Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81231/Gau-427.inp" -scrdir="/home/scan-user-1/run/81231/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5476674.cx1b/rwf -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Chair_ts_allyl_fragments_opt_hessian ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02668 -0.55129 3.76942 H -3.14428 -1.60387 3.94734 H -2.04117 -0.19574 3.54114 C -4.11131 0.31325 3.83381 H -3.93348 1.35738 3.64659 C -5.41043 -0.08168 4.12421 H -6.21468 0.62647 4.1623 H -5.64732 -1.11076 4.31987 C -2.67298 -0.89271 5.87131 H -2.72323 0.12977 5.54663 H -1.70197 -1.34244 5.93947 C -3.82334 -1.60227 6.18941 H -3.71182 -2.62331 6.50866 C -5.10825 -1.08025 6.12223 H -5.96568 -1.67079 6.37879 H -5.28036 -0.06715 5.81011 Add virtual bond connecting atoms H16 and C6 Dist= 3.20D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.1586 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0756 estimate D2E/DX2 ! ! R6 R(4,6) 1.3885 estimate D2E/DX2 ! ! R7 R(6,7) 1.0723 estimate D2E/DX2 ! ! R8 R(6,8) 1.074 estimate D2E/DX2 ! ! R9 R(6,14) 2.254 calc D2E/DXDY, step= 0.0026 ! ! R10 R(6,16) 1.691 estimate D2E/DX2 ! ! R11 R(9,10) 1.074 estimate D2E/DX2 ! ! R12 R(9,11) 1.0723 estimate D2E/DX2 ! ! R13 R(9,12) 1.3885 estimate D2E/DX2 ! ! R14 R(12,13) 1.0756 estimate D2E/DX2 ! ! R15 R(12,14) 1.3885 estimate D2E/DX2 ! ! R16 R(14,15) 1.0723 estimate D2E/DX2 ! ! R17 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4454 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1318 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.4228 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8525 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.295 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8525 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.4228 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.1318 estimate D2E/DX2 ! ! A9 A(4,6,16) 97.7071 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.4454 estimate D2E/DX2 ! ! A11 A(7,6,16) 90.9516 estimate D2E/DX2 ! ! A12 A(8,6,16) 80.9997 estimate D2E/DX2 ! ! A13 A(10,9,11) 117.4454 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.1318 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.4228 estimate D2E/DX2 ! ! A16 A(9,12,13) 117.8525 estimate D2E/DX2 ! ! A17 A(9,12,14) 124.295 estimate D2E/DX2 ! ! A18 A(13,12,14) 117.8525 estimate D2E/DX2 ! ! A19 A(12,14,15) 121.4228 estimate D2E/DX2 ! ! A20 A(12,14,16) 121.1318 estimate D2E/DX2 ! ! A21 A(15,14,16) 117.4454 estimate D2E/DX2 ! ! A22 A(6,16,14) 107.096 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9901 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0011 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0128 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9784 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9791 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0002 estimate D2E/DX2 ! ! D7 D(1,4,6,16) 84.1062 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.0121 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.9909 estimate D2E/DX2 ! ! D10 D(5,4,6,16) -95.8849 estimate D2E/DX2 ! ! D11 D(4,6,16,14) -98.4822 estimate D2E/DX2 ! ! D12 D(7,6,16,14) 139.6188 estimate D2E/DX2 ! ! D13 D(8,6,16,14) 21.968 estimate D2E/DX2 ! ! D14 D(10,9,12,13) 179.9901 estimate D2E/DX2 ! ! D15 D(10,9,12,14) -0.0011 estimate D2E/DX2 ! ! D16 D(11,9,12,13) 0.0128 estimate D2E/DX2 ! ! D17 D(11,9,12,14) -179.9784 estimate D2E/DX2 ! ! D18 D(9,12,14,15) 179.9791 estimate D2E/DX2 ! ! D19 D(9,12,14,16) 0.0002 estimate D2E/DX2 ! ! D20 D(13,12,14,15) -0.0121 estimate D2E/DX2 ! ! D21 D(13,12,14,16) -179.9909 estimate D2E/DX2 ! ! D22 D(12,14,16,6) 87.4918 estimate D2E/DX2 ! ! D23 D(15,14,16,6) -92.4878 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 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 -3.026678 -0.551292 3.769425 2 1 0 -3.144285 -1.603871 3.947343 3 1 0 -2.041175 -0.195738 3.541138 4 6 0 -4.111311 0.313246 3.833813 5 1 0 -3.933475 1.357376 3.646590 6 6 0 -5.410428 -0.081675 4.124212 7 1 0 -6.214683 0.626473 4.162296 8 1 0 -5.647322 -1.110757 4.319871 9 6 0 -2.672977 -0.892713 5.871314 10 1 0 -2.723230 0.129766 5.546628 11 1 0 -1.701973 -1.342445 5.939469 12 6 0 -3.823343 -1.602272 6.189407 13 1 0 -3.711820 -2.623313 6.508661 14 6 0 -5.108248 -1.080251 6.122231 15 1 0 -5.965685 -1.670786 6.378787 16 1 0 -5.280364 -0.067152 5.810114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388524 2.150202 2.151787 0.000000 5 H 2.116691 3.079327 2.450323 1.075586 0.000000 6 C 2.455336 2.735648 3.421235 1.388524 2.116691 7 H 3.421236 3.801051 4.298842 2.151787 2.450323 8 H 2.735648 2.578204 3.801051 2.150202 3.079327 9 C 2.158614 2.104648 2.512900 2.770298 3.406047 10 H 1.927270 2.395934 2.143161 2.212276 2.565514 11 H 2.662679 2.473292 2.679922 3.602777 4.186398 12 C 2.756002 2.342642 3.488236 3.049746 3.903532 13 H 3.502300 2.814553 4.182148 3.992215 4.907796 14 C 3.185659 2.976821 4.105038 2.858771 3.667548 15 H 4.086539 3.725144 5.062588 3.721824 4.556812 16 H 3.078621 3.224013 3.956910 2.327478 2.919628 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.347206 4.215727 3.361734 0.000000 10 H 3.047787 3.788580 3.405018 1.073970 0.000000 11 H 4.317098 5.234456 4.271131 1.072264 1.834310 12 C 3.015971 3.846425 2.657753 1.388524 2.150202 13 H 3.876956 4.725554 3.290106 2.116691 3.079327 14 C 2.254006 2.824615 1.881498 2.455336 2.735648 15 H 2.813662 3.201910 2.157342 3.421235 3.801051 16 H 1.690974 2.017268 1.855962 2.735648 2.578204 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.450323 1.075586 0.000000 14 C 3.421236 1.388524 2.116691 0.000000 15 H 4.298842 2.151787 2.450323 1.072264 0.000000 16 H 3.801051 2.150202 3.079327 1.073970 1.834310 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 -0.731601 -1.321757 0.452627 2 1 0 -0.061244 -1.086349 1.257993 3 1 0 -0.820994 -2.351996 0.169135 4 6 0 -1.452996 -0.327569 -0.194812 5 1 0 -2.108992 -0.622537 -0.994530 6 6 0 -1.382964 1.022445 0.122295 7 1 0 -1.961418 1.752270 -0.409210 8 1 0 -0.745212 1.375158 0.911140 9 6 0 1.223627 -1.009584 -0.407166 10 1 0 0.404581 -1.126855 -1.091871 11 1 0 1.796200 -1.883834 -0.167171 12 6 0 1.526429 0.228080 0.144646 13 1 0 2.357930 0.285292 0.824512 14 6 0 0.826123 1.396699 -0.123498 15 1 0 1.100250 2.329127 0.329473 16 1 0 -0.012806 1.399844 -0.794019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145166 3.5954960 2.2523349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7487406198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724455. 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. SCF Done: E(RHF) = -231.508752185 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0009 ********************************************************************** 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 -- -11.18168 -11.17760 -11.16844 -11.16625 -11.16612 Alpha occ. eigenvalues -- -11.16271 -1.10661 -1.03969 -0.97198 -0.87635 Alpha occ. eigenvalues -- -0.79266 -0.73740 -0.66943 -0.64720 -0.60853 Alpha occ. eigenvalues -- -0.60088 -0.55181 -0.53159 -0.52478 -0.51393 Alpha occ. eigenvalues -- -0.43221 -0.32680 -0.24949 Alpha virt. eigenvalues -- 0.10638 0.17275 0.27801 0.28013 0.30095 Alpha virt. eigenvalues -- 0.32217 0.32546 0.35180 0.36726 0.37082 Alpha virt. eigenvalues -- 0.38743 0.40424 0.41581 0.51360 0.54073 Alpha virt. eigenvalues -- 0.58017 0.61067 0.83535 0.89955 0.90874 Alpha virt. eigenvalues -- 0.94531 0.99765 1.01955 1.05038 1.05588 Alpha virt. eigenvalues -- 1.06087 1.07571 1.15610 1.17565 1.20468 Alpha virt. eigenvalues -- 1.20678 1.24936 1.29357 1.33315 1.33755 Alpha virt. eigenvalues -- 1.35861 1.36915 1.39403 1.40559 1.43455 Alpha virt. eigenvalues -- 1.46997 1.57788 1.65870 1.68644 1.69347 Alpha virt. eigenvalues -- 1.76179 1.88834 1.91722 2.15361 2.26336 Alpha virt. eigenvalues -- 2.28638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449568 0.400175 0.391254 0.389344 -0.039385 -0.096036 2 H 0.400175 0.426355 -0.017018 -0.048375 0.001679 0.001412 3 H 0.391254 -0.017018 0.450608 -0.047344 -0.001274 0.002466 4 C 0.389344 -0.048375 -0.047344 5.333464 0.406618 0.460663 5 H -0.039385 0.001679 -0.001274 0.406618 0.442356 -0.037412 6 C -0.096036 0.001412 0.002466 0.460663 -0.037412 5.484360 7 H 0.002128 0.000008 -0.000036 -0.045399 -0.001160 0.387921 8 H 0.002487 0.001246 -0.000006 -0.045462 0.001628 0.401866 9 C 0.063966 -0.026809 -0.009589 -0.042658 0.000006 -0.007792 10 H -0.038944 0.001484 -0.001609 -0.025413 0.000424 0.000491 11 H -0.003194 -0.000185 -0.000128 0.001131 -0.000005 0.000075 12 C -0.036864 -0.014223 0.001292 -0.006318 -0.000047 -0.016193 13 H 0.000039 0.000293 -0.000013 -0.000182 0.000000 -0.000088 14 C -0.012811 0.001133 0.000149 -0.037721 0.000014 -0.025386 15 H 0.000034 0.000018 0.000000 0.001043 -0.000004 -0.001998 16 H 0.000267 0.000153 -0.000023 -0.021270 -0.000096 -0.045347 7 8 9 10 11 12 1 C 0.002128 0.002487 0.063966 -0.038944 -0.003194 -0.036864 2 H 0.000008 0.001246 -0.026809 0.001484 -0.000185 -0.014223 3 H -0.000036 -0.000006 -0.009589 -0.001609 -0.000128 0.001292 4 C -0.045399 -0.045462 -0.042658 -0.025413 0.001131 -0.006318 5 H -0.001160 0.001628 0.000006 0.000424 -0.000005 -0.000047 6 C 0.387921 0.401866 -0.007792 0.000491 0.000075 -0.016193 7 H 0.444151 -0.017690 -0.000003 0.000014 0.000000 0.000601 8 H -0.017690 0.433142 -0.000080 0.000075 -0.000003 -0.005387 9 C -0.000003 -0.000080 5.429087 0.409476 0.393000 0.384966 10 H 0.000014 0.000075 0.409476 0.444266 -0.019351 -0.049730 11 H 0.000000 -0.000003 0.393000 -0.019351 0.455354 -0.047133 12 C 0.000601 -0.005387 0.384966 -0.049730 -0.047133 5.274914 13 H -0.000002 -0.000130 -0.039625 0.001707 -0.001585 0.406087 14 C -0.003331 -0.030251 -0.092606 0.001620 0.002329 0.468711 15 H 0.000075 0.000371 0.002168 0.000000 -0.000036 -0.044981 16 H -0.001114 -0.024219 0.002794 0.001364 -0.000021 -0.048492 13 14 15 16 1 C 0.000039 -0.012811 0.000034 0.000267 2 H 0.000293 0.001133 0.000018 0.000153 3 H -0.000013 0.000149 0.000000 -0.000023 4 C -0.000182 -0.037721 0.001043 -0.021270 5 H 0.000000 0.000014 -0.000004 -0.000096 6 C -0.000088 -0.025386 -0.001998 -0.045347 7 H -0.000002 -0.003331 0.000075 -0.001114 8 H -0.000130 -0.030251 0.000371 -0.024219 9 C -0.039625 -0.092606 0.002168 0.002794 10 H 0.001707 0.001620 0.000000 0.001364 11 H -0.001585 0.002329 -0.000036 -0.000021 12 C 0.406087 0.468711 -0.044981 -0.048492 13 H 0.446067 -0.037215 -0.001493 0.001720 14 C -0.037215 5.454706 0.388935 0.408973 15 H -0.001493 0.388935 0.459313 -0.020066 16 H 0.001720 0.408973 -0.020066 0.453222 Mulliken charges: 1 1 C -0.472029 2 H 0.272653 3 H 0.231270 4 C -0.272122 5 H 0.226659 6 C -0.509003 7 H 0.233837 8 H 0.282414 9 C -0.466302 10 H 0.274125 11 H 0.219753 12 C -0.267203 13 H 0.224420 14 C -0.487248 15 H 0.216622 16 H 0.292154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031893 4 C -0.045463 6 C 0.007248 9 C 0.027576 12 C -0.042782 14 C 0.021528 Electronic spatial extent (au): = 598.7637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1983 Y= -0.0916 Z= 0.1719 Tot= 0.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0249 YY= -35.3699 ZZ= -41.2357 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4814 YY= 4.1736 ZZ= -1.6922 XY= -1.8637 XZ= 5.6925 YZ= 1.2902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5742 YYY= -0.7216 ZZZ= 0.8792 XYY= -1.2552 XXY= -0.3506 XXZ= -0.4473 XZZ= -1.3404 YZZ= 0.0513 YYZ= 0.4391 XYZ= 0.7689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9289 YYYY= -305.8436 ZZZZ= -84.7378 XXXY= -9.1521 XXXZ= 28.9393 YYYX= -5.3674 YYYZ= 6.3851 ZZZX= 10.4757 ZZZY= 1.9869 XXYY= -119.0768 XXZZ= -87.2383 YYZZ= -72.2613 XXYZ= 1.6995 YYXZ= 9.7664 ZZXY= -0.8076 N-N= 2.287487406198D+02 E-N=-9.954000196417D+02 KE= 2.312933289330D+02 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 0.007623571 -0.025881130 0.024473697 2 1 -0.002324709 0.002225324 -0.034684522 3 1 -0.002252019 -0.001230468 -0.009242297 4 6 -0.038857962 -0.004166749 -0.030077318 5 1 -0.000096762 0.000693466 0.002856660 6 6 0.033618894 -0.001813125 -0.039288670 7 1 0.000288813 0.001146355 0.004358016 8 1 -0.006761373 0.001074555 -0.037701442 9 6 0.000681191 0.023236008 -0.028224919 10 1 0.009729488 0.001813797 0.047075569 11 1 -0.000209110 0.000127331 0.000853080 12 6 -0.035757730 0.012029938 0.019758572 13 1 -0.000842582 -0.001426978 -0.003483678 14 6 0.033190104 -0.006243507 0.035554950 15 1 -0.000911629 -0.001979195 -0.004347871 16 1 0.002881816 0.000394381 0.052120172 ------------------------------------------------------------------- Cartesian Forces: Max 0.052120172 RMS 0.020347246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074941854 RMS 0.026642551 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00094652 RMS(Int)= 0.00011422 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026789 -0.550974 3.768179 2 1 0 -3.144167 -1.603582 3.946080 3 1 0 -2.041450 -0.195277 3.539403 4 6 0 -4.111486 0.313410 3.833200 5 1 0 -3.933852 1.357565 3.645926 6 6 0 -5.410443 -0.081618 4.124207 7 1 0 -6.214712 0.626498 4.162619 8 1 0 -5.647231 -1.110720 4.319887 9 6 0 -2.672708 -0.893028 5.872531 10 1 0 -2.722626 0.129469 5.547850 11 1 0 -1.701814 -1.342920 5.941179 12 6 0 -3.823344 -1.602402 6.189998 13 1 0 -3.712086 -2.623454 6.509308 14 6 0 -5.108209 -1.080295 6.122261 15 1 0 -5.965714 -1.670847 6.378551 16 1 0 -5.280365 -0.067231 5.810119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388508 2.150188 2.151773 0.000000 5 H 2.116656 3.079300 2.450276 1.075586 0.000000 6 C 2.455374 2.735710 3.421261 1.388532 2.116677 7 H 3.421239 3.801103 4.298816 2.151766 2.450255 8 H 2.735765 2.578366 3.801163 2.150238 3.079338 9 C 2.161174 2.106745 2.515717 2.772083 3.407848 10 H 1.929442 2.397255 2.145536 2.214225 2.567607 11 H 2.665458 2.475631 2.683462 3.604653 4.188413 12 C 2.757755 2.344451 3.490101 3.050878 3.904603 13 H 3.504083 2.816524 4.184186 3.993275 4.908835 14 C 3.186564 2.977759 4.106022 2.859313 3.668039 15 H 4.087229 3.725931 5.063390 3.722129 4.557080 16 H 3.079307 3.224648 3.957665 2.327954 2.920081 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834310 0.000000 9 C 3.348166 4.216461 3.362421 0.000000 10 H 3.048881 3.789533 3.405771 1.073970 0.000000 11 H 4.318125 5.235277 4.271863 1.072264 1.834310 12 C 3.016482 3.846674 2.658125 1.388510 2.150189 13 H 3.877377 4.725703 3.290397 2.116640 3.079289 14 C 2.254090 2.824480 1.881495 2.455421 2.735778 15 H 2.813546 3.201585 2.157145 3.421248 3.801160 16 H 1.690983 2.017057 1.855869 2.736002 2.578663 11 12 13 14 15 11 H 0.000000 12 C 2.151774 0.000000 13 H 2.450252 1.075586 0.000000 14 C 3.421299 1.388546 2.116673 0.000000 15 H 4.298799 2.151740 2.450183 1.072264 0.000000 16 H 3.801392 2.150341 3.079390 1.073951 1.834231 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 -0.733933 -1.321503 0.452753 2 1 0 -0.063542 -1.086886 1.258322 3 1 0 -0.824563 -2.351652 0.169327 4 6 0 -1.453819 -0.326455 -0.195013 5 1 0 -2.109942 -0.620688 -0.994897 6 6 0 -1.382238 1.023520 0.121950 7 1 0 -1.959710 1.753938 -0.409807 8 1 0 -0.744365 1.375594 0.910982 9 6 0 1.224171 -1.010378 -0.407306 10 1 0 0.405307 -1.127290 -1.092291 11 1 0 1.796449 -1.884825 -0.167327 12 6 0 1.527111 0.227075 0.144868 13 1 0 2.358450 0.283870 0.824968 14 6 0 0.827302 1.396042 -0.123169 15 1 0 1.101808 2.328216 0.330095 16 1 0 -0.011459 1.399913 -0.793866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7139540 3.5923046 2.2510817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7059586394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000119 0.000389 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724455. 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. SCF Done: E(RHF) = -231.508899739 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0009 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 0.007458536 -0.025659403 0.024464815 2 1 -0.002318257 0.002245304 -0.034494605 3 1 -0.002241625 -0.001219857 -0.009160610 4 6 -0.038504188 -0.004253642 -0.029983745 5 1 -0.000096114 0.000693036 0.002854667 6 6 0.033471156 -0.001913740 -0.039148094 7 1 0.000286032 0.001138426 0.004359170 8 1 -0.006768031 0.001047189 -0.037721140 9 6 0.000536072 0.023086372 -0.028174343 10 1 0.009660890 0.001760859 0.046831692 11 1 -0.000210397 0.000115092 0.000826503 12 6 -0.035453994 0.012070258 0.019603564 13 1 -0.000844111 -0.001425976 -0.003478952 14 6 0.033036525 -0.006170933 0.035466510 15 1 -0.000916262 -0.001973355 -0.004355296 16 1 0.002903770 0.000460372 0.052109864 ------------------------------------------------------------------- Cartesian Forces: Max 0.052109864 RMS 0.020265300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074772533 RMS 0.026508152 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00100689 RMS(Int)= 0.00032273 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00032273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026743 -0.550977 3.769266 2 1 0 -3.144603 -1.603639 3.946534 3 1 0 -2.041079 -0.195458 3.541617 4 6 0 -4.111272 0.313713 3.833668 5 1 0 -3.933208 1.357931 3.647153 6 6 0 -5.410540 -0.081235 4.123312 7 1 0 -6.214751 0.626953 4.161587 8 1 0 -5.647568 -1.110412 4.318306 9 6 0 -2.673078 -0.893102 5.871133 10 1 0 -2.723693 0.129033 5.545421 11 1 0 -1.701941 -1.342526 5.939415 12 6 0 -3.823172 -1.602625 6.190346 13 1 0 -3.711355 -2.623328 6.510577 14 6 0 -5.108151 -1.080866 6.122985 15 1 0 -5.965513 -1.671204 6.380243 16 1 0 -5.280331 -0.067662 5.809738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388539 2.150215 2.151801 0.000000 5 H 2.116725 3.079354 2.450369 1.075586 0.000000 6 C 2.455300 2.735587 3.421211 1.388516 2.116704 7 H 3.421233 3.800999 4.298867 2.151807 2.450389 8 H 2.735533 2.578047 3.800941 2.150167 3.079318 9 C 2.158697 2.105061 2.512524 2.770572 3.406049 10 H 1.925871 2.394944 2.141608 2.211239 2.564476 11 H 2.662930 2.474071 2.679592 3.603078 4.186345 12 C 2.757153 2.344174 3.488802 3.051112 3.904463 13 H 3.504014 2.816965 4.183192 3.993993 4.909057 14 C 3.186383 2.977542 4.105404 2.859999 3.668510 15 H 4.087601 3.726264 5.063280 3.723325 4.558037 16 H 3.078276 3.223677 3.956445 2.327445 2.919560 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834311 0.000000 9 C 3.347791 4.216226 3.362453 0.000000 10 H 3.047253 3.788193 3.404568 1.073970 0.000000 11 H 4.317730 5.234976 4.271984 1.072264 1.834310 12 C 3.017779 3.847925 2.659930 1.388538 2.150214 13 H 3.879239 4.727480 3.293006 2.116740 3.079365 14 C 2.255969 2.826357 1.883802 2.455253 2.735521 15 H 2.815978 3.204073 2.160361 3.421223 3.800944 16 H 1.691500 2.017928 1.856492 2.735487 2.577780 11 12 13 14 15 11 H 0.000000 12 C 2.151800 0.000000 13 H 2.450393 1.075586 0.000000 14 C 3.421174 1.388502 2.116708 0.000000 15 H 4.298885 2.151833 2.450460 1.072264 0.000000 16 H 3.800917 2.150415 3.079657 1.074408 1.834748 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 -0.733235 -1.321041 0.452512 2 1 0 -0.063154 -1.086231 1.258282 3 1 0 -0.823089 -2.351156 0.168714 4 6 0 -1.453718 -0.326254 -0.195056 5 1 0 -2.109462 -0.620597 -0.995211 6 6 0 -1.382965 1.023616 0.122466 7 1 0 -1.960579 1.754016 -0.409162 8 1 0 -0.745344 1.375646 0.911722 9 6 0 1.222609 -1.010739 -0.406769 10 1 0 0.402680 -1.127147 -1.090564 11 1 0 1.794303 -1.885662 -0.167127 12 6 0 1.527610 0.226705 0.144361 13 1 0 2.359878 0.283092 0.823357 14 6 0 0.828419 1.396044 -0.123441 15 1 0 1.103963 2.328331 0.328960 16 1 0 -0.011511 1.399727 -0.793408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7149164 3.5925389 2.2511127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7162911367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000115 0.000109 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724455. 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. SCF Done: E(RHF) = -231.508840038 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0009 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 0.007679859 -0.025974136 0.024488828 2 1 -0.002326413 0.002221068 -0.034634639 3 1 -0.002255115 -0.001231776 -0.009272371 4 6 -0.039014849 -0.004134627 -0.030061166 5 1 -0.000097842 0.000689953 0.002849886 6 6 0.033706054 -0.001779184 -0.039178712 7 1 0.000289109 0.001146068 0.004339643 8 1 -0.006712835 0.001099099 -0.037534130 9 6 0.000768256 0.023270976 -0.028253863 10 1 0.009755354 0.001856708 0.047179470 11 1 -0.000208355 0.000127930 0.000836467 12 6 -0.035901802 0.012016557 0.019601445 13 1 -0.000839889 -0.001431318 -0.003485520 14 6 0.033157122 -0.005950597 0.035381329 15 1 -0.000914186 -0.001985566 -0.004363027 16 1 0.002915535 0.000058843 0.052106359 ------------------------------------------------------------------- Cartesian Forces: Max 0.052106359 RMS 0.020345494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074957175 RMS 0.026673356 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.16578 -0.02701 0.01083 0.01597 0.01981 Eigenvalues --- 0.02241 0.02241 0.02241 0.02241 0.02241 Eigenvalues --- 0.03845 0.05744 0.06265 0.09897 0.11847 Eigenvalues --- 0.12180 0.13392 0.15706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17237 Eigenvalues --- 0.20280 0.22833 0.28438 0.34776 0.36533 Eigenvalues --- 0.36533 0.36733 0.36758 0.36810 0.36945 Eigenvalues --- 0.36945 0.36946 0.36946 0.47556 0.47577 Eigenvalues --- 0.47647 0.51778 Eigenvectors required to have negative eigenvalues: R4 D11 A20 R9 D13 1 0.63020 -0.29766 0.25311 -0.23512 -0.19775 D12 D14 D15 R10 D19 1 -0.19333 -0.19275 -0.17833 -0.17117 -0.16966 RFO step: Lambda0=5.366786659D-02 Lambda=-9.61368385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.08737168 RMS(Int)= 0.00329217 Iteration 2 RMS(Cart)= 0.00373019 RMS(Int)= 0.00105153 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00105151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 -0.00767 0.00000 -0.00932 -0.00932 2.02019 R2 2.02629 -0.00051 0.00000 -0.00011 -0.00011 2.02617 R3 2.62393 0.02416 0.00000 -0.01717 -0.01717 2.60676 R4 4.07919 0.02967 0.00000 0.14404 0.14409 4.22328 R5 2.03256 0.00016 0.00000 0.00018 0.00018 2.03275 R6 2.62393 -0.03473 0.00000 0.00350 0.00349 2.62742 R7 2.02629 0.00070 0.00000 0.00046 0.00046 2.02674 R8 2.02951 -0.00641 0.00000 -0.00581 -0.00581 2.02370 R9 4.25945 0.01773 0.00000 -0.16547 -0.16581 4.09365 R10 3.19548 0.07494 0.00000 0.01457 0.01483 3.21031 R11 2.02951 -0.01296 0.00000 -0.00376 -0.00376 2.02575 R12 2.02629 -0.00019 0.00000 0.00011 0.00011 2.02640 R13 2.62393 0.02179 0.00000 -0.01746 -0.01745 2.60648 R14 2.03256 0.00023 0.00000 0.00022 0.00022 2.03278 R15 2.62393 -0.04380 0.00000 -0.00877 -0.00878 2.61515 R16 2.02629 0.00078 0.00000 0.00078 0.00078 2.02707 R17 2.02951 -0.03149 0.00000 -0.05850 -0.05830 1.97121 A1 2.04981 -0.00164 0.00000 -0.00498 -0.00543 2.04438 A2 2.11415 0.00399 0.00000 0.01134 0.01089 2.12504 A3 2.11923 -0.00234 0.00000 -0.00634 -0.00679 2.11244 A4 2.05691 0.01589 0.00000 -0.00507 -0.00507 2.05185 A5 2.16936 -0.03048 0.00000 0.01224 0.01221 2.18157 A6 2.05691 0.01459 0.00000 -0.00717 -0.00716 2.04975 A7 2.11923 0.02644 0.00000 -0.01064 -0.01154 2.10769 A8 2.11415 -0.02579 0.00000 0.01348 0.00850 2.12265 A9 1.70531 0.01317 0.00000 0.04802 0.04738 1.75269 A10 2.04981 -0.00064 0.00000 -0.00279 -0.00282 2.04699 A11 1.58741 -0.02933 0.00000 -0.07999 -0.07967 1.50773 A12 1.41371 0.03641 0.00000 0.13431 0.13285 1.54656 A13 2.04981 -0.00371 0.00000 -0.00188 -0.00188 2.04793 A14 2.11415 0.00792 0.00000 0.00775 0.00775 2.12189 A15 2.11923 -0.00420 0.00000 -0.00586 -0.00586 2.11336 A16 2.05691 0.01649 0.00000 0.00556 0.00528 2.06219 A17 2.16936 -0.03178 0.00000 -0.00782 -0.00815 2.16120 A18 2.05691 0.01529 0.00000 0.00224 0.00196 2.05887 A19 2.11923 0.03450 0.00000 -0.00214 -0.00269 2.11653 A20 2.11415 -0.06923 0.00000 0.00397 0.00332 2.11747 A21 2.04981 0.03472 0.00000 -0.00180 -0.00237 2.04744 A22 1.86918 -0.01858 0.00000 -0.09463 -0.09421 1.77497 D1 3.14142 0.02947 0.00000 0.07517 0.07516 -3.06661 D2 -0.00002 0.02936 0.00000 0.06929 0.06929 0.06927 D3 0.00022 -0.00822 0.00000 0.01770 0.01770 0.01793 D4 -3.14122 -0.00833 0.00000 0.01182 0.01184 -3.12938 D5 3.14123 0.01086 0.00000 0.06257 0.06236 -3.07960 D6 0.00000 -0.01634 0.00000 -0.05709 -0.05731 -0.05731 D7 1.46793 0.03219 0.00000 0.12960 0.12995 1.59788 D8 -0.00021 0.01075 0.00000 0.05669 0.05650 0.05629 D9 -3.14143 -0.01645 0.00000 -0.06297 -0.06317 3.07858 D10 -1.67351 0.03209 0.00000 0.12371 0.12409 -1.54941 D11 -1.71884 0.05576 0.00000 -0.02074 -0.02451 -1.74335 D12 2.43681 0.03255 0.00000 -0.00139 -0.00233 2.43448 D13 0.38341 0.03055 0.00000 -0.00357 0.00118 0.38459 D14 3.14142 0.04008 0.00000 -0.02955 -0.02958 3.11184 D15 -0.00002 0.03978 0.00000 0.01729 0.01732 0.01730 D16 0.00022 -0.00057 0.00000 -0.02848 -0.02851 -0.02829 D17 -3.14122 -0.00087 0.00000 0.01836 0.01839 -3.12283 D18 3.14123 0.01466 0.00000 -0.03610 -0.03614 3.10509 D19 0.00000 0.03231 0.00000 -0.10156 -0.10154 -0.10153 D20 -0.00021 0.01435 0.00000 0.01074 0.01067 0.01046 D21 -3.14143 0.03200 0.00000 -0.05472 -0.05472 3.08703 D22 1.52702 0.02185 0.00000 0.01607 0.01596 1.54298 D23 -1.61422 0.03882 0.00000 -0.04687 -0.04695 -1.66117 Item Value Threshold Converged? Maximum Force 0.074942 0.000450 NO RMS Force 0.026643 0.000300 NO Maximum Displacement 0.398149 0.001800 NO RMS Displacement 0.086458 0.001200 NO Predicted change in Energy=-1.873632D-02 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.069 -DE/DX = -0.0077 ! ! R2 R(1,3) 1.0722 -DE/DX = -0.0005 ! ! R3 R(1,4) 1.3794 -DE/DX = 0.0242 ! ! R4 R(1,9) 2.2349 -DE/DX = 0.0297 ! ! R5 R(4,5) 1.0757 -DE/DX = 0.0002 ! ! R6 R(4,6) 1.3904 -DE/DX = -0.0347 ! ! R7 R(6,7) 1.0725 -DE/DX = 0.0007 ! ! R8 R(6,8) 1.0709 -DE/DX = -0.0064 ! ! R9 R(6,14) 2.1663 -DE/DX = 0.0177 ! ! R10 R(6,16) 1.6988 -DE/DX = 0.0749 ! ! R11 R(9,10) 1.072 -DE/DX = -0.013 ! ! R12 R(9,11) 1.0723 -DE/DX = -0.0002 ! ! R13 R(9,12) 1.3793 -DE/DX = 0.0218 ! ! R14 R(12,13) 1.0757 -DE/DX = 0.0002 ! ! R15 R(12,14) 1.3839 -DE/DX = -0.0438 ! ! R16 R(14,15) 1.0727 -DE/DX = 0.0008 ! ! R17 R(14,16) 1.0431 -DE/DX = -0.0315 ! ! A1 A(2,1,3) 117.1341 -DE/DX = -0.0016 ! ! A2 A(2,1,4) 121.7556 -DE/DX = 0.004 ! ! A3 A(3,1,4) 121.0339 -DE/DX = -0.0023 ! ! A4 A(1,4,5) 117.5623 -DE/DX = 0.0159 ! ! A5 A(1,4,6) 124.9948 -DE/DX = -0.0305 ! ! A6 A(5,4,6) 117.4421 -DE/DX = 0.0146 ! ! A7 A(4,6,7) 120.7615 -DE/DX = 0.0264 ! ! A8 A(4,6,8) 121.619 -DE/DX = -0.0258 ! ! A9 A(4,6,16) 100.4215 -DE/DX = 0.0132 ! ! A10 A(7,6,8) 117.2837 -DE/DX = -0.0006 ! ! A11 A(7,6,16) 86.3866 -DE/DX = -0.0293 ! ! A12 A(8,6,16) 88.6114 -DE/DX = 0.0364 ! ! A13 A(10,9,11) 117.3375 -DE/DX = -0.0037 ! ! A14 A(10,9,12) 121.5756 -DE/DX = 0.0079 ! ! A15 A(11,9,12) 121.0869 -DE/DX = -0.0042 ! ! A16 A(9,12,13) 118.1548 -DE/DX = 0.0165 ! ! A17 A(9,12,14) 123.8279 -DE/DX = -0.0318 ! ! A18 A(13,12,14) 117.9648 -DE/DX = 0.0153 ! ! A19 A(12,14,15) 121.2684 -DE/DX = 0.0345 ! ! A20 A(12,14,16) 121.3222 -DE/DX = -0.0692 ! ! A21 A(15,14,16) 117.3098 -DE/DX = 0.0347 ! ! A22 A(6,16,14) 101.6984 -DE/DX = -0.0186 ! ! D1 D(2,1,4,5) -175.7038 -DE/DX = 0.0295 ! ! D2 D(2,1,4,6) 3.9689 -DE/DX = 0.0294 ! ! D3 D(3,1,4,5) 1.027 -DE/DX = -0.0082 ! ! D4 D(3,1,4,6) -179.3003 -DE/DX = -0.0083 ! ! D5 D(1,4,6,7) -176.448 -DE/DX = 0.0109 ! ! D6 D(1,4,6,8) -3.2836 -DE/DX = -0.0163 ! ! D7 D(1,4,6,16) 91.552 -DE/DX = 0.0322 ! ! D8 D(5,4,6,7) 3.225 -DE/DX = 0.0108 ! ! D9 D(5,4,6,8) 176.3894 -DE/DX = -0.0164 ! ! D10 D(5,4,6,16) -88.7749 -DE/DX = 0.0321 ! ! D11 D(4,6,16,14) -99.8863 -DE/DX = 0.0558 ! ! D12 D(7,6,16,14) 139.4854 -DE/DX = 0.0326 ! ! D13 D(8,6,16,14) 22.0354 -DE/DX = 0.0306 ! ! D14 D(10,9,12,13) 178.2953 -DE/DX = 0.0401 ! ! D15 D(10,9,12,14) 0.991 -DE/DX = 0.0398 ! ! D16 D(11,9,12,13) -1.6207 -DE/DX = -0.0006 ! ! D17 D(11,9,12,14) -178.9249 -DE/DX = -0.0009 ! ! D18 D(9,12,14,15) 177.9083 -DE/DX = 0.0147 ! ! D19 D(9,12,14,16) -5.8174 -DE/DX = 0.0323 ! ! D20 D(13,12,14,15) 0.5993 -DE/DX = 0.0144 ! ! D21 D(13,12,14,16) 176.8736 -DE/DX = 0.032 ! ! D22 D(12,14,16,6) 88.406 -DE/DX = 0.0218 ! ! D23 D(15,14,16,6) -95.1779 -DE/DX = 0.0388 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026743 -0.550977 3.769266 2 1 0 -3.144603 -1.603639 3.946534 3 1 0 -2.041079 -0.195458 3.541617 4 6 0 -4.111272 0.313713 3.833668 5 1 0 -3.933208 1.357931 3.647153 6 6 0 -5.410540 -0.081235 4.123312 7 1 0 -6.214751 0.626953 4.161587 8 1 0 -5.647568 -1.110412 4.318306 9 6 0 -2.673078 -0.893102 5.871133 10 1 0 -2.723693 0.129033 5.545421 11 1 0 -1.701941 -1.342526 5.939415 12 6 0 -3.823172 -1.602625 6.190346 13 1 0 -3.711355 -2.623328 6.510577 14 6 0 -5.108151 -1.080866 6.122985 15 1 0 -5.965513 -1.671204 6.380243 16 1 0 -5.280331 -0.067662 5.809738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073970 0.000000 3 H 1.072264 1.834310 0.000000 4 C 1.388539 2.150215 2.151801 0.000000 5 H 2.116725 3.079354 2.450369 1.075586 0.000000 6 C 2.455300 2.735587 3.421211 1.388516 2.116704 7 H 3.421233 3.800999 4.298867 2.151807 2.450389 8 H 2.735533 2.578047 3.800941 2.150167 3.079318 9 C 2.158697 2.105061 2.512524 2.770572 3.406049 10 H 1.925871 2.394944 2.141608 2.211239 2.564476 11 H 2.662930 2.474071 2.679592 3.603078 4.186345 12 C 2.757153 2.344174 3.488802 3.051112 3.904463 13 H 3.504014 2.816965 4.183192 3.993993 4.909057 14 C 3.186383 2.977542 4.105404 2.859999 3.668510 15 H 4.087601 3.726264 5.063280 3.723325 4.558037 16 H 3.078276 3.223677 3.956445 2.327445 2.919560 6 7 8 9 10 6 C 0.000000 7 H 1.072264 0.000000 8 H 1.073970 1.834311 0.000000 9 C 3.347791 4.216226 3.362453 0.000000 10 H 3.047253 3.788193 3.404568 1.073970 0.000000 11 H 4.317730 5.234976 4.271984 1.072264 1.834310 12 C 3.017779 3.847925 2.659930 1.388538 2.150214 13 H 3.879239 4.727480 3.293006 2.116740 3.079365 14 C 2.255969 2.826357 1.883802 2.455253 2.735521 15 H 2.815978 3.204073 2.160361 3.421223 3.800944 16 H 1.691500 2.017928 1.856492 2.735487 2.577780 11 12 13 14 15 11 H 0.000000 12 C 2.151800 0.000000 13 H 2.450393 1.075586 0.000000 14 C 3.421174 1.388502 2.116708 0.000000 15 H 4.298885 2.151833 2.450460 1.072264 0.000000 16 H 3.800917 2.150415 3.079657 1.074408 1.834748 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 -0.733235 -1.321041 0.452512 2 1 0 -0.063154 -1.086231 1.258282 3 1 0 -0.823089 -2.351156 0.168714 4 6 0 -1.453718 -0.326254 -0.195056 5 1 0 -2.109462 -0.620597 -0.995211 6 6 0 -1.382965 1.023616 0.122466 7 1 0 -1.960579 1.754016 -0.409162 8 1 0 -0.745344 1.375646 0.911722 9 6 0 1.222609 -1.010739 -0.406769 10 1 0 0.402680 -1.127147 -1.090564 11 1 0 1.794303 -1.885662 -0.167127 12 6 0 1.527610 0.226705 0.144361 13 1 0 2.359878 0.283092 0.823357 14 6 0 0.828419 1.396044 -0.123441 15 1 0 1.103963 2.328331 0.328960 16 1 0 -0.011511 1.399727 -0.793408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7149164 3.5925389 2.2511127 ********************************************************************** 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 -- -11.18169 -11.17769 -11.16843 -11.16631 -11.16616 Alpha occ. eigenvalues -- -11.16266 -1.10653 -1.03974 -0.97185 -0.87638 Alpha occ. eigenvalues -- -0.79261 -0.73740 -0.66943 -0.64718 -0.60856 Alpha occ. eigenvalues -- -0.60079 -0.55180 -0.53152 -0.52481 -0.51394 Alpha occ. eigenvalues -- -0.43217 -0.32693 -0.24941 Alpha virt. eigenvalues -- 0.10617 0.17279 0.27798 0.28014 0.30094 Alpha virt. eigenvalues -- 0.32215 0.32546 0.35179 0.36728 0.37082 Alpha virt. eigenvalues -- 0.38735 0.40428 0.41580 0.51362 0.54076 Alpha virt. eigenvalues -- 0.58015 0.61059 0.83530 0.89970 0.90876 Alpha virt. eigenvalues -- 0.94530 0.99764 1.01961 1.05032 1.05586 Alpha virt. eigenvalues -- 1.06086 1.07580 1.15597 1.17555 1.20432 Alpha virt. eigenvalues -- 1.20679 1.24935 1.29358 1.33313 1.33760 Alpha virt. eigenvalues -- 1.35854 1.36906 1.39399 1.40548 1.43452 Alpha virt. eigenvalues -- 1.46998 1.57786 1.65859 1.68640 1.69335 Alpha virt. eigenvalues -- 1.76193 1.88780 1.91710 2.15365 2.26273 Alpha virt. eigenvalues -- 2.28595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449951 0.400092 0.391238 0.389076 -0.039395 -0.096062 2 H 0.400092 0.426212 -0.017000 -0.048354 0.001679 0.001411 3 H 0.391238 -0.017000 0.450588 -0.047344 -0.001270 0.002466 4 C 0.389076 -0.048354 -0.047344 5.333563 0.406597 0.460884 5 H -0.039395 0.001679 -0.001270 0.406597 0.442315 -0.037388 6 C -0.096062 0.001411 0.002466 0.460884 -0.037388 5.483592 7 H 0.002129 0.000008 -0.000036 -0.045405 -0.001159 0.387920 8 H 0.002480 0.001246 -0.000005 -0.045498 0.001628 0.401845 9 C 0.064127 -0.026750 -0.009632 -0.042675 0.000007 -0.007787 10 H -0.039040 0.001477 -0.001618 -0.025493 0.000423 0.000490 11 H -0.003197 -0.000184 -0.000127 0.001131 -0.000005 0.000075 12 C -0.036744 -0.014138 0.001291 -0.006231 -0.000047 -0.016027 13 H 0.000038 0.000292 -0.000013 -0.000182 0.000000 -0.000088 14 C -0.012791 0.001138 0.000148 -0.037601 0.000014 -0.025378 15 H 0.000034 0.000018 0.000000 0.001036 -0.000004 -0.001950 16 H 0.000262 0.000153 -0.000023 -0.021264 -0.000096 -0.045238 7 8 9 10 11 12 1 C 0.002129 0.002480 0.064127 -0.039040 -0.003197 -0.036744 2 H 0.000008 0.001246 -0.026750 0.001477 -0.000184 -0.014138 3 H -0.000036 -0.000005 -0.009632 -0.001618 -0.000127 0.001291 4 C -0.045405 -0.045498 -0.042675 -0.025493 0.001131 -0.006231 5 H -0.001159 0.001628 0.000007 0.000423 -0.000005 -0.000047 6 C 0.387920 0.401845 -0.007787 0.000490 0.000075 -0.016027 7 H 0.444156 -0.017699 -0.000003 0.000014 0.000000 0.000596 8 H -0.017699 0.433107 -0.000082 0.000076 -0.000003 -0.005318 9 C -0.000003 -0.000082 5.429181 0.409499 0.393003 0.384705 10 H 0.000014 0.000076 0.409499 0.444331 -0.019353 -0.049729 11 H 0.000000 -0.000003 0.393003 -0.019353 0.455372 -0.047125 12 C 0.000596 -0.005318 0.384705 -0.049729 -0.047125 5.274654 13 H -0.000002 -0.000130 -0.039628 0.001707 -0.001585 0.406069 14 C -0.003305 -0.030066 -0.092595 0.001620 0.002328 0.468826 15 H 0.000074 0.000382 0.002169 0.000000 -0.000036 -0.044991 16 H -0.001114 -0.024164 0.002792 0.001367 -0.000021 -0.048552 13 14 15 16 1 C 0.000038 -0.012791 0.000034 0.000262 2 H 0.000292 0.001138 0.000018 0.000153 3 H -0.000013 0.000148 0.000000 -0.000023 4 C -0.000182 -0.037601 0.001036 -0.021264 5 H 0.000000 0.000014 -0.000004 -0.000096 6 C -0.000088 -0.025378 -0.001950 -0.045238 7 H -0.000002 -0.003305 0.000074 -0.001114 8 H -0.000130 -0.030066 0.000382 -0.024164 9 C -0.039628 -0.092595 0.002169 0.002792 10 H 0.001707 0.001620 0.000000 0.001367 11 H -0.001585 0.002328 -0.000036 -0.000021 12 C 0.406069 0.468826 -0.044991 -0.048552 13 H 0.446065 -0.037198 -0.001493 0.001720 14 C -0.037198 5.453814 0.388932 0.408966 15 H -0.001493 0.388932 0.459378 -0.020073 16 H 0.001720 0.408966 -0.020073 0.453346 Mulliken charges: 1 1 C -0.472198 2 H 0.272700 3 H 0.231336 4 C -0.272239 5 H 0.226703 6 C -0.508762 7 H 0.233827 8 H 0.282204 9 C -0.466329 10 H 0.274230 11 H 0.219728 12 C -0.267238 13 H 0.224429 14 C -0.486852 15 H 0.216524 16 H 0.291937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031838 4 C -0.045536 6 C 0.007269 9 C 0.027629 12 C -0.042809 14 C 0.021609 Electronic spatial extent (au): = 598.9878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1996 Y= -0.0931 Z= 0.1733 Tot= 0.2802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0227 YY= -35.3687 ZZ= -41.2386 XY= -1.8566 XZ= 5.6918 YZ= 1.2848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4794 YY= 4.1747 ZZ= -1.6953 XY= -1.8566 XZ= 5.6918 YZ= 1.2848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5997 YYY= -0.7228 ZZZ= 0.8874 XYY= -1.2571 XXY= -0.3455 XXZ= -0.4461 XZZ= -1.3537 YZZ= 0.0515 YYZ= 0.4376 XYZ= 0.7645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.2763 YYYY= -305.8333 ZZZZ= -84.7164 XXXY= -9.1220 XXXZ= 28.9529 YYYX= -5.3508 YYYZ= 6.3595 ZZZX= 10.4744 ZZZY= 1.9732 XXYY= -119.1195 XXZZ= -87.2972 YYZZ= -72.2637 XXYZ= 1.6970 YYXZ= 9.7677 ZZXY= -0.8071 N-N= 2.287162911367D+02 E-N=-9.953340693743D+02 KE= 2.312918292427D+02 TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Wed Oct 23 14:46:04 2013. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1