 D4 -0.61471 -0.00086 0.00000 -0.02649 -0.02652 -0.64123 D5 -3.09678 -0.00033 0.00000 -0.00565 -0.00578 -3.10257 D6 0.62333 -0.00075 0.00000 0.00293 0.00300 0.62634 D7 -0.29416 -0.00029 0.00000 -0.01259 -0.01272 -0.30687 D8 -2.85723 -0.00071 0.00000 -0.00402 -0.00393 -2.86116 D9 0.33599 -0.00024 0.00000 -0.04500 -0.04514 0.29086 D10 3.10950 0.00016 0.00000 -0.01637 -0.01633 3.09317 D11 2.89733 -0.00095 0.00000 -0.05105 -0.05124 2.84609 D12 -0.61235 -0.00054 0.00000 -0.02242 -0.02244 -0.63478 D13 -3.09214 0.00009 0.00000 -0.01219 -0.01219 -3.10433 D14 0.63325 -0.00099 0.00000 -0.00739 -0.00735 0.62590 D15 -0.31925 0.00038 0.00000 0.01717 0.01738 -0.30188 D16 -2.87705 -0.00070 0.00000 0.02197 0.02221 -2.85484 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.114938 0.001800 NO RMS Displacement 0.027414 0.001200 NO Predicted change in Energy=-3.457760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112772 -0.044820 0.115683 2 1 0 -0.092891 -0.291011 1.163583 3 1 0 0.843075 -0.124889 -0.366408 4 6 0 -1.253632 -0.322458 -0.624421 5 1 0 -2.170931 -0.513452 -0.095021 6 1 0 -2.245689 -0.160795 -2.495671 7 1 0 -0.450866 -0.019481 -2.578628 8 6 0 -1.332748 0.037817 -1.964762 9 1 0 0.741551 2.167930 0.759267 10 6 0 -0.172705 1.975168 0.226256 11 1 0 -1.053133 2.029563 0.839958 12 6 0 -0.260102 2.343563 -1.110112 13 1 0 0.651061 2.553473 -1.643036 14 6 0 -1.405416 2.058449 -1.847620 15 1 0 -1.436894 2.322651 -2.891070 16 1 0 -2.361286 2.110910 -1.360363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076614 0.000000 3 H 1.073530 1.801250 0.000000 4 C 1.387947 2.131962 2.121741 0.000000 5 H 2.121328 2.439634 3.051043 1.076188 0.000000 6 H 3.373716 4.247544 3.751735 2.124121 2.427566 7 H 2.715559 3.769087 2.565017 2.134281 3.061199 8 C 2.413177 3.381111 2.704703 1.390170 2.121882 9 H 2.457708 2.627956 2.556261 3.478129 4.049959 10 C 2.023900 2.453675 2.406927 2.677898 3.207703 11 H 2.389962 2.532165 3.113292 2.777878 2.930970 12 C 2.688615 3.484053 2.804166 2.886289 3.583883 13 H 3.229188 4.064684 2.973259 3.596722 4.445899 14 C 3.154240 4.038567 3.466506 2.681040 3.205042 15 H 4.049541 5.007772 4.190779 3.488250 4.049714 16 H 3.446984 4.157540 4.031709 2.773047 2.919692 6 7 8 9 10 6 H 0.000000 7 H 1.802288 0.000000 8 C 1.074603 1.076025 0.000000 9 H 4.994115 4.165113 4.032423 0.000000 10 C 4.033421 3.453024 3.146361 1.075696 0.000000 11 H 4.164886 4.030885 3.451332 1.801818 1.074590 12 C 3.483409 2.788710 2.682808 2.128082 1.388968 13 H 4.060221 2.951214 3.219865 2.434726 2.123035 14 C 2.459893 2.400694 2.025329 3.378952 2.414016 15 H 2.641589 2.560362 2.467663 4.253765 3.381810 16 H 2.542229 3.110055 2.391841 3.758149 2.706598 11 12 13 14 15 11 H 0.000000 12 C 2.128443 0.000000 13 H 3.056799 1.076238 0.000000 14 C 2.710722 1.391744 2.125088 0.000000 15 H 3.762146 2.134733 2.443444 1.076838 0.000000 16 H 2.561112 2.128786 3.057777 1.074179 1.800666 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 -1.022294 1.174559 0.253345 2 1 0 -1.366563 2.083390 -0.209908 3 1 0 -0.889559 1.253105 1.315738 4 6 0 -1.413081 -0.047002 -0.277193 5 1 0 -1.809778 -0.065040 -1.277436 6 1 0 -1.233216 -2.162046 -0.198909 7 1 0 -0.781504 -1.309623 1.323449 8 6 0 -0.937370 -1.237110 0.261245 9 1 0 1.226506 2.165145 0.208976 10 6 0 0.936385 1.237728 -0.252379 11 1 0 0.777937 1.310849 -1.312705 12 6 0 1.418246 0.046762 0.275488 13 1 0 1.832800 0.058613 1.268611 14 6 0 1.019111 -1.174863 -0.258624 15 1 0 1.378614 -2.085853 0.189074 16 1 0 0.858785 -1.248980 -1.318182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888913 4.0144021 2.4625758 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 231.5017263116 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) = -231.619214502 A.U. after 14 cycles Convg = 0.4096D-08 -V/T = 2.0018 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 0.000399635 -0.000144947 0.000477619 2 1 -0.000244000 -0.000490759 -0.000636953 3 1 0.000911795 0.001543443 0.000029553 4 6 -0.000459714 -0.000155847 -0.000700462 5 1 0.000040924 0.000773199 -0.000157589 6 1 -0.000669903 -0.000018782 -0.001222778 7 1 -0.000851420 0.000247392 0.001311456 8 6 0.000567311 0.000138299 0.000406635 9 1 0.000032333 0.000399951 0.000357251 10 6 0.000282040 -0.000027670 0.000228511 11 1 0.000220682 -0.000272679 -0.000278044 12 6 -0.001593739 -0.000417117 -0.001418605 13 1 -0.000217621 -0.001090558 0.000049079 14 6 0.001150678 -0.000143874 0.000869169 15 1 0.000435961 -0.000271747 0.000586289 16 1 -0.000004962 -0.000068304 0.000098870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593739 RMS 0.000644626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001782754 RMS 0.000534919 Search for a saddle point. Step number 24 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.07424 0.00675 0.00816 0.01346 0.01557 Eigenvalues --- 0.01672 0.01694 0.01929 0.02074 0.02579 Eigenvalues --- 0.02635 0.02743 0.03375 0.03920 0.04696 Eigenvalues --- 0.04803 0.08369 0.09710 0.10468 0.10523 Eigenvalues --- 0.10981 0.11142 0.11296 0.12162 0.13549 Eigenvalues --- 0.14284 0.16220 0.16819 0.29101 0.34576 Eigenvalues --- 0.34909 0.35082 0.36128 0.37734 0.37873 Eigenvalues --- 0.38820 0.39233 0.39662 0.39722 0.41995 Eigenvalues --- 0.44209 0.500781000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D15 D2 1 0.36338 -0.35757 0.22276 0.20543 0.20195 D7 D5 D1 R13 R4 1 0.19627 0.17705 0.17232 -0.16715 -0.16568 RFO step: Lambda0=1.249926935D-06 Lambda=-2.17010571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01151373 RMS(Int)= 0.00009429 Iteration 2 RMS(Cart)= 0.00007971 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03451 -0.00069 0.00000 -0.00109 -0.00111 2.03340 R2 2.02868 0.00105 0.00000 0.00120 0.00120 2.02988 R3 2.62284 0.00108 0.00000 0.00240 0.00240 2.62524 R4 4.64440 0.00008 0.00000 -0.00179 -0.00176 4.64263 R5 3.82462 0.00007 0.00000 -0.00700 -0.00698 3.81764 R6 4.51637 0.00012 0.00000 0.00482 0.00479 4.52117 R7 5.08075 -0.00003 0.00000 -0.02382 -0.02379 5.05696 R8 6.10228 -0.00061 0.00000 -0.05874 -0.05884 6.04344 R9 4.63677 0.00031 0.00000 0.00627 0.00630 4.64307 R10 4.54843 -0.00056 0.00000 -0.02798 -0.02801 4.52042 R11 5.29911 -0.00018 0.00000 -0.05341 -0.05338 5.24573 R12 2.03370 -0.00011 0.00000 -0.00060 -0.00060 2.03310 R13 2.62704 -0.00036 0.00000 -0.00162 -0.00160 2.62544 R14 5.06049 0.00029 0.00000 -0.00202 -0.00203 5.05847 R15 5.24943 0.00004 0.00000 -0.00110 -0.00112 5.24831 R16 5.45430 -0.00020 0.00000 -0.01437 -0.01434 5.43996 R17 5.06643 -0.00040 0.00000 -0.00744 -0.00743 5.05900 R18 5.24030 -0.00006 0.00000 0.00795 0.00793 5.24823 R19 6.05665 -0.00023 0.00000 -0.00927 -0.00927 6.04738 R20 2.03071 0.00102 0.00000 0.00245 0.00246 2.03316 R21 4.64852 0.00027 0.00000 -0.00479 -0.00480 4.64372 R22 2.03339 -0.00121 0.00000 -0.00314 -0.00313 2.03026 R23 5.26990 -0.00049 0.00000 -0.02320 -0.02322 5.24668 R24 4.53665 -0.00019 0.00000 -0.01610 -0.01609 4.52056 R25 5.06977 -0.00014 0.00000 -0.01194 -0.01193 5.05785 R26 3.82732 0.00008 0.00000 -0.00880 -0.00878 3.81854 R27 4.66321 -0.00034 0.00000 -0.01873 -0.01873 4.64448 R28 4.51992 -0.00009 0.00000 0.00122 0.00123 4.52115 R29 2.03277 0.00023 0.00000 0.00061 0.00059 2.03336 R30 2.03068 -0.00043 0.00000 -0.00064 -0.00062 2.03006 R31 2.62477 0.00045 0.00000 0.00033 0.00036 2.62513 R32 2.03379 -0.00004 0.00000 -0.00082 -0.00076 2.03304 R33 2.63002 -0.00178 0.00000 -0.00451 -0.00450 2.62551 R34 2.03493 -0.00045 0.00000 -0.00165 -0.00166 2.03327 R35 2.02990 0.00011 0.00000 0.00019 0.00020 2.03010 A1 1.98624 -0.00016 0.00000 0.00033 0.00033 1.98657 A2 2.08111 -0.00087 0.00000 -0.00398 -0.00397 2.07714 A3 2.06859 0.00136 0.00000 0.00578 0.00576 2.07436 A4 2.06441 -0.00013 0.00000 -0.00151 -0.00153 2.06288 A5 2.10489 0.00007 0.00000 -0.00188 -0.00188 2.10301 A6 2.06210 0.00000 0.00000 0.00085 0.00083 2.06293 A7 2.06780 0.00144 0.00000 0.00911 0.00910 2.07690 A8 2.08243 -0.00116 0.00000 -0.00735 -0.00734 2.07509 A9 1.98732 -0.00025 0.00000 -0.00083 -0.00083 1.98649 A10 1.98701 -0.00010 0.00000 -0.00034 -0.00035 1.98666 A11 2.07452 0.00021 0.00000 0.00251 0.00252 2.07704 A12 2.07658 -0.00006 0.00000 -0.00183 -0.00185 2.07474 A13 2.06562 0.00011 0.00000 -0.00305 -0.00303 2.06259 A14 2.10284 0.00009 0.00000 0.00060 0.00054 2.10338 A15 2.06493 -0.00027 0.00000 -0.00207 -0.00214 2.06279 A16 2.07977 -0.00061 0.00000 -0.00264 -0.00264 2.07713 A17 2.07364 0.00012 0.00000 0.00113 0.00114 2.07477 A18 1.98400 0.00033 0.00000 0.00249 0.00248 1.98648 D1 0.29570 0.00029 0.00000 0.02005 0.02003 0.31573 D2 3.09095 0.00010 0.00000 0.01199 0.01198 3.10293 D3 2.84671 0.00085 0.00000 0.02404 0.02404 2.87074 D4 -0.64123 0.00066 0.00000 0.01598 0.01599 -0.62524 D5 -3.10257 0.00026 0.00000 0.00015 0.00015 -3.10242 D6 0.62634 0.00028 0.00000 -0.00132 -0.00131 0.62503 D7 -0.30687 0.00005 0.00000 -0.00835 -0.00836 -0.31523 D8 -2.86116 0.00006 0.00000 -0.00982 -0.00981 -2.87097 D9 0.29086 0.00044 0.00000 0.02514 0.02510 0.31596 D10 3.09317 0.00019 0.00000 0.00980 0.00979 3.10297 D11 2.84609 0.00052 0.00000 0.02564 0.02559 2.87168 D12 -0.63478 0.00027 0.00000 0.01030 0.01028 -0.62450 D13 -3.10433 0.00002 0.00000 0.00079 0.00077 -3.10355 D14 0.62590 0.00020 0.00000 -0.00183 -0.00183 0.62407 D15 -0.30188 -0.00016 0.00000 -0.01473 -0.01471 -0.31659 D16 -2.85484 0.00003 0.00000 -0.01734 -0.01731 -2.87215 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.058979 0.001800 NO RMS Displacement 0.011504 0.001200 NO Predicted change in Energy=-1.093336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109282 -0.040383 0.111010 2 1 0 -0.083722 -0.298980 1.155190 3 1 0 0.847081 -0.100462 -0.374369 4 6 0 -1.253426 -0.321785 -0.624976 5 1 0 -2.168307 -0.508861 -0.090658 6 1 0 -2.248350 -0.156694 -2.501119 7 1 0 -0.453873 -0.014717 -2.572628 8 6 0 -1.337308 0.040157 -1.963697 9 1 0 0.734086 2.171766 0.767422 10 6 0 -0.177027 1.975191 0.229812 11 1 0 -1.060598 2.030878 0.838281 12 6 0 -0.260586 2.336597 -1.108906 13 1 0 0.654629 2.522262 -1.643073 14 6 0 -1.404951 2.056231 -1.845212 15 1 0 -1.430124 2.315074 -2.889271 16 1 0 -2.361617 2.116346 -1.360170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 H 1.074167 1.801487 0.000000 4 C 1.389218 2.130192 2.126951 0.000000 5 H 2.121255 2.437556 3.056117 1.075872 0.000000 6 H 3.378218 4.251406 3.756052 2.130033 2.437366 7 H 2.705793 3.756920 2.555813 2.127657 3.056737 8 C 2.412249 3.378453 2.705050 1.389321 2.121381 9 H 2.456777 2.631304 2.545481 3.479479 4.043012 10 C 2.020208 2.457007 2.392105 2.676826 3.199752 11 H 2.392498 2.546165 3.106826 2.777288 2.922366 12 C 2.676028 3.479034 2.775919 2.878700 3.573914 13 H 3.198049 4.041639 2.919816 3.572926 4.423423 14 C 3.146642 4.036716 3.447659 2.677106 3.200136 15 H 4.036643 5.000374 4.164758 3.480126 4.043731 16 H 3.448023 4.165289 4.022659 2.777243 2.922455 6 7 8 9 10 6 H 0.000000 7 H 1.801504 0.000000 8 C 1.075904 1.074368 0.000000 9 H 5.000001 4.165080 4.036514 0.000000 10 C 4.036496 3.448195 3.146758 1.076008 0.000000 11 H 4.165072 4.023292 3.448277 1.801600 1.074260 12 C 3.479362 2.776422 2.676496 2.130059 1.389159 13 H 4.042318 2.920464 3.198665 2.437139 2.120999 14 C 2.457351 2.392177 2.020685 3.378563 2.412486 15 H 2.632450 2.545830 2.457752 4.251559 3.378528 16 H 2.545841 3.106601 2.392491 3.756740 2.705624 11 12 13 14 15 11 H 0.000000 12 C 2.127210 0.000000 13 H 3.056236 1.075837 0.000000 14 C 2.705615 1.389360 2.121300 0.000000 15 H 3.756589 2.130254 2.437649 1.075962 0.000000 16 H 2.556001 2.127433 3.056556 1.074285 1.801478 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 0.976229 -1.206501 0.256734 2 1 0 1.299654 -2.126411 -0.198237 3 1 0 0.822032 -1.277805 1.317381 4 6 0 1.412537 -0.000696 -0.277680 5 1 0 1.804681 -0.000991 -1.279539 6 1 0 1.301849 2.124994 -0.198752 7 1 0 0.823068 1.278008 1.317428 8 6 0 0.977620 1.205747 0.256693 9 1 0 -1.301556 -2.125232 0.198580 10 6 0 -0.977598 -1.205777 -0.256884 11 1 0 -0.823851 -1.277544 -1.317660 12 6 0 -1.412049 0.000481 0.277864 13 1 0 -1.802863 0.000427 1.280206 14 6 0 -0.976738 1.206708 -0.256778 15 1 0 -1.300468 2.126326 0.198409 16 1 0 -0.822545 1.278456 -1.317515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905510 4.0341239 2.4718482 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 231.7631021935 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) = -231.619322228 A.U. after 12 cycles Convg = 0.6723D-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 0.000014227 -0.000031722 0.000085407 2 1 0.000000347 0.000004954 -0.000025915 3 1 0.000071623 0.000011541 0.000006182 4 6 -0.000065364 0.000019499 -0.000090388 5 1 0.000007500 0.000011027 -0.000023356 6 1 -0.000051015 -0.000009193 -0.000048693 7 1 -0.000071513 -0.000022529 0.000080604 8 6 0.000068120 -0.000014761 0.000018936 9 1 -0.000018703 0.000001085 0.000000331 10 6 -0.000000482 -0.000082917 0.000059591 11 1 0.000018114 -0.000006392 0.000001686 12 6 -0.000107486 0.000092986 -0.000158382 13 1 -0.000003715 0.000040658 -0.000023642 14 6 0.000085703 0.000013101 0.000150853 15 1 0.000016886 -0.000041953 -0.000028112 16 1 0.000035758 0.000014616 -0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158382 RMS 0.000054720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139193 RMS 0.000034418 Search for a saddle point. Step number 25 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.07466 0.00726 0.00774 0.01317 0.01540 Eigenvalues --- 0.01582 0.01716 0.01855 0.02133 0.02570 Eigenvalues --- 0.02610 0.02909 0.03411 0.03913 0.04671 Eigenvalues --- 0.04769 0.08643 0.09708 0.10493 0.10535 Eigenvalues --- 0.11022 0.11212 0.11344 0.12160 0.13592 Eigenvalues --- 0.14410 0.16255 0.16836 0.29533 0.34726 Eigenvalues --- 0.35046 0.35121 0.36239 0.37830 0.37914 Eigenvalues --- 0.38836 0.39217 0.39708 0.39741 0.42085 Eigenvalues --- 0.44230 0.501711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D7 1 0.36566 -0.36193 0.20793 0.19881 0.19256 D15 D5 R4 D1 R13 1 0.18513 0.18197 -0.18067 0.17856 -0.16731 RFO step: Lambda0=6.412851444D-08 Lambda=-5.99059723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058117 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03332 R2 2.02988 0.00005 0.00000 0.00020 0.00020 2.03008 R3 2.62524 0.00008 0.00000 0.00008 0.00008 2.62533 R4 4.64263 -0.00001 0.00000 0.00072 0.00072 4.64335 R5 3.81764 -0.00001 0.00000 0.00046 0.00046 3.81810 R6 4.52117 0.00000 0.00000 -0.00054 -0.00054 4.52062 R7 5.05696 0.00003 0.00000 0.00158 0.00158 5.05854 R8 6.04344 0.00003 0.00000 0.00324 0.00324 6.04668 R9 4.64307 -0.00001 0.00000 0.00006 0.00006 4.64313 R10 4.52042 0.00000 0.00000 0.00033 0.00033 4.52076 R11 5.24573 0.00003 0.00000 0.00235 0.00235 5.24808 R12 2.03310 -0.00001 0.00000 0.00000 0.00000 2.03310 R13 2.62544 -0.00007 0.00000 -0.00004 -0.00004 2.62539 R14 5.05847 0.00001 0.00000 -0.00023 -0.00023 5.05824 R15 5.24831 0.00000 0.00000 -0.00094 -0.00094 5.24737 R16 5.43996 0.00002 0.00000 0.00052 0.00052 5.44048 R17 5.05900 -0.00003 0.00000 -0.00081 -0.00081 5.05819 R18 5.24823 -0.00002 0.00000 -0.00128 -0.00128 5.24695 R19 6.04738 -0.00001 0.00000 -0.00137 -0.00137 6.04601 R20 2.03316 0.00005 0.00000 0.00016 0.00016 2.03333 R21 4.64372 0.00003 0.00000 -0.00028 -0.00028 4.64344 R22 2.03026 -0.00010 0.00000 -0.00024 -0.00024 2.03002 R23 5.24668 -0.00001 0.00000 0.00076 0.00076 5.24744 R24 4.52056 -0.00001 0.00000 0.00015 0.00015 4.52071 R25 5.05785 0.00001 0.00000 0.00051 0.00051 5.05835 R26 3.81854 0.00002 0.00000 -0.00054 -0.00054 3.81800 R27 4.64448 -0.00002 0.00000 -0.00095 -0.00095 4.64353 R28 4.52115 0.00000 0.00000 -0.00084 -0.00084 4.52031 R29 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R30 2.03006 -0.00001 0.00000 -0.00009 -0.00009 2.02996 R31 2.62513 0.00007 0.00000 0.00022 0.00022 2.62535 R32 2.03304 0.00000 0.00000 0.00004 0.00004 2.03308 R33 2.62551 -0.00014 0.00000 -0.00015 -0.00015 2.62536 R34 2.03327 0.00003 0.00000 0.00004 0.00004 2.03332 R35 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03005 A1 1.98657 -0.00002 0.00000 -0.00009 -0.00009 1.98648 A2 2.07714 -0.00002 0.00000 -0.00017 -0.00018 2.07697 A3 2.07436 0.00005 0.00000 0.00064 0.00064 2.07500 A4 2.06288 0.00000 0.00000 -0.00013 -0.00013 2.06275 A5 2.10301 0.00000 0.00000 0.00019 0.00019 2.10320 A6 2.06293 -0.00001 0.00000 -0.00006 -0.00006 2.06287 A7 2.07690 0.00006 0.00000 0.00030 0.00030 2.07720 A8 2.07509 -0.00007 0.00000 -0.00045 -0.00045 2.07463 A9 1.98649 0.00000 0.00000 -0.00005 -0.00005 1.98644 A10 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98652 A11 2.07704 0.00000 0.00000 0.00008 0.00008 2.07713 A12 2.07474 0.00002 0.00000 -0.00007 -0.00007 2.07467 A13 2.06259 0.00001 0.00000 0.00029 0.00029 2.06288 A14 2.10338 -0.00002 0.00000 -0.00023 -0.00023 2.10315 A15 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 A16 2.07713 0.00000 0.00000 -0.00012 -0.00012 2.07701 A17 2.07477 -0.00002 0.00000 0.00001 0.00001 2.07479 A18 1.98648 0.00001 0.00000 0.00005 0.00005 1.98654 D1 0.31573 0.00001 0.00000 -0.00047 -0.00047 0.31526 D2 3.10293 0.00000 0.00000 -0.00046 -0.00046 3.10247 D3 2.87074 0.00003 0.00000 0.00019 0.00019 2.87093 D4 -0.62524 0.00003 0.00000 0.00020 0.00020 -0.62505 D5 -3.10242 0.00002 0.00000 -0.00055 -0.00055 -3.10297 D6 0.62503 0.00003 0.00000 -0.00017 -0.00017 0.62486 D7 -0.31523 0.00002 0.00000 -0.00056 -0.00056 -0.31579 D8 -2.87097 0.00003 0.00000 -0.00018 -0.00018 -2.87115 D9 0.31596 0.00002 0.00000 -0.00051 -0.00051 0.31545 D10 3.10297 0.00001 0.00000 -0.00034 -0.00034 3.10263 D11 2.87168 0.00001 0.00000 -0.00079 -0.00079 2.87088 D12 -0.62450 0.00000 0.00000 -0.00063 -0.00063 -0.62513 D13 -3.10355 0.00003 0.00000 0.00071 0.00071 -3.10284 D14 0.62407 0.00004 0.00000 0.00079 0.00079 0.62487 D15 -0.31659 0.00003 0.00000 0.00094 0.00094 -0.31565 D16 -2.87215 0.00003 0.00000 0.00102 0.00102 -2.87113 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-2.674559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109301 -0.040788 0.111063 2 1 0 -0.084309 -0.299067 1.155292 3 1 0 0.847469 -0.101000 -0.373727 4 6 0 -1.253553 -0.321617 -0.625057 5 1 0 -2.168513 -0.508216 -0.090709 6 1 0 -2.248296 -0.156571 -2.501567 7 1 0 -0.453814 -0.015068 -2.572275 8 6 0 -1.337365 0.040256 -1.963777 9 1 0 0.734356 2.171742 0.767243 10 6 0 -0.176724 1.975055 0.229625 11 1 0 -1.060158 2.030387 0.838239 12 6 0 -0.260662 2.337035 -1.109036 13 1 0 0.654222 2.523844 -1.643414 14 6 0 -1.404938 2.056032 -1.845083 15 1 0 -1.430241 2.314683 -2.889211 16 1 0 -2.361550 2.115914 -1.359972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074270 1.801483 0.000000 4 C 1.389262 2.130089 2.127470 0.000000 5 H 2.121215 2.437246 3.056480 1.075871 0.000000 6 H 3.378541 4.251560 3.756934 2.130269 2.437675 7 H 2.705486 3.756587 2.556234 2.127255 3.056396 8 C 2.412400 3.378444 2.705866 1.389299 2.121324 9 H 2.457157 2.631671 2.545578 3.479529 4.042884 10 C 2.020451 2.457037 2.392281 2.676704 3.199449 11 H 2.392211 2.545419 3.106559 2.776789 2.921626 12 C 2.676862 3.479557 2.777165 2.878976 3.573841 13 H 3.199764 4.043144 2.922201 3.573976 4.424038 14 C 3.146718 4.036434 3.448335 2.676676 3.199413 15 H 4.036678 5.000123 4.165471 3.479611 4.042947 16 H 3.447888 4.164674 4.023082 2.776566 2.921361 6 7 8 9 10 6 H 0.000000 7 H 1.801440 0.000000 8 C 1.075990 1.074240 0.000000 9 H 5.000238 4.164885 4.036550 0.000000 10 C 4.036664 3.447900 3.146673 1.076005 0.000000 11 H 4.165185 4.022827 3.448008 1.801472 1.074210 12 C 3.479642 2.776827 2.676764 2.130213 1.389276 13 H 4.042977 2.921747 3.199572 2.437553 2.121300 14 C 2.457201 2.392258 2.020397 3.378493 2.412360 15 H 2.631839 2.545899 2.457248 4.251538 3.378430 16 H 2.545635 3.106480 2.392048 3.756701 2.705573 11 12 13 14 15 11 H 0.000000 12 C 2.127229 0.000000 13 H 3.056337 1.075858 0.000000 14 C 2.705503 1.389279 2.121240 0.000000 15 H 3.756550 2.130127 2.437365 1.075985 0.000000 16 H 2.555987 2.127345 3.056407 1.074255 1.801504 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 -0.977435 1.205926 0.256746 2 1 0 -1.301328 2.125324 -0.198829 3 1 0 -0.823293 1.278131 1.317446 4 6 0 -1.412414 -0.000405 -0.277676 5 1 0 -1.804194 -0.000484 -1.279677 6 1 0 -1.300247 -2.126236 -0.198255 7 1 0 -0.822437 -1.278103 1.317513 8 6 0 -0.976679 -1.206473 0.256820 9 1 0 1.300158 2.126147 0.198613 10 6 0 0.976687 1.206451 -0.256702 11 1 0 0.822466 1.278240 -1.317358 12 6 0 1.412498 0.000367 0.277637 13 1 0 1.804474 0.000374 1.279547 14 6 0 0.977340 -1.205909 -0.256809 15 1 0 1.301533 -2.125390 0.198380 16 1 0 0.822881 -1.277746 -1.317472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905975 4.0338242 2.4716655 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 231.7594726208 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) = -231.619322453 A.U. after 13 cycles Convg = 0.4416D-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 0.000002135 0.000011358 0.000002598 2 1 0.000006222 -0.000007540 0.000004330 3 1 -0.000032781 -0.000001647 -0.000007000 4 6 -0.000004299 -0.000020908 -0.000016297 5 1 0.000009644 0.000003642 -0.000013493 6 1 -0.000009269 0.000005871 0.000013939 7 1 0.000001370 -0.000000971 -0.000004122 8 6 0.000033593 0.000000862 0.000015272 9 1 -0.000007280 0.000000863 -0.000008464 10 6 0.000014796 0.000019822 -0.000022729 11 1 -0.000015236 -0.000003272 0.000017728 12 6 0.000011734 -0.000003304 0.000010083 13 1 -0.000002239 -0.000003030 0.000006925 14 6 -0.000015326 -0.000011858 0.000014515 15 1 -0.000005427 -0.000008257 -0.000007591 16 1 0.000012364 0.000018369 -0.000005692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033593 RMS 0.000012479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029640 RMS 0.000009694 Search for a saddle point. Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.07402 0.00746 0.00827 0.01337 0.01514 Eigenvalues --- 0.01589 0.01707 0.01847 0.02144 0.02370 Eigenvalues --- 0.02603 0.02980 0.03419 0.03907 0.04590 Eigenvalues --- 0.04718 0.08893 0.09708 0.10506 0.10539 Eigenvalues --- 0.11052 0.11213 0.11435 0.12129 0.13657 Eigenvalues --- 0.14415 0.16254 0.16840 0.29626 0.34759 Eigenvalues --- 0.35093 0.35200 0.36288 0.37863 0.37965 Eigenvalues --- 0.38854 0.39206 0.39717 0.39782 0.42091 Eigenvalues --- 0.44234 0.501531000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 D13 D2 D7 1 0.36892 -0.36103 0.20207 0.19187 0.18921 R4 D15 D5 D1 R13 1 -0.18290 0.18017 0.17748 0.17005 -0.16480 RFO step: Lambda0=9.140384283D-11 Lambda=-5.69344799D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015426 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R2 2.03008 -0.00003 0.00000 -0.00008 -0.00008 2.02999 R3 2.62533 -0.00001 0.00000 -0.00001 -0.00001 2.62531 R4 4.64335 0.00000 0.00000 0.00000 0.00000 4.64335 R5 3.81810 0.00001 0.00000 -0.00001 -0.00001 3.81809 R6 4.52062 0.00000 0.00000 0.00001 0.00001 4.52063 R7 5.05854 0.00000 0.00000 -0.00007 -0.00007 5.05847 R8 6.04668 0.00000 0.00000 -0.00024 -0.00024 6.04644 R9 4.64313 0.00001 0.00000 0.00027 0.00027 4.64340 R10 4.52076 0.00001 0.00000 0.00003 0.00003 4.52079 R11 5.24808 -0.00001 0.00000 -0.00038 -0.00038 5.24770 R12 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R13 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62533 R14 5.05824 0.00000 0.00000 0.00005 0.00005 5.05828 R15 5.24737 0.00000 0.00000 0.00004 0.00004 5.24741 R16 5.44048 0.00001 0.00000 0.00011 0.00011 5.44058 R17 5.05819 0.00000 0.00000 0.00004 0.00004 5.05823 R18 5.24695 0.00000 0.00000 0.00038 0.00038 5.24733 R19 6.04601 -0.00001 0.00000 -0.00004 -0.00004 6.04597 R20 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R21 4.64344 0.00000 0.00000 -0.00020 -0.00020 4.64323 R22 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R23 5.24744 0.00000 0.00000 0.00006 0.00006 5.24750 R24 4.52071 0.00000 0.00000 -0.00002 -0.00002 4.52069 R25 5.05835 -0.00001 0.00000 -0.00002 -0.00002 5.05833 R26 3.81800 0.00000 0.00000 -0.00002 -0.00002 3.81798 R27 4.64353 0.00000 0.00000 -0.00027 -0.00027 4.64325 R28 4.52031 0.00001 0.00000 0.00037 0.00037 4.52069 R29 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R30 2.02996 0.00002 0.00000 0.00007 0.00007 2.03003 R31 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R32 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R33 2.62536 0.00000 0.00000 -0.00001 -0.00001 2.62535 R34 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R35 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 A1 1.98648 0.00001 0.00000 0.00005 0.00005 1.98653 A2 2.07697 0.00002 0.00000 0.00014 0.00014 2.07711 A3 2.07500 -0.00003 0.00000 -0.00033 -0.00033 2.07467 A4 2.06275 0.00001 0.00000 0.00010 0.00010 2.06285 A5 2.10320 -0.00001 0.00000 -0.00008 -0.00008 2.10312 A6 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06282 A7 2.07720 -0.00002 0.00000 -0.00016 -0.00016 2.07705 A8 2.07463 0.00001 0.00000 0.00012 0.00012 2.07476 A9 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 A10 1.98652 0.00000 0.00000 -0.00003 -0.00003 1.98649 A11 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A12 2.07467 0.00001 0.00000 0.00010 0.00010 2.07476 A13 2.06288 0.00000 0.00000 -0.00003 -0.00003 2.06285 A14 2.10315 -0.00001 0.00000 -0.00007 -0.00007 2.10308 A15 2.06278 0.00001 0.00000 0.00008 0.00008 2.06286 A16 2.07701 0.00001 0.00000 0.00011 0.00011 2.07711 A17 2.07479 -0.00001 0.00000 -0.00012 -0.00012 2.07467 A18 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 0.31526 0.00001 0.00000 0.00036 0.00036 0.31562 D2 3.10247 0.00000 0.00000 0.00026 0.00026 3.10274 D3 2.87093 0.00000 0.00000 0.00012 0.00012 2.87105 D4 -0.62505 -0.00001 0.00000 0.00002 0.00002 -0.62503 D5 -3.10297 0.00001 0.00000 0.00021 0.00021 -3.10276 D6 0.62486 0.00001 0.00000 0.00011 0.00011 0.62497 D7 -0.31579 0.00000 0.00000 0.00014 0.00014 -0.31564 D8 -2.87115 0.00000 0.00000 0.00005 0.00005 -2.87110 D9 0.31545 0.00000 0.00000 0.00009 0.00009 0.31554 D10 3.10263 0.00000 0.00000 0.00003 0.00003 3.10266 D11 2.87088 0.00001 0.00000 0.00011 0.00011 2.87099 D12 -0.62513 0.00000 0.00000 0.00005 0.00005 -0.62508 D13 -3.10284 0.00001 0.00000 0.00013 0.00013 -3.10271 D14 0.62487 0.00001 0.00000 0.00022 0.00022 0.62509 D15 -0.31565 0.00000 0.00000 0.00005 0.00005 -0.31559 D16 -2.87113 0.00000 0.00000 0.00014 0.00014 -2.87098 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.842208D-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) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1998 -DE/DX = 0.0 ! ! R9 R(2,10) 2.457 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3923 -DE/DX = 0.0 ! ! R11 R(3,12) 2.7772 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,10) 2.6767 -DE/DX = 0.0 ! ! R15 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R16 R(4,12) 2.879 -DE/DX = 0.0 ! ! R17 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R18 R(4,16) 2.7766 -DE/DX = 0.0 ! ! R19 R(5,14) 3.1994 -DE/DX = 0.0 ! ! R20 R(6,8) 1.076 -DE/DX = 0.0 ! ! R21 R(6,14) 2.4572 -DE/DX = 0.0 ! ! R22 R(7,8) 1.0742 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7768 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,12) 2.6768 -DE/DX = 0.0 ! ! R26 R(8,14) 2.0204 -DE/DX = 0.0 ! ! R27 R(8,15) 2.4572 -DE/DX = 0.0 ! ! R28 R(8,16) 2.392 -DE/DX = 0.0 ! ! R29 R(9,10) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R32 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R33 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R34 R(14,15) 1.076 -DE/DX = 0.0 ! ! R35 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8169 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0015 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8886 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1868 -DE/DX = 0.0 ! ! A5 A(1,4,8) 120.5047 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1938 -DE/DX = 0.0 ! ! A7 A(4,8,6) 119.015 -DE/DX = 0.0 ! ! A8 A(4,8,7) 118.8678 -DE/DX = 0.0 ! ! A9 A(6,8,7) 113.8149 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8192 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0105 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8696 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1945 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5018 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1887 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0037 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8766 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0632 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 177.7585 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4923 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -35.8124 -DE/DX = 0.0 ! ! D5 D(1,4,8,6) -177.7872 -DE/DX = 0.0 ! ! D6 D(1,4,8,7) 35.8016 -DE/DX = 0.0 ! ! D7 D(5,4,8,6) -18.0933 -DE/DX = 0.0 ! ! D8 D(5,4,8,7) -164.5045 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.074 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7673 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4895 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8171 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7797 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8021 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.0852 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.5034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109301 -0.040788 0.111063 2 1 0 -0.084309 -0.299067 1.155292 3 1 0 0.847469 -0.101000 -0.373727 4 6 0 -1.253553 -0.321617 -0.625057 5 1 0 -2.168513 -0.508216 -0.090709 6 1 0 -2.248296 -0.156571 -2.501567 7 1 0 -0.453814 -0.015068 -2.572275 8 6 0 -1.337365 0.040256 -1.963777 9 1 0 0.734356 2.171742 0.767243 10 6 0 -0.176724 1.975055 0.229625 11 1 0 -1.060158 2.030387 0.838239 12 6 0 -0.260662 2.337035 -1.109036 13 1 0 0.654222 2.523844 -1.643414 14 6 0 -1.404938 2.056032 -1.845083 15 1 0 -1.430241 2.314683 -2.889211 16 1 0 -2.361550 2.115914 -1.359972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074270 1.801483 0.000000 4 C 1.389262 2.130089 2.127470 0.000000 5 H 2.121215 2.437246 3.056480 1.075871 0.000000 6 H 3.378541 4.251560 3.756934 2.130269 2.437675 7 H 2.705486 3.756587 2.556234 2.127255 3.056396 8 C 2.412400 3.378444 2.705866 1.389299 2.121324 9 H 2.457157 2.631671 2.545578 3.479529 4.042884 10 C 2.020451 2.457037 2.392281 2.676704 3.199449 11 H 2.392211 2.545419 3.106559 2.776789 2.921626 12 C 2.676862 3.479557 2.777165 2.878976 3.573841 13 H 3.199764 4.043144 2.922201 3.573976 4.424038 14 C 3.146718 4.036434 3.448335 2.676676 3.199413 15 H 4.036678 5.000123 4.165471 3.479611 4.042947 16 H 3.447888 4.164674 4.023082 2.776566 2.921361 6 7 8 9 10 6 H 0.000000 7 H 1.801440 0.000000 8 C 1.075990 1.074240 0.000000 9 H 5.000238 4.164885 4.036550 0.000000 10 C 4.036664 3.447900 3.146673 1.076005 0.000000 11 H 4.165185 4.022827 3.448008 1.801472 1.074210 12 C 3.479642 2.776827 2.676764 2.130213 1.389276 13 H 4.042977 2.921747 3.199572 2.437553 2.121300 14 C 2.457201 2.392258 2.020397 3.378493 2.412360 15 H 2.631839 2.545899 2.457248 4.251538 3.378430 16 H 2.545635 3.106480 2.392048 3.756701 2.705573 11 12 13 14 15 11 H 0.000000 12 C 2.127229 0.000000 13 H 3.056337 1.075858 0.000000 14 C 2.705503 1.389279 2.121240 0.000000 15 H 3.756550 2.130127 2.437365 1.075985 0.000000 16 H 2.555987 2.127345 3.056407 1.074255 1.801504 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 -0.977435 1.205926 0.256746 2 1 0 -1.301328 2.125324 -0.198829 3 1 0 -0.823293 1.278131 1.317446 4 6 0 -1.412414 -0.000405 -0.277676 5 1 0 -1.804194 -0.000484 -1.279677 6 1 0 -1.300247 -2.126236 -0.198255 7 1 0 -0.822437 -1.278103 1.317513 8 6 0 -0.976679 -1.206473 0.256820 9 1 0 1.300158 2.126147 0.198613 10 6 0 0.976687 1.206451 -0.256702 11 1 0 0.822466 1.278240 -1.317358 12 6 0 1.412498 0.000367 0.277637 13 1 0 1.804474 0.000374 1.279547 14 6 0 0.977340 -1.205909 -0.256809 15 1 0 1.301533 -2.125390 0.198380 16 1 0 0.822881 -1.277746 -1.317472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905975 4.0338242 2.4716655 ********************************************************************** 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 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12134 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61266 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00060 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373118 0.387640 0.397080 0.438486 -0.042384 0.003384 2 H 0.387640 0.471775 -0.024079 -0.044498 -0.002379 -0.000062 3 H 0.397080 -0.024079 0.474362 -0.049698 0.002273 -0.000042 4 C 0.438486 -0.044498 -0.049698 5.303762 0.407688 -0.044464 5 H -0.042384 -0.002379 0.002273 0.407688 0.468730 -0.002376 6 H 0.003384 -0.000062 -0.000042 -0.044464 -0.002376 0.471744 7 H 0.000555 -0.000042 0.001854 -0.049739 0.002274 -0.024080 8 C -0.112837 0.003386 0.000554 0.438427 -0.042369 0.387640 9 H -0.010546 -0.000292 -0.000563 0.001084 -0.000016 0.000000 10 C 0.093276 -0.010549 -0.020999 -0.055821 0.000218 0.000187 11 H -0.021005 -0.000563 0.000959 -0.006390 0.000398 -0.000011 12 C -0.055793 0.001084 -0.006385 -0.052668 0.000010 0.001083 13 H 0.000218 -0.000016 0.000397 0.000010 0.000004 -0.000016 14 C -0.018443 0.000187 0.000460 -0.055825 0.000216 -0.010550 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.000292 16 H 0.000461 -0.000011 -0.000005 -0.006394 0.000398 -0.000563 7 8 9 10 11 12 1 C 0.000555 -0.112837 -0.010546 0.093276 -0.021005 -0.055793 2 H -0.000042 0.003386 -0.000292 -0.010549 -0.000563 0.001084 3 H 0.001854 0.000554 -0.000563 -0.020999 0.000959 -0.006385 4 C -0.049739 0.438427 0.001084 -0.055821 -0.006390 -0.052668 5 H 0.002274 -0.042369 -0.000016 0.000218 0.000398 0.000010 6 H -0.024080 0.387640 0.000000 0.000187 -0.000011 0.001083 7 H 0.474406 0.397080 -0.000011 0.000461 -0.000005 -0.006386 8 C 0.397080 5.373146 0.000187 -0.018447 0.000460 -0.055813 9 H -0.000011 0.000187 0.471756 0.387641 -0.024078 -0.044474 10 C 0.000461 -0.018447 0.387641 5.373153 0.397091 0.438468 11 H -0.000005 0.000460 -0.024078 0.397091 0.474393 -0.049740 12 C -0.006386 -0.055813 -0.044474 0.438468 -0.049740 5.303749 13 H 0.000398 0.000216 -0.002378 -0.042369 0.002274 0.407689 14 C -0.021002 0.093344 0.003385 -0.112846 0.000554 0.438432 15 H -0.000563 -0.010545 -0.000062 0.003386 -0.000042 -0.044486 16 H 0.000960 -0.021021 -0.000042 0.000557 0.001855 -0.049723 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055825 0.001083 -0.006394 5 H 0.000004 0.000216 -0.000016 0.000398 6 H -0.000016 -0.010550 -0.000292 -0.000563 7 H 0.000398 -0.021002 -0.000563 0.000960 8 C 0.000216 0.093344 -0.010545 -0.021021 9 H -0.002378 0.003385 -0.000062 -0.000042 10 C -0.042369 -0.112846 0.003386 0.000557 11 H 0.002274 0.000554 -0.000042 0.001855 12 C 0.407689 0.438432 -0.044486 -0.049723 13 H 0.468730 -0.042381 -0.002378 0.002274 14 C -0.042381 5.373147 0.387647 0.397082 15 H -0.002378 0.387647 0.471751 -0.024073 16 H 0.002274 0.397082 -0.024073 0.474401 Mulliken atomic charges: 1 1 C -0.433395 2 H 0.218420 3 H 0.223843 4 C -0.225041 5 H 0.207332 6 H 0.218418 7 H 0.223841 8 C -0.433408 9 H 0.218411 10 C -0.433406 11 H 0.223850 12 C -0.225047 13 H 0.207329 14 C -0.433406 15 H 0.218414 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 4 C -0.017709 8 C 0.008851 10 C 0.008855 12 C -0.017718 14 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6416 ZZ= -36.8768 XY= -0.0024 XZ= 2.0258 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3228 ZZ= 2.0876 XY= -0.0024 XZ= 2.0258 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0021 XXZ= 0.0016 XZZ= -0.0010 YZZ= 0.0017 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6337 YYYY= -308.2245 ZZZZ= -86.4973 XXXY= -0.0174 XXXZ= 13.2388 YYYX= -0.0015 YYYZ= 0.0037 ZZZX= 2.6554 ZZZY= 0.0018 XXYY= -111.4796 XXZZ= -73.4624 YYZZ= -68.8264 XXYZ= -0.0005 YYXZ= 4.0255 ZZXY= -0.0016 N-N= 2.317594726208D+02 E-N=-1.001859648479D+03 KE= 2.312265838916D+02 B after Tr= -1.430701 1.903634 -1.638452 Rot= -0.389091 0.652988 0.572706 0.306957 Ang= 225.80 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 H,4,B6,1,A5,2,D4,0 C,4,B7,1,A6,2,D5,0 H,8,B8,4,A7,1,D6,0 C,8,B9,4,A8,1,D7,0 H,10,B10,8,A9,4,D8,0 C,10,B11,8,A10,4,D9,0 H,12,B12,10,A11,8,D10,0 C,12,B13,10,A12,8,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07598671 B2=1.07427009 B3=1.38926229 B4=1.07587115 B5=2.13026913 B6=2.12725466 B7=1.3892986 B8=4.03655011 B9=3.14667277 B10=1.07421023 B11=1.38927601 B12=1.07585752 B13=1.38927915 B14=1.07598521 B15=1.07425523 A1=113.81685587 A2=119.00154262 A3=118.18682904 A4=146.68762655 A5=98.40928811 A6=120.5046974 A7=56.95052346 A8=57.73928479 A9=97.0802615 A10=57.74166199 A11=118.19453261 A12=120.50179146 A13=119.00370982 A14=118.87662869 D1=148.0468138 D2=18.06319374 D3=175.97898591 D4=-167.08173742 D5=177.75849395 D6=-32.19691616 D7=-43.72911725 D8=-60.1945274 D9=-179.99200366 D10=-115.96978349 D11=43.72358124 D12=-177.77968944 D13=35.80213435 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Dec-2009\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Re quired\\0,1\C,-0.1093011737,-0.0407875473,0.1110632106\H,-0.0843094729 ,-0.2990667623,1.1552924274\H,0.8474688724,-0.1010003489,-0.3737271756 \C,-1.2535528677,-0.3216174249,-0.6250565911\H,-2.1685131028,-0.508215 9944,-0.0907088742\H,-2.2482957369,-0.1565711947,-2.5015674293\H,-0.45 38141974,-0.0150682592,-2.5722746176\C,-1.3373650251,0.0402562243,-1.9 637774644\H,0.7343564483,2.1717421184,0.7672433741\C,-0.1767237314,1.9 750550493,0.2296251041\H,-1.0601576346,2.0303868143,0.8382387327\C,-0. 2606616662,2.3370349568,-1.109035721\H,0.6542219356,2.5238442337,-1.64 34135749\C,-1.4049381693,2.0560317412,-1.8450826134\H,-1.4302414554,2. 3146830695,-2.8892106703\H,-2.3615499684,2.1159141545,-1.3599720455\\V ersion=EM64L-G09RevA.02\State=1-A\HF=-231.6193225\RMSD=4.416e-09\RMSF= 1.248e-05\Dipole=0.0000158,-0.000048,0.0000468\Quadrupole=2.0682487,-4 .3802804,2.3120317,0.1515834,0.2440334,-0.3571036\PG=C01 [X(C6H10)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 4.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 19 21:15:05 2009. 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,-0.1093011737,-0.0407875473,0.1110632106 H,0,-0.0843094729,-0.2990667623,1.1552924274 H,0,0.8474688724,-0.1010003489,-0.3737271756 C,0,-1.2535528677,-0.3216174249,-0.6250565911 H,0,-2.1685131028,-0.5082159944,-0.0907088742 H,0,-2.2482957369,-0.1565711947,-2.5015674293 H,0,-0.4538141974,-0.0150682592,-2.5722746176 C,0,-1.3373650251,0.0402562243,-1.9637774644 H,0,0.7343564483,2.1717421184,0.7672433741 C,0,-0.1767237314,1.9750550493,0.2296251041 H,0,-1.0601576346,2.0303868143,0.8382387327 C,0,-0.2606616662,2.3370349568,-1.109035721 H,0,0.6542219356,2.5238442337,-1.6434135749 C,0,-1.4049381693,2.0560317412,-1.8450826134 H,0,-1.4302414554,2.3146830695,-2.8892106703 H,0,-2.3615499684,2.1159141545,-1.3599720455 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) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4572 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0205 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R8 R(1,13) 3.1998 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.457 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.7772 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.6767 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.7768 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.6767 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.7766 calculate D2E/DX2 analytically ! ! R19 R(5,14) 3.1994 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.7768 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.6768 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.0204 calculate D2E/DX2 analytically ! ! R27 R(8,15) 2.4572 calculate D2E/DX2 analytically ! ! R28 R(8,16) 2.392 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R35 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8169 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0015 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8886 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1868 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 120.5047 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1938 calculate D2E/DX2 analytically ! ! A7 A(4,8,6) 119.015 calculate D2E/DX2 analytically ! ! A8 A(4,8,7) 118.8678 calculate D2E/DX2 analytically ! ! A9 A(6,8,7) 113.8149 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8192 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0105 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8696 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1945 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5018 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1887 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0037 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8766 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8202 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0632 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 177.7585 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4923 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -35.8124 calculate D2E/DX2 analytically ! ! D5 D(1,4,8,6) -177.7872 calculate D2E/DX2 analytically ! ! D6 D(1,4,8,7) 35.8016 calculate D2E/DX2 analytically ! ! D7 D(5,4,8,6) -18.0933 calculate D2E/DX2 analytically ! ! D8 D(5,4,8,7) -164.5045 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.074 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7673 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.4895 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.8171 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -177.7797 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 35.8021 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.0852 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.5034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109301 -0.040788 0.111063 2 1 0 -0.084309 -0.299067 1.155292 3 1 0 0.847469 -0.101000 -0.373727 4 6 0 -1.253553 -0.321617 -0.625057 5 1 0 -2.168513 -0.508216 -0.090709 6 1 0 -2.248296 -0.156571 -2.501567 7 1 0 -0.453814 -0.015068 -2.572275 8 6 0 -1.337365 0.040256 -1.963777 9 1 0 0.734356 2.171742 0.767243 10 6 0 -0.176724 1.975055 0.229625 11 1 0 -1.060158 2.030387 0.838239 12 6 0 -0.260662 2.337035 -1.109036 13 1 0 0.654222 2.523844 -1.643414 14 6 0 -1.404938 2.056032 -1.845083 15 1 0 -1.430241 2.314683 -2.889211 16 1 0 -2.361550 2.115914 -1.359972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074270 1.801483 0.000000 4 C 1.389262 2.130089 2.127470 0.000000 5 H 2.121215 2.437246 3.056480 1.075871 0.000000 6 H 3.378541 4.251560 3.756934 2.130269 2.437675 7 H 2.705486 3.756587 2.556234 2.127255 3.056396 8 C 2.412400 3.378444 2.705866 1.389299 2.121324 9 H 2.457157 2.631671 2.545578 3.479529 4.042884 10 C 2.020451 2.457037 2.392281 2.676704 3.199449 11 H 2.392211 2.545419 3.106559 2.776789 2.921626 12 C 2.676862 3.479557 2.777165 2.878976 3.573841 13 H 3.199764 4.043144 2.922201 3.573976 4.424038 14 C 3.146718 4.036434 3.448335 2.676676 3.199413 15 H 4.036678 5.000123 4.165471 3.479611 4.042947 16 H 3.447888 4.164674 4.023082 2.776566 2.921361 6 7 8 9 10 6 H 0.000000 7 H 1.801440 0.000000 8 C 1.075990 1.074240 0.000000 9 H 5.000238 4.164885 4.036550 0.000000 10 C 4.036664 3.447900 3.146673 1.076005 0.000000 11 H 4.165185 4.022827 3.448008 1.801472 1.074210 12 C 3.479642 2.776827 2.676764 2.130213 1.389276 13 H 4.042977 2.921747 3.199572 2.437553 2.121300 14 C 2.457201 2.392258 2.020397 3.378493 2.412360 15 H 2.631839 2.545899 2.457248 4.251538 3.378430 16 H 2.545635 3.106480 2.392048 3.756701 2.705573 11 12 13 14 15 11 H 0.000000 12 C 2.127229 0.000000 13 H 3.056337 1.075858 0.000000 14 C 2.705503 1.389279 2.121240 0.000000 15 H 3.756550 2.130127 2.437365 1.075985 0.000000 16 H 2.555987 2.127345 3.056407 1.074255 1.801504 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 -0.977435 1.205926 0.256746 2 1 0 -1.301328 2.125324 -0.198829 3 1 0 -0.823293 1.278131 1.317446 4 6 0 -1.412414 -0.000405 -0.277676 5 1 0 -1.804194 -0.000484 -1.279677 6 1 0 -1.300247 -2.126236 -0.198255 7 1 0 -0.822437 -1.278103 1.317513 8 6 0 -0.976679 -1.206473 0.256820 9 1 0 1.300158 2.126147 0.198613 10 6 0 0.976687 1.206451 -0.256702 11 1 0 0.822466 1.278240 -1.317358 12 6 0 1.412498 0.000367 0.277637 13 1 0 1.804474 0.000374 1.279547 14 6 0 0.977340 -1.205909 -0.256809 15 1 0 1.301533 -2.125390 0.198380 16 1 0 0.822881 -1.277746 -1.317472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905975 4.0338242 2.4716655 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 231.7594726208 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) = -231.619322453 A.U. after 1 cycles Convg = 0.1840D-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 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-11 9.15D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.28D-12 3.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.44D-14 6.22D-08. Inverted reduced A of dimension 31 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 8.35D-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 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12134 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61266 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00060 2.28240 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373118 0.387640 0.397080 0.438485 -0.042384 0.003384 2 H 0.387640 0.471775 -0.024079 -0.044498 -0.002379 -0.000062 3 H 0.397080 -0.024079 0.474362 -0.049698 0.002273 -0.000042 4 C 0.438485 -0.044498 -0.049698 5.303762 0.407688 -0.044464 5 H -0.042384 -0.002379 0.002273 0.407688 0.468730 -0.002376 6 H 0.003384 -0.000062 -0.000042 -0.044464 -0.002376 0.471744 7 H 0.000555 -0.000042 0.001854 -0.049739 0.002274 -0.024080 8 C -0.112837 0.003386 0.000554 0.438427 -0.042369 0.387640 9 H -0.010546 -0.000292 -0.000563 0.001084 -0.000016 0.000000 10 C 0.093276 -0.010549 -0.020999 -0.055821 0.000218 0.000187 11 H -0.021005 -0.000563 0.000959 -0.006390 0.000398 -0.000011 12 C -0.055793 0.001084 -0.006385 -0.052668 0.000010 0.001083 13 H 0.000218 -0.000016 0.000397 0.000010 0.000004 -0.000016 14 C -0.018443 0.000187 0.000460 -0.055825 0.000216 -0.010550 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.000292 16 H 0.000461 -0.000011 -0.000005 -0.006394 0.000398 -0.000563 7 8 9 10 11 12 1 C 0.000555 -0.112837 -0.010546 0.093276 -0.021005 -0.055793 2 H -0.000042 0.003386 -0.000292 -0.010549 -0.000563 0.001084 3 H 0.001854 0.000554 -0.000563 -0.020999 0.000959 -0.006385 4 C -0.049739 0.438427 0.001084 -0.055821 -0.006390 -0.052668 5 H 0.002274 -0.042369 -0.000016 0.000218 0.000398 0.000010 6 H -0.024080 0.387640 0.000000 0.000187 -0.000011 0.001083 7 H 0.474406 0.397080 -0.000011 0.000461 -0.000005 -0.006386 8 C 0.397080 5.373146 0.000187 -0.018447 0.000460 -0.055813 9 H -0.000011 0.000187 0.471756 0.387641 -0.024078 -0.044474 10 C 0.000461 -0.018447 0.387641 5.373153 0.397091 0.438468 11 H -0.000005 0.000460 -0.024078 0.397091 0.474393 -0.049740 12 C -0.006386 -0.055813 -0.044474 0.438468 -0.049740 5.303749 13 H 0.000398 0.000216 -0.002378 -0.042369 0.002274 0.407689 14 C -0.021002 0.093344 0.003385 -0.112846 0.000554 0.438432 15 H -0.000563 -0.010545 -0.000062 0.003386 -0.000042 -0.044486 16 H 0.000960 -0.021021 -0.000042 0.000557 0.001855 -0.049723 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055825 0.001083 -0.006394 5 H 0.000004 0.000216 -0.000016 0.000398 6 H -0.000016 -0.010550 -0.000292 -0.000563 7 H 0.000398 -0.021002 -0.000563 0.000960 8 C 0.000216 0.093344 -0.010545 -0.021021 9 H -0.002378 0.003385 -0.000062 -0.000042 10 C -0.042369 -0.112846 0.003386 0.000557 11 H 0.002274 0.000554 -0.000042 0.001855 12 C 0.407689 0.438432 -0.044486 -0.049723 13 H 0.468730 -0.042381 -0.002378 0.002274 14 C -0.042381 5.373147 0.387647 0.397082 15 H -0.002378 0.387647 0.471751 -0.024073 16 H 0.002274 0.397082 -0.024073 0.474401 Mulliken atomic charges: 1 1 C -0.433395 2 H 0.218420 3 H 0.223843 4 C -0.225041 5 H 0.207332 6 H 0.218418 7 H 0.223841 8 C -0.433408 9 H 0.218411 10 C -0.433406 11 H 0.223850 12 C -0.225047 13 H 0.207329 14 C -0.433405 15 H 0.218414 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 4 C -0.017709 8 C 0.008851 10 C 0.008855 12 C -0.017718 14 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084196 2 H 0.018023 3 H -0.009701 4 C -0.212451 5 H 0.027443 6 H 0.018033 7 H -0.009734 8 C 0.084184 9 H 0.018033 10 C 0.084212 11 H -0.009729 12 C -0.212473 13 H 0.027446 14 C 0.084222 15 H 0.018023 16 H -0.009728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092518 2 H 0.000000 3 H 0.000000 4 C -0.185008 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.092483 9 H 0.000000 10 C 0.092517 11 H 0.000000 12 C -0.185027 13 H 0.000000 14 C 0.092517 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6416 ZZ= -36.8768 XY= -0.0024 XZ= 2.0258 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3228 ZZ= 2.0876 XY= -0.0024 XZ= 2.0258 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0021 XXZ= 0.0016 XZZ= -0.0010 YZZ= 0.0017 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6337 YYYY= -308.2245 ZZZZ= -86.4973 XXXY= -0.0174 XXXZ= 13.2388 YYYX= -0.0015 YYYZ= 0.0037 ZZZX= 2.6554 ZZZY= 0.0018 XXYY= -111.4796 XXZZ= -73.4624 YYZZ= -68.8264 XXYZ= -0.0005 YYXZ= 4.0255 ZZXY= -0.0016 N-N= 2.317594726208D+02 E-N=-1.001859648565D+03 KE= 2.312265839253D+02 Exact polarizability: 64.161 -0.002 70.941 5.804 0.002 49.764 Approx polarizability: 63.868 -0.002 69.191 7.400 0.003 45.876 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 --- -817.9701 -0.0009 -0.0008 -0.0006 1.2222 2.0364 Low frequencies --- 3.8278 209.5833 396.0118 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0459013 2.5568724 0.4528212 Diagonal vibrational hyperpolarizability: -0.0027359 0.0016310 0.0000951 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9701 209.5833 396.0118 Red. masses -- 9.8852 2.2190 6.7654 Frc consts -- 3.8968 0.0574 0.6251 IR Inten -- 5.8602 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.9126 Depolar (P) -- 0.4099 0.6850 0.3840 Depolar (U) -- 0.5815 0.8130 0.5549 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 -0.03 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 9 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 10 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 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 -- 419.2075 422.0452 497.0780 Red. masses -- 4.3764 1.9981 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0002 6.3575 0.0000 Raman Activ -- 17.2185 0.0004 3.8804 Depolar (P) -- 0.7500 0.7379 0.5424 Depolar (U) -- 0.8571 0.8492 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 -0.26 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 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 9 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 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 -- 528.1160 574.8488 876.2038 Red. masses -- 1.5775 2.6375 1.6021 Frc consts -- 0.2592 0.5135 0.7247 IR Inten -- 1.2934 0.0000 171.1993 Raman Activ -- 0.0000 36.2120 0.0334 Depolar (P) -- 0.5975 0.7495 0.7216 Depolar (U) -- 0.7481 0.8568 0.8383 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 0.34 0.03 -0.10 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.30 0.00 -0.17 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.34 -0.03 -0.10 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 8 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 9 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.38 -0.03 -0.12 10 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.35 0.00 -0.19 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.38 0.03 -0.12 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.04 0.03 10 11 12 A A A Frequencies -- 876.6694 905.2439 909.6677 Red. masses -- 1.3918 1.1816 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.5885 30.2148 0.0000 Raman Activ -- 9.7214 0.0000 0.7406 Depolar (P) -- 0.7223 0.6735 0.7500 Depolar (U) -- 0.8388 0.8049 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 -0.33 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 6 1 -0.33 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 9 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.25 10 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 11 1 -0.13 -0.06 0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 16 1 -0.13 0.06 0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1758 1087.1456 1097.1361 Red. masses -- 1.2973 1.9471 1.2735 Frc consts -- 0.7939 1.3558 0.9032 IR Inten -- 3.4771 0.0000 38.3878 Raman Activ -- 0.0000 36.4183 0.0000 Depolar (P) -- 0.2130 0.1281 0.0803 Depolar (U) -- 0.3512 0.2271 0.1486 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 -0.25 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 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 7 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 8 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 9 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 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 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4314 1135.3301 1137.3230 Red. masses -- 1.0524 1.7024 1.0262 Frc consts -- 0.7604 1.2929 0.7821 IR Inten -- 0.0000 4.3082 2.7772 Raman Activ -- 3.5602 0.0000 0.0000 Depolar (P) -- 0.7500 0.6363 0.6719 Depolar (U) -- 0.8571 0.7777 0.8037 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 -0.02 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.03 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 1 -0.26 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 7 1 0.23 -0.25 -0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 8 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 9 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 1 -0.23 0.25 0.02 0.05 -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 -0.02 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 0.03 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9231 1221.9955 1247.3731 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9848 12.6075 7.7109 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1591 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 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 7 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 9 1 0.40 -0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 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 -- 1267.1662 1367.8280 1391.5210 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2068 2.9403 0.0000 Raman Activ -- 0.0000 0.0000 23.8848 Depolar (P) -- 0.6798 0.2567 0.2108 Depolar (U) -- 0.8094 0.4085 0.3482 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 -0.06 -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 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 9 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 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 -- 1411.8697 1414.3852 1575.2242 Red. masses -- 1.3656 1.9620 1.4006 Frc consts -- 1.6038 2.3125 2.0477 IR Inten -- 0.0000 1.1712 4.9078 Raman Activ -- 26.1158 0.0001 0.0000 Depolar (P) -- 0.7500 0.6509 0.5316 Depolar (U) -- 0.8571 0.7885 0.6942 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 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 9 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 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 -- 1605.9612 1677.7074 1679.4515 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1988 11.5262 Raman Activ -- 18.3120 0.0001 0.0014 Depolar (P) -- 0.7500 0.7465 0.7461 Depolar (U) -- 0.8571 0.8549 0.8546 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 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 7 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 8 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 9 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 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 -- 1680.6982 1731.9693 3299.1717 Red. masses -- 1.2185 2.5161 1.0605 Frc consts -- 2.0279 4.4469 6.8008 IR Inten -- 0.0008 0.0000 18.9931 Raman Activ -- 18.7529 3.3292 0.0390 Depolar (P) -- 0.7470 0.7500 0.7236 Depolar (U) -- 0.8552 0.8571 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.33 0.17 3 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 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 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 7 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 8 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 9 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.11 0.33 0.17 10 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.11 -0.31 0.16 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6769 3303.9515 3306.0396 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7925 6.8399 6.8073 IR Inten -- 0.0156 0.0012 42.1380 Raman Activ -- 48.6354 148.2193 0.0043 Depolar (P) -- 0.7498 0.2716 0.2651 Depolar (U) -- 0.8570 0.4271 0.4191 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 -0.11 0.31 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.32 0.04 0.01 0.23 -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 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 7 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.33 8 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 9 1 -0.10 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.31 -0.16 10 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 11 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7693 3319.3714 3372.4762 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0499 7.0340 7.4692 IR Inten -- 26.5801 0.0192 6.2529 Raman Activ -- 0.2330 320.6183 0.0079 Depolar (P) -- 0.1317 0.1406 0.7288 Depolar (U) -- 0.2328 0.2466 0.8431 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 0.30 -0.14 3 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.24 0.00 0.59 0.20 0.00 0.50 0.00 0.00 0.00 6 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 9 1 0.02 0.07 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.22 0.00 0.56 -0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 0.01 0.01 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 -0.03 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0842 3378.4819 3382.9777 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4891 7.4994 IR Inten -- 0.0043 0.0008 43.2632 Raman Activ -- 123.6923 94.4166 0.0131 Depolar (P) -- 0.6462 0.7447 0.7086 Depolar (U) -- 0.7851 0.8536 0.8294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 2 1 0.11 -0.34 0.16 -0.07 0.21 -0.10 -0.09 0.26 -0.13 3 1 0.07 0.03 0.42 -0.04 -0.02 -0.29 -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 0.03 -0.06 0.00 -0.16 6 1 0.08 0.23 0.11 0.11 0.33 0.16 -0.09 -0.27 -0.13 7 1 0.05 -0.02 0.27 0.07 -0.03 0.43 -0.06 0.03 -0.36 8 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 9 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.03 0.02 0.02 0.05 0.01 0.02 0.04 11 1 -0.05 0.02 -0.26 -0.07 0.03 -0.44 -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 -0.15 -0.01 0.00 -0.03 -0.06 0.00 -0.16 14 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 15 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 393.13863 447.40205 730.17211 X 0.99990 -0.00018 0.01382 Y 0.00018 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59060 4.03382 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.9 (Joules/Mol) 95.77172 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.77 603.15 607.23 715.18 (Kelvin) 759.84 827.08 1260.66 1261.33 1302.44 1308.81 1466.36 1564.16 1578.53 1593.34 1633.48 1636.35 1676.06 1758.18 1794.69 1823.17 1968.00 2002.09 2031.36 2034.98 2266.39 2310.62 2413.84 2416.35 2418.15 2491.91 4746.77 4747.49 4753.64 4756.65 4772.09 4775.83 4852.24 4860.30 4860.88 4867.34 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 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= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814001D-57 -57.089375 -131.453143 Total V=0 0.129330D+14 13.111698 30.190800 Vib (Bot) 0.217094D-69 -69.663353 -160.405798 Vib (Bot) 1 0.947830D+00 -0.023269 -0.053580 Vib (Bot) 2 0.451388D+00 -0.345450 -0.795427 Vib (Bot) 3 0.419114D+00 -0.377668 -0.869612 Vib (Bot) 4 0.415393D+00 -0.381541 -0.878530 Vib (Bot) 5 0.331495D+00 -0.479523 -1.104142 Vib (Bot) 6 0.303360D+00 -0.518041 -1.192834 Vib (Bot) 7 0.266448D+00 -0.574387 -1.322575 Vib (V=0) 0.344921D+01 0.537720 1.238146 Vib (V=0) 1 0.157163D+01 0.196349 0.452111 Vib (V=0) 2 0.117361D+01 0.069524 0.160085 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115004D+01 0.060713 0.139796 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128286D+06 5.108181 11.762021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002139 0.000011366 0.000002600 2 1 0.000006219 -0.000007543 0.000004334 3 1 -0.000032783 -0.000001649 -0.000007002 4 6 -0.000004291 -0.000020913 -0.000016303 5 1 0.000009636 0.000003639 -0.000013487 6 1 -0.000009270 0.000005869 0.000013941 7 1 0.000001369 -0.000000974 -0.000004118 8 6 0.000033595 0.000000874 0.000015262 9 1 -0.000007281 0.000000861 -0.000008462 10 6 0.000014799 0.000019831 -0.000022736 11 1 -0.000015237 -0.000003275 0.000017731 12 6 0.000011739 -0.000003310 0.000010078 13 1 -0.000002245 -0.000003031 0.000006929 14 6 -0.000015324 -0.000011852 0.000014515 15 1 -0.000005429 -0.000008260 -0.000007586 16 1 0.000012364 0.000018368 -0.000005694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033595 RMS 0.000012480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029643 RMS 0.000009694 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 --- -0.04598 0.00788 0.00844 0.01204 0.01320 Eigenvalues --- 0.01547 0.01727 0.01862 0.02619 0.03165 Eigenvalues --- 0.03298 0.03371 0.03373 0.04090 0.04187 Eigenvalues --- 0.04554 0.07690 0.08671 0.11179 0.11602 Eigenvalues --- 0.12416 0.12508 0.12606 0.13466 0.14437 Eigenvalues --- 0.15988 0.18081 0.19385 0.31718 0.32969 Eigenvalues --- 0.34171 0.35579 0.35804 0.36308 0.36620 Eigenvalues --- 0.37522 0.39018 0.39690 0.40098 0.47704 Eigenvalues --- 0.48804 0.509831000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R26 R5 R27 R9 R21 1 0.37417 -0.37417 0.19634 -0.19628 0.18640 R4 D15 D1 D5 D10 1 -0.18638 0.17278 0.17277 0.16381 0.16378 Angle between quadratic step and forces= 63.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016986 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R2 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R3 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R4 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R5 3.81810 0.00001 0.00000 -0.00004 -0.00004 3.81806 R6 4.52062 0.00000 0.00000 0.00008 0.00008 4.52070 R7 5.05854 0.00000 0.00000 -0.00019 -0.00019 5.05834 R8 6.04668 0.00000 0.00000 -0.00048 -0.00048 6.04620 R9 4.64313 0.00001 0.00000 0.00018 0.00018 4.64331 R10 4.52076 0.00001 0.00000 -0.00006 -0.00006 4.52070 R11 5.24808 -0.00001 0.00000 -0.00055 -0.00055 5.24753 R12 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R13 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R14 5.05824 0.00000 0.00000 0.00011 0.00011 5.05834 R15 5.24737 0.00000 0.00000 0.00016 0.00016 5.24753 R16 5.44048 0.00001 0.00000 0.00007 0.00007 5.44054 R17 5.05819 0.00000 0.00000 0.00016 0.00016 5.05834 R18 5.24695 0.00000 0.00000 0.00058 0.00058 5.24753 R19 6.04601 -0.00001 0.00000 0.00019 0.00019 6.04620 R20 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R21 4.64344 0.00000 0.00000 -0.00013 -0.00013 4.64331 R22 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R23 5.24744 0.00000 0.00000 0.00009 0.00009 5.24753 R24 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R25 5.05835 -0.00001 0.00000 -0.00001 -0.00001 5.05834 R26 3.81800 0.00000 0.00000 0.00007 0.00007 3.81806 R27 4.64353 0.00000 0.00000 -0.00022 -0.00022 4.64331 R28 4.52031 0.00001 0.00000 0.00039 0.00039 4.52070 R29 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R30 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R31 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R32 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R33 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R34 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R35 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A2 2.07697 0.00002 0.00000 0.00011 0.00011 2.07707 A3 2.07500 -0.00003 0.00000 -0.00025 -0.00025 2.07474 A4 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A5 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A6 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A7 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A8 2.07463 0.00001 0.00000 0.00011 0.00011 2.07474 A9 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A12 2.07467 0.00001 0.00000 0.00008 0.00008 2.07474 A13 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06283 A14 2.10315 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A15 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A16 2.07701 0.00001 0.00000 0.00007 0.00007 2.07707 A17 2.07479 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A18 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 0.31526 0.00001 0.00000 0.00030 0.00030 0.31556 D2 3.10247 0.00000 0.00000 0.00021 0.00021 3.10268 D3 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D4 -0.62505 -0.00001 0.00000 0.00001 0.00001 -0.62503 D5 -3.10297 0.00001 0.00000 0.00029 0.00029 -3.10268 D6 0.62486 0.00001 0.00000 0.00018 0.00018 0.62503 D7 -0.31579 0.00000 0.00000 0.00022 0.00022 -0.31556 D8 -2.87115 0.00000 0.00000 0.00011 0.00011 -2.87103 D9 0.31545 0.00000 0.00000 0.00011 0.00011 0.31556 D10 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D11 2.87088 0.00001 0.00000 0.00015 0.00015 2.87103 D12 -0.62513 0.00000 0.00000 0.00009 0.00009 -0.62503 D13 -3.10284 0.00001 0.00000 0.00016 0.00016 -3.10268 D14 0.62487 0.00001 0.00000 0.00017 0.00017 0.62503 D15 -0.31565 0.00000 0.00000 0.00008 0.00008 -0.31556 D16 -2.87113 0.00000 0.00000 0.00009 0.00009 -2.87103 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.490877D-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) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1998 -DE/DX = 0.0 ! ! R9 R(2,10) 2.457 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3923 -DE/DX = 0.0 ! ! R11 R(3,12) 2.7772 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,10) 2.6767 -DE/DX = 0.0 ! ! R15 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R16 R(4,12) 2.879 -DE/DX = 0.0 ! ! R17 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R18 R(4,16) 2.7766 -DE/DX = 0.0 ! ! R19 R(5,14) 3.1994 -DE/DX = 0.0 ! ! R20 R(6,8) 1.076 -DE/DX = 0.0 ! ! R21 R(6,14) 2.4572 -DE/DX = 0.0 ! ! R22 R(7,8) 1.0742 -DE/DX = 0.0 ! ! R23 R(7,12) 2.7768 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R25 R(8,12) 2.6768 -DE/DX = 0.0 ! ! R26 R(8,14) 2.0204 -DE/DX = 0.0 ! ! R27 R(8,15) 2.4572 -DE/DX = 0.0 ! ! R28 R(8,16) 2.392 -DE/DX = 0.0 ! ! R29 R(9,10) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R32 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R33 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R34 R(14,15) 1.076 -DE/DX = 0.0 ! ! R35 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8169 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0015 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8886 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1868 -DE/DX = 0.0 ! ! A5 A(1,4,8) 120.5047 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1938 -DE/DX = 0.0 ! ! A7 A(4,8,6) 119.015 -DE/DX = 0.0 ! ! A8 A(4,8,7) 118.8678 -DE/DX = 0.0 ! ! A9 A(6,8,7) 113.8149 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8192 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0105 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8696 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1945 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5018 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1887 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0037 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8766 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0632 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 177.7585 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4923 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -35.8124 -DE/DX = 0.0 ! ! D5 D(1,4,8,6) -177.7872 -DE/DX = 0.0 ! ! D6 D(1,4,8,7) 35.8016 -DE/DX = 0.0 ! ! D7 D(5,4,8,6) -18.0933 -DE/DX = 0.0 ! ! D8 D(5,4,8,7) -164.5045 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.074 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7673 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4895 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8171 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7797 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8021 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.0852 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 5 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 19 21:15:16 2009.