Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366780/Gau-16108.inp" -scrdir="/scratch/webmo-13362/366780/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16109. 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: EM64L-G09RevD.01 24-Apr-2013 14-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 5 B7 4 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 Variables: B1 1.43144 B2 1.37415 B3 2.15984 B4 1.50961 B5 1.09654 B6 1.10155 B7 1.09517 B8 1.08575 B9 1.09068 B10 1.09068 B11 1.08575 B12 1.50961 B13 1.09654 B14 1.10155 B15 1.09517 A1 104.8492 A2 73.38137 A3 133.12149 A4 111.07185 A5 111.00097 A6 112.23546 A7 84.70088 A8 129.07509 A9 129.07509 A10 116.30127 A11 124.4117 A12 111.07185 A13 111.00097 A14 112.23546 D1 -12.9624 D2 134.44962 D3 54.97656 D4 173.29041 D5 -66.0538 D6 -106.93141 D7 -153.73296 D8 -153.73296 D9 62.26219 D10 -144.27809 D11 154.56437 D12 -87.12178 D13 33.53401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4314 estimate D2E/DX2 ! ! R2 R(1,12) 1.0858 estimate D2E/DX2 ! ! R3 R(1,13) 1.5096 estimate D2E/DX2 ! ! R4 R(2,3) 1.3741 estimate D2E/DX2 ! ! R5 R(2,11) 1.0907 estimate D2E/DX2 ! ! R6 R(3,4) 1.4314 estimate D2E/DX2 ! ! R7 R(3,10) 1.0907 estimate D2E/DX2 ! ! R8 R(4,5) 1.5096 estimate D2E/DX2 ! ! R9 R(4,9) 1.0858 estimate D2E/DX2 ! ! R10 R(5,6) 1.0965 estimate D2E/DX2 ! ! R11 R(5,7) 1.1015 estimate D2E/DX2 ! ! R12 R(5,8) 1.0952 estimate D2E/DX2 ! ! R13 R(13,14) 1.0965 estimate D2E/DX2 ! ! R14 R(13,15) 1.1015 estimate D2E/DX2 ! ! R15 R(13,16) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,12) 116.3013 estimate D2E/DX2 ! ! A2 A(2,1,13) 124.4117 estimate D2E/DX2 ! ! A3 A(12,1,13) 114.2832 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.8492 estimate D2E/DX2 ! ! A5 A(1,2,11) 125.7173 estimate D2E/DX2 ! ! A6 A(3,2,11) 129.0751 estimate D2E/DX2 ! ! A7 A(2,3,4) 104.8492 estimate D2E/DX2 ! ! A8 A(2,3,10) 129.0751 estimate D2E/DX2 ! ! A9 A(4,3,10) 125.7173 estimate D2E/DX2 ! ! A10 A(3,4,5) 124.4117 estimate D2E/DX2 ! ! A11 A(3,4,9) 116.3013 estimate D2E/DX2 ! ! A12 A(5,4,9) 114.2832 estimate D2E/DX2 ! ! A13 A(4,5,6) 111.0719 estimate D2E/DX2 ! ! A14 A(4,5,7) 111.001 estimate D2E/DX2 ! ! A15 A(4,5,8) 112.2355 estimate D2E/DX2 ! ! A16 A(6,5,7) 106.519 estimate D2E/DX2 ! ! A17 A(6,5,8) 108.0108 estimate D2E/DX2 ! ! A18 A(7,5,8) 107.7579 estimate D2E/DX2 ! ! A19 A(1,13,14) 111.0719 estimate D2E/DX2 ! ! A20 A(1,13,15) 111.001 estimate D2E/DX2 ! ! A21 A(1,13,16) 112.2355 estimate D2E/DX2 ! ! A22 A(14,13,15) 106.519 estimate D2E/DX2 ! ! A23 A(14,13,16) 108.0108 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.7579 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 62.2622 estimate D2E/DX2 ! ! D2 D(12,1,2,11) -124.1072 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -144.2781 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 29.3525 estimate D2E/DX2 ! ! D5 D(2,1,13,14) 154.5644 estimate D2E/DX2 ! ! D6 D(2,1,13,15) -87.1218 estimate D2E/DX2 ! ! D7 D(2,1,13,16) 33.534 estimate D2E/DX2 ! ! D8 D(12,1,13,14) -51.5045 estimate D2E/DX2 ! ! D9 D(12,1,13,15) 66.8094 estimate D2E/DX2 ! ! D10 D(12,1,13,16) -172.5348 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 19.6044 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -153.733 estimate D2E/DX2 ! ! D13 D(11,2,3,4) -153.733 estimate D2E/DX2 ! ! D14 D(11,2,3,10) 32.9297 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -144.2781 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 62.2622 estimate D2E/DX2 ! ! D17 D(10,3,4,5) 29.3525 estimate D2E/DX2 ! ! D18 D(10,3,4,9) -124.1072 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 154.5644 estimate D2E/DX2 ! ! D20 D(3,4,5,7) -87.1218 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 33.534 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -51.5045 estimate D2E/DX2 ! ! D23 D(9,4,5,7) 66.8094 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -172.5348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.431437 3 6 0 1.328258 0.000000 1.783598 4 6 0 2.016886 0.464241 0.617715 5 6 0 3.371982 -0.031008 0.173444 6 1 0 3.503336 0.096519 -0.907709 7 1 0 4.179468 0.541521 0.656746 8 1 0 3.524673 -1.089231 0.410617 9 1 0 1.779006 1.470783 0.287339 10 1 0 1.798207 -0.374718 2.693712 11 1 0 -0.880061 0.098239 2.068158 12 1 0 0.453024 -0.861502 -0.481088 13 6 0 -1.011114 0.727145 -0.853136 14 1 0 -0.594633 0.968943 -1.838268 15 1 0 -1.898882 0.100494 -1.033637 16 1 0 -1.349421 1.660235 -0.390217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431437 0.000000 3 C 2.223846 1.374150 0.000000 4 C 2.159843 2.223846 1.431437 0.000000 5 C 3.376582 3.599135 2.601992 1.509613 0.000000 6 H 3.620305 4.213582 3.461706 2.161404 1.096543 7 H 4.265269 4.285014 3.113268 2.164314 1.101547 8 H 3.711920 3.827770 2.809936 2.174761 1.095172 9 H 2.326076 2.576242 2.145966 1.085755 2.192241 10 H 3.260375 2.228744 1.090675 2.249763 2.991096 11 H 2.249763 1.090675 2.228744 3.260375 4.656879 12 H 1.085755 2.145966 2.576242 2.326076 3.104585 13 C 1.509613 2.601992 3.599135 3.376582 4.565106 14 H 2.161404 3.461706 4.213582 3.620305 4.558610 15 H 2.164314 3.113268 4.285014 4.265269 5.408913 16 H 2.174761 2.809936 3.827770 3.711920 5.046747 6 7 8 9 10 6 H 0.000000 7 H 1.761448 0.000000 8 H 1.773257 1.774454 0.000000 9 H 2.507998 2.600425 3.101004 0.000000 10 H 4.012450 3.264832 2.950210 3.032635 0.000000 11 H 5.298108 5.271378 4.853784 3.482217 2.790722 12 H 3.225556 4.141199 3.206560 2.790746 3.482217 13 C 4.558610 5.408913 5.046747 3.104585 4.656879 14 H 4.291901 5.403687 5.124671 3.225556 5.298108 15 H 5.403687 6.324416 5.737270 4.141199 5.271378 16 H 5.124671 5.737270 5.653113 3.206560 4.853784 11 12 13 14 15 11 H 0.000000 12 H 3.032635 0.000000 13 C 2.991096 2.192241 0.000000 14 H 4.012450 2.507998 1.096543 0.000000 15 H 3.264832 2.600425 1.101547 1.761448 0.000000 16 H 2.950210 3.101004 1.095172 1.773257 1.774454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092123 1.075985 -0.140970 2 6 0 0.092123 0.680871 1.222463 3 6 0 -0.092123 -0.680871 1.222463 4 6 0 0.092123 -1.075985 -0.140970 5 6 0 -0.682886 -2.178007 -0.822029 6 1 0 -0.720218 -2.021482 -1.906701 7 1 0 -0.201166 -3.155803 -0.663077 8 1 0 -1.712108 -2.249024 -0.454524 9 1 0 1.073606 -0.891311 -0.566939 10 1 0 -0.422117 -1.329981 2.034456 11 1 0 0.422117 1.329981 2.034456 12 1 0 -1.073606 0.891311 -0.566939 13 6 0 0.682886 2.178007 -0.822029 14 1 0 0.720218 2.021482 -1.906701 15 1 0 0.201166 3.155803 -0.663077 16 1 0 1.712108 2.249024 -0.454524 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3145146 2.3208999 1.8189067 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3007901194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556200833 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19370 -10.19369 -10.17655 -10.17655 -10.17067 Alpha occ. eigenvalues -- -10.17003 -0.82340 -0.74521 -0.71124 -0.61608 Alpha occ. eigenvalues -- -0.58026 -0.51565 -0.45956 -0.43943 -0.42357 Alpha occ. eigenvalues -- -0.40598 -0.40213 -0.38182 -0.35539 -0.34689 Alpha occ. eigenvalues -- -0.33842 -0.22859 -0.21108 Alpha virt. eigenvalues -- 0.00047 0.02982 0.11318 0.12372 0.14525 Alpha virt. eigenvalues -- 0.15855 0.16739 0.17045 0.17196 0.18351 Alpha virt. eigenvalues -- 0.19778 0.20042 0.25636 0.25907 0.29753 Alpha virt. eigenvalues -- 0.33089 0.45028 0.49066 0.53190 0.53684 Alpha virt. eigenvalues -- 0.56331 0.56934 0.59282 0.59296 0.60537 Alpha virt. eigenvalues -- 0.64125 0.66985 0.69343 0.73601 0.74423 Alpha virt. eigenvalues -- 0.76056 0.77810 0.81958 0.83266 0.86213 Alpha virt. eigenvalues -- 0.86490 0.88527 0.89746 0.91269 0.91403 Alpha virt. eigenvalues -- 0.92943 0.94131 0.95451 0.97006 1.05435 Alpha virt. eigenvalues -- 1.06608 1.11579 1.14431 1.21979 1.37576 Alpha virt. eigenvalues -- 1.38469 1.46150 1.60551 1.63480 1.70670 Alpha virt. eigenvalues -- 1.76272 1.80961 1.82621 1.89404 1.92527 Alpha virt. eigenvalues -- 1.92880 1.99563 1.99892 2.05846 2.08188 Alpha virt. eigenvalues -- 2.15215 2.17131 2.18885 2.27955 2.28006 Alpha virt. eigenvalues -- 2.32925 2.33184 2.40090 2.42040 2.50849 Alpha virt. eigenvalues -- 2.56806 2.63198 2.67421 2.76426 2.87561 Alpha virt. eigenvalues -- 2.97698 4.14990 4.15007 4.20322 4.30652 Alpha virt. eigenvalues -- 4.43213 4.56968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035725 0.492407 -0.075582 0.126357 -0.001025 -0.001555 2 C 0.492407 4.935141 0.552252 -0.075582 0.006486 -0.000033 3 C -0.075582 0.552252 4.935141 0.492407 -0.050822 0.002967 4 C 0.126357 -0.075582 0.492407 5.035725 0.340717 -0.023816 5 C -0.001025 0.006486 -0.050822 0.340717 5.138287 0.368958 6 H -0.001555 -0.000033 0.002967 -0.023816 0.368958 0.561292 7 H 0.000946 -0.000158 -0.000830 -0.031596 0.358880 -0.029688 8 H -0.000776 0.000068 -0.003284 -0.034316 0.377188 -0.030293 9 H -0.014195 -0.027477 -0.024404 0.380935 -0.058453 -0.002523 10 H 0.009233 -0.044906 0.353765 -0.055537 -0.000723 -0.000078 11 H -0.055537 0.353765 -0.044906 0.009233 -0.000260 0.000004 12 H 0.380935 -0.024404 -0.027477 -0.014195 0.001483 0.000170 13 C 0.340717 -0.050822 0.006486 -0.001025 -0.000085 0.000018 14 H -0.023816 0.002967 -0.000033 -0.001555 0.000018 0.000040 15 H -0.031596 -0.000830 -0.000158 0.000946 -0.000004 -0.000003 16 H -0.034316 -0.003284 0.000068 -0.000776 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000946 -0.000776 -0.014195 0.009233 -0.055537 0.380935 2 C -0.000158 0.000068 -0.027477 -0.044906 0.353765 -0.024404 3 C -0.000830 -0.003284 -0.024404 0.353765 -0.044906 -0.027477 4 C -0.031596 -0.034316 0.380935 -0.055537 0.009233 -0.014195 5 C 0.358880 0.377188 -0.058453 -0.000723 -0.000260 0.001483 6 H -0.029688 -0.030293 -0.002523 -0.000078 0.000004 0.000170 7 H 0.576327 -0.030567 -0.000187 0.001088 0.000012 -0.000069 8 H -0.030567 0.562907 0.004585 0.000886 -0.000014 0.000232 9 H -0.000187 0.004585 0.574014 0.002886 -0.000237 -0.001717 10 H 0.001088 0.000886 0.002886 0.618202 0.000247 -0.000237 11 H 0.000012 -0.000014 -0.000237 0.000247 0.618202 0.002886 12 H -0.000069 0.000232 -0.001717 -0.000237 0.002886 0.574014 13 C -0.000004 0.000002 0.001483 -0.000260 -0.000723 -0.058453 14 H -0.000003 0.000000 0.000170 0.000004 -0.000078 -0.002523 15 H 0.000000 0.000000 -0.000069 0.000012 0.001088 -0.000187 16 H 0.000000 0.000000 0.000232 -0.000014 0.000886 0.004585 13 14 15 16 1 C 0.340717 -0.023816 -0.031596 -0.034316 2 C -0.050822 0.002967 -0.000830 -0.003284 3 C 0.006486 -0.000033 -0.000158 0.000068 4 C -0.001025 -0.001555 0.000946 -0.000776 5 C -0.000085 0.000018 -0.000004 0.000002 6 H 0.000018 0.000040 -0.000003 0.000000 7 H -0.000004 -0.000003 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.001483 0.000170 -0.000069 0.000232 10 H -0.000260 0.000004 0.000012 -0.000014 11 H -0.000723 -0.000078 0.001088 0.000886 12 H -0.058453 -0.002523 -0.000187 0.004585 13 C 5.138287 0.368958 0.358880 0.377188 14 H 0.368958 0.561292 -0.029688 -0.030293 15 H 0.358880 -0.029688 0.576327 -0.030567 16 H 0.377188 -0.030293 -0.030567 0.562907 Mulliken charges: 1 1 C -0.147920 2 C -0.115590 3 C -0.115590 4 C -0.147920 5 C -0.480646 6 H 0.154540 7 H 0.155848 8 H 0.153381 9 H 0.164957 10 H 0.115431 11 H 0.115431 12 H 0.164957 13 C -0.480646 14 H 0.154540 15 H 0.155848 16 H 0.153381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017037 2 C -0.000159 3 C -0.000159 4 C 0.017037 5 C -0.016878 13 C -0.016878 Electronic spatial extent (au): = 722.4868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6291 Tot= 0.6291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6362 YY= -36.2769 ZZ= -37.4612 XY= 0.8455 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1781 YY= 1.1812 ZZ= -0.0031 XY= 0.8455 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4717 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8389 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0522 XYZ= 1.9057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6508 YYYY= -617.2753 ZZZZ= -242.0918 XXXY= -68.3749 XXXZ= 0.0000 YYYX= -73.1048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.6004 XXZZ= -63.9467 YYZZ= -144.7786 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.1060 N-N= 2.213007901194D+02 E-N=-9.846943014303D+02 KE= 2.321903889114D+02 Symmetry A KE= 1.173313530211D+02 Symmetry B KE= 1.148590358903D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000019934 0.000020949 -0.000008488 2 6 0.000034579 0.000054840 0.000019194 3 6 -0.000034686 -0.000054913 -0.000018788 4 6 0.000023276 -0.000018696 -0.000004118 5 6 -0.000015302 -0.000017370 -0.000018595 6 1 0.000006573 0.000003567 -0.000000608 7 1 -0.000000814 0.000011381 0.000006478 8 1 0.000007494 0.000011073 0.000005373 9 1 -0.000002284 -0.000000764 0.000005216 10 1 -0.000000577 0.000027778 0.000013933 11 1 -0.000003811 -0.000030736 0.000002617 12 1 -0.000000582 -0.000001168 0.000005595 13 6 0.000020802 0.000021078 -0.000002150 14 1 -0.000005136 -0.000002598 -0.000004814 15 1 -0.000001427 -0.000012893 0.000001977 16 1 -0.000008171 -0.000011529 -0.000002820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054913 RMS 0.000018024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032137 RMS 0.000010200 Search for a saddle point. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00639 0.00639 0.01396 0.01396 0.01673 Eigenvalues --- 0.01673 0.02101 0.02101 0.02431 0.06961 Eigenvalues --- 0.06961 0.07188 0.07188 0.15091 0.15091 Eigenvalues --- 0.15894 0.15894 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22008 0.22008 Eigenvalues --- 0.22274 0.22274 0.31389 0.31389 0.33512 Eigenvalues --- 0.33512 0.34067 0.34067 0.34222 0.34222 Eigenvalues --- 0.34735 0.34735 0.35308 0.35308 0.40784 Eigenvalues --- 0.40784 0.50187 Eigenvectors required to have negative eigenvalues: D8 D10 D9 D5 D7 1 0.28868 0.28868 0.28868 0.28868 0.28868 D6 D19 D21 D20 D22 1 0.28868 0.28868 0.28868 0.28868 0.28868 RFO step: Lambda0=6.387816453D-03 Lambda=-1.48196668D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.11763289 RMS(Int)= 0.29226947 Iteration 2 RMS(Cart)= 0.11999965 RMS(Int)= 0.20514830 Iteration 3 RMS(Cart)= 0.12008093 RMS(Int)= 0.11810022 Iteration 4 RMS(Cart)= 0.12005830 RMS(Int)= 0.03232082 Iteration 5 RMS(Cart)= 0.04318860 RMS(Int)= 0.00147384 Iteration 6 RMS(Cart)= 0.00156500 RMS(Int)= 0.00000136 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000000 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70502 0.00001 0.00000 0.00000 0.00000 2.70502 R2 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R3 2.85276 0.00000 0.00000 0.00000 0.00000 2.85276 R4 2.59677 -0.00002 0.00000 0.00000 0.00000 2.59677 R5 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R6 2.70502 0.00001 0.00000 0.00000 0.00000 2.70502 R7 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R8 2.85276 0.00000 0.00000 0.00000 0.00000 2.85276 R9 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R10 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R11 2.08162 0.00001 0.00000 0.00000 0.00000 2.08162 R12 2.06957 -0.00001 0.00000 0.00000 0.00000 2.06957 R13 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R14 2.08162 0.00001 0.00000 0.00000 0.00000 2.08162 R15 2.06957 -0.00001 0.00000 0.00000 0.00000 2.06957 A1 2.02984 -0.00001 0.00000 0.00000 0.00000 2.02984 A2 2.17139 0.00002 0.00000 0.00000 0.00000 2.17139 A3 1.99462 -0.00001 0.00000 0.00000 0.00000 1.99462 A4 1.82996 0.00001 0.00000 0.00000 0.00000 1.82996 A5 2.19418 -0.00001 0.00000 0.00000 0.00000 2.19418 A6 2.25279 0.00000 0.00000 0.00000 0.00000 2.25279 A7 1.82996 0.00001 0.00000 0.00000 0.00000 1.82996 A8 2.25279 0.00000 0.00000 0.00000 0.00000 2.25279 A9 2.19418 -0.00001 0.00000 0.00000 0.00000 2.19418 A10 2.17139 0.00002 0.00000 0.00000 0.00000 2.17139 A11 2.02984 -0.00001 0.00000 0.00000 0.00000 2.02984 A12 1.99462 -0.00001 0.00000 0.00000 0.00000 1.99462 A13 1.93857 0.00001 0.00000 0.00000 0.00000 1.93857 A14 1.93733 -0.00002 0.00000 0.00000 0.00000 1.93733 A15 1.95888 0.00001 0.00000 0.00000 0.00000 1.95888 A16 1.85911 0.00000 0.00000 0.00000 0.00000 1.85911 A17 1.88514 0.00000 0.00000 0.00000 0.00000 1.88515 A18 1.88073 0.00000 0.00000 0.00000 0.00000 1.88073 A19 1.93857 0.00001 0.00000 0.00000 0.00000 1.93857 A20 1.93733 -0.00002 0.00000 0.00000 0.00000 1.93733 A21 1.95888 0.00001 0.00000 0.00000 0.00000 1.95888 A22 1.85911 0.00000 0.00000 0.00000 0.00000 1.85911 A23 1.88514 0.00000 0.00000 0.00000 0.00000 1.88515 A24 1.88073 0.00000 0.00000 0.00000 0.00000 1.88073 D1 1.08668 -0.00001 0.00000 0.00000 0.00000 1.08668 D2 -2.16608 0.00000 0.00000 0.00000 0.00000 -2.16608 D3 -2.51813 -0.00002 0.00000 -0.00001 -0.00001 -2.51813 D4 0.51230 0.00000 0.00000 0.00000 0.00000 0.51230 D5 2.69766 0.00001 0.00000 0.86603 0.86603 -2.71950 D6 -1.52056 0.00000 0.00000 0.86603 0.86603 -0.65454 D7 0.58528 -0.00001 0.00000 0.86603 0.86603 1.45130 D8 -0.89892 0.00000 0.00000 0.86602 0.86602 -0.03290 D9 1.16604 0.00000 0.00000 0.86602 0.86602 2.03207 D10 -3.01130 -0.00001 0.00000 0.86602 0.86602 -2.14528 D11 0.34216 -0.00001 0.00000 0.00000 0.00000 0.34216 D12 -2.68315 -0.00002 0.00000 -0.00001 -0.00001 -2.68315 D13 -2.68315 -0.00002 0.00000 -0.00001 -0.00001 -2.68315 D14 0.57473 -0.00003 0.00000 -0.00001 -0.00001 0.57472 D15 -2.51813 -0.00002 0.00000 -0.00001 -0.00001 -2.51813 D16 1.08668 -0.00001 0.00000 0.00000 0.00000 1.08668 D17 0.51230 0.00000 0.00000 0.00000 0.00000 0.51230 D18 -2.16608 0.00000 0.00000 0.00000 0.00000 -2.16608 D19 2.69766 0.00001 0.00000 0.86603 0.86603 -2.71950 D20 -1.52056 0.00000 0.00000 0.86603 0.86603 -0.65454 D21 0.58528 -0.00001 0.00000 0.86603 0.86603 1.45130 D22 -0.89892 0.00000 0.00000 0.86602 0.86602 -0.03290 D23 1.16604 0.00000 0.00000 0.86602 0.86602 2.03207 D24 -3.01130 -0.00001 0.00000 0.86602 0.86602 -2.14528 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 1.503839 0.001800 NO RMS Displacement 0.496026 0.001200 NO Predicted change in Energy= 2.876728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012008 -0.038547 -0.007529 2 6 0 0.002531 -0.025024 1.423813 3 6 0 1.327566 0.026263 1.784286 4 6 0 2.006717 0.504028 0.618308 5 6 0 3.381699 0.053861 0.187370 6 1 0 3.867042 0.812738 -0.437893 7 1 0 4.037733 -0.100347 1.058716 8 1 0 3.352490 -0.883191 -0.378741 9 1 0 1.734900 1.498156 0.276713 10 1 0 1.804680 -0.322622 2.700918 11 1 0 -0.884695 0.047382 2.054018 12 1 0 0.498970 -0.887635 -0.477402 13 6 0 -1.018993 0.643515 -0.873993 14 1 0 -1.076381 0.173145 -1.862864 15 1 0 -2.023794 0.562601 -0.429884 16 1 0 -0.801742 1.707337 -1.017127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431437 0.000000 3 C 2.223847 1.374150 0.000000 4 C 2.159844 2.223847 1.431437 0.000000 5 C 3.376587 3.599137 2.601993 1.509613 0.000000 6 H 3.971295 4.370610 3.464905 2.161405 1.096543 7 H 4.164992 4.052385 2.808467 2.164314 1.101547 8 H 3.465550 3.899727 3.099373 2.174761 1.095172 9 H 2.326072 2.576240 2.145965 1.085755 2.192241 10 H 3.260377 2.228744 1.090675 2.249763 2.991096 11 H 2.249763 1.090675 2.228744 3.260377 4.656881 12 H 1.085755 2.145965 2.576240 2.326072 3.104587 13 C 1.509613 2.601993 3.599137 3.376587 4.565115 14 H 2.161405 3.464905 4.370610 3.971295 4.908376 15 H 2.164314 2.808467 4.052385 4.164992 5.464355 16 H 2.174761 3.099373 3.899727 3.465550 4.656820 6 7 8 9 10 6 H 0.000000 7 H 1.761448 0.000000 8 H 1.773257 1.774454 0.000000 9 H 2.350849 2.910289 2.952462 0.000000 10 H 3.923585 2.780785 3.492028 3.032635 0.000000 11 H 5.419815 5.024217 4.973733 3.482217 2.790720 12 H 3.773160 3.937299 2.855228 2.790737 3.482217 13 C 4.908376 5.464355 4.656820 3.104587 4.656881 14 H 5.184307 5.896150 4.788878 3.773160 5.419815 15 H 5.896150 6.276746 5.567527 3.937299 5.024217 16 H 4.788878 5.567527 4.937206 2.855228 4.973733 11 12 13 14 15 11 H 0.000000 12 H 3.032635 0.000000 13 C 2.991096 2.192241 0.000000 14 H 3.923585 2.350849 1.096543 0.000000 15 H 2.780785 2.910289 1.101547 1.761448 0.000000 16 H 3.492028 2.952462 1.095172 1.773257 1.774454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370437 1.014400 -0.142237 2 6 0 -0.089231 0.681256 1.221196 3 6 0 0.089231 -0.681256 1.221196 4 6 0 0.370437 -1.014400 -0.142237 5 6 0 -0.089231 -2.280813 -0.823293 6 1 0 0.560327 -2.530868 -1.670614 7 1 0 -0.047187 -3.138018 -0.132760 8 1 0 -1.116146 -2.201867 -1.195603 9 1 0 1.269409 -0.579358 -0.568208 10 1 0 -0.059428 -1.394094 2.033190 11 1 0 0.059428 1.394094 2.033190 12 1 0 -1.269409 0.579358 -0.568208 13 6 0 0.089231 2.280813 -0.823293 14 1 0 -0.560327 2.530868 -1.670614 15 1 0 0.047187 3.138018 -0.132760 16 1 0 1.116146 2.201867 -1.195603 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3224950 2.3194227 1.8187516 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3182017393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.24D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992293 0.000000 0.000000 -0.123916 Ang= -14.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555307835 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001061610 -0.001733915 0.000304492 2 6 -0.000791321 0.000439529 -0.000999829 3 6 0.001209176 -0.000157830 -0.000576208 4 6 0.000630628 0.001443366 0.001321058 5 6 0.002450900 0.006033447 0.000998580 6 1 -0.000123455 -0.001914677 -0.001614837 7 1 -0.002245105 -0.002792409 -0.000143543 8 1 0.000837605 -0.001931591 0.000332948 9 1 -0.001719393 -0.000929406 0.000111940 10 1 0.000227924 0.000144520 -0.000112372 11 1 -0.000132367 -0.000080100 -0.000248044 12 1 0.001366321 0.000691381 0.001219753 13 6 -0.002099891 -0.005796813 -0.002322494 14 1 0.000719929 0.002316792 -0.000634905 15 1 0.001787693 0.002484044 0.001868778 16 1 -0.001057035 0.001783662 0.000494681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033447 RMS 0.001791891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983409 RMS 0.001351505 Search for a saddle point. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00007 0.00639 0.01395 0.01396 0.01673 Eigenvalues --- 0.01673 0.02101 0.02101 0.02429 0.06946 Eigenvalues --- 0.06961 0.07155 0.07188 0.15081 0.15091 Eigenvalues --- 0.15893 0.15894 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22002 0.22008 Eigenvalues --- 0.22240 0.22274 0.31386 0.31389 0.33509 Eigenvalues --- 0.33512 0.34067 0.34067 0.34216 0.34222 Eigenvalues --- 0.34735 0.34735 0.35307 0.35308 0.40781 Eigenvalues --- 0.40784 0.50185 Eigenvectors required to have negative eigenvalues: D9 D23 D22 D8 D24 1 0.30521 0.30521 0.29194 0.29194 0.29039 D10 D20 D6 D19 D5 1 0.29039 0.28997 0.28997 0.27671 0.27671 RFO step: Lambda0=1.606578405D-04 Lambda=-1.18164771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13289209 RMS(Int)= 0.02652219 Iteration 2 RMS(Cart)= 0.03767446 RMS(Int)= 0.00114028 Iteration 3 RMS(Cart)= 0.00126515 RMS(Int)= 0.00006075 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00006074 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006074 ClnCor: largest displacement from symmetrization is 6.80D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70502 -0.00093 0.00000 -0.00164 -0.00164 2.70338 R2 2.05178 -0.00045 0.00000 -0.00093 -0.00093 2.05084 R3 2.85276 0.00114 0.00000 0.00262 0.00262 2.85538 R4 2.59677 0.00130 0.00000 0.00187 0.00187 2.59864 R5 2.06108 -0.00004 0.00000 -0.00008 -0.00008 2.06099 R6 2.70502 -0.00093 0.00000 -0.00164 -0.00164 2.70338 R7 2.06108 -0.00004 0.00000 -0.00008 -0.00008 2.06099 R8 2.85276 0.00114 0.00000 0.00262 0.00262 2.85538 R9 2.05178 -0.00045 0.00000 -0.00093 -0.00093 2.05084 R10 2.07217 -0.00046 0.00000 -0.00097 -0.00097 2.07120 R11 2.08162 -0.00106 0.00000 -0.00228 -0.00228 2.07934 R12 2.06957 0.00145 0.00000 0.00307 0.00307 2.07265 R13 2.07217 -0.00046 0.00000 -0.00097 -0.00097 2.07120 R14 2.08162 -0.00106 0.00000 -0.00228 -0.00228 2.07934 R15 2.06957 0.00145 0.00000 0.00307 0.00307 2.07265 A1 2.02984 0.00016 0.00000 0.00299 0.00286 2.03270 A2 2.17139 -0.00298 0.00000 -0.00719 -0.00730 2.16410 A3 1.99462 0.00289 0.00000 0.01539 0.01530 2.00992 A4 1.82996 0.00119 0.00000 0.00364 0.00362 1.83358 A5 2.19418 -0.00098 0.00000 -0.00412 -0.00414 2.19004 A6 2.25279 -0.00024 0.00000 -0.00082 -0.00084 2.25195 A7 1.82996 0.00119 0.00000 0.00364 0.00362 1.83358 A8 2.25279 -0.00024 0.00000 -0.00082 -0.00084 2.25195 A9 2.19418 -0.00098 0.00000 -0.00412 -0.00414 2.19004 A10 2.17139 -0.00298 0.00000 -0.00719 -0.00730 2.16410 A11 2.02984 0.00016 0.00000 0.00299 0.00286 2.03270 A12 1.99462 0.00289 0.00000 0.01539 0.01530 2.00992 A13 1.93857 0.00263 0.00000 0.01746 0.01743 1.95600 A14 1.93733 -0.00169 0.00000 -0.00840 -0.00852 1.92881 A15 1.95888 0.00005 0.00000 -0.00468 -0.00477 1.95411 A16 1.85911 0.00177 0.00000 0.01761 0.01754 1.87665 A17 1.88515 -0.00125 0.00000 -0.00442 -0.00442 1.88073 A18 1.88073 -0.00153 0.00000 -0.01729 -0.01745 1.86328 A19 1.93857 0.00263 0.00000 0.01746 0.01743 1.95600 A20 1.93733 -0.00169 0.00000 -0.00840 -0.00852 1.92881 A21 1.95888 0.00005 0.00000 -0.00468 -0.00477 1.95411 A22 1.85911 0.00177 0.00000 0.01761 0.01754 1.87665 A23 1.88515 -0.00125 0.00000 -0.00442 -0.00442 1.88073 A24 1.88073 -0.00153 0.00000 -0.01729 -0.01745 1.86328 D1 1.08668 -0.00057 0.00000 -0.02007 -0.02005 1.06663 D2 -2.16608 -0.00089 0.00000 -0.03145 -0.03141 -2.19749 D3 -2.51813 0.00041 0.00000 0.01210 0.01206 -2.50607 D4 0.51230 0.00008 0.00000 0.00072 0.00069 0.51299 D5 -2.71950 -0.00108 0.00000 -0.26774 -0.26780 -2.98730 D6 -0.65454 0.00174 0.00000 -0.23991 -0.23998 -0.89452 D7 1.45130 -0.00137 0.00000 -0.27119 -0.27116 1.18015 D8 -0.03290 -0.00073 0.00000 -0.23890 -0.23889 -0.27178 D9 2.03207 0.00209 0.00000 -0.21106 -0.21107 1.82100 D10 -2.14528 -0.00102 0.00000 -0.24234 -0.24224 -2.38752 D11 0.34216 -0.00108 0.00000 -0.03137 -0.03138 0.31078 D12 -2.68315 -0.00068 0.00000 -0.01919 -0.01919 -2.70234 D13 -2.68315 -0.00068 0.00000 -0.01919 -0.01919 -2.70234 D14 0.57472 -0.00028 0.00000 -0.00701 -0.00700 0.56772 D15 -2.51813 0.00041 0.00000 0.01210 0.01206 -2.50607 D16 1.08668 -0.00057 0.00000 -0.02007 -0.02005 1.06663 D17 0.51230 0.00008 0.00000 0.00072 0.00069 0.51299 D18 -2.16608 -0.00089 0.00000 -0.03145 -0.03141 -2.19749 D19 -2.71950 -0.00108 0.00000 -0.26774 -0.26780 -2.98730 D20 -0.65454 0.00174 0.00000 -0.23991 -0.23998 -0.89452 D21 1.45130 -0.00137 0.00000 -0.27119 -0.27116 1.18015 D22 -0.03290 -0.00073 0.00000 -0.23890 -0.23889 -0.27178 D23 2.03207 0.00209 0.00000 -0.21106 -0.21107 1.82100 D24 -2.14528 -0.00102 0.00000 -0.24234 -0.24224 -2.38752 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.507137 0.001800 NO RMS Displacement 0.163497 0.001200 NO Predicted change in Energy=-4.684232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010859 -0.026042 -0.016688 2 6 0 0.004968 -0.030367 1.413861 3 6 0 1.329768 0.034734 1.776742 4 6 0 2.013201 0.495119 0.607345 5 6 0 3.388230 0.025613 0.192639 6 1 0 3.789859 0.612884 -0.641080 7 1 0 4.095123 0.114296 1.031198 8 1 0 3.387675 -1.028497 -0.110376 9 1 0 1.727456 1.473153 0.233727 10 1 0 1.807343 -0.304776 2.696595 11 1 0 -0.883405 0.032202 2.043428 12 1 0 0.523994 -0.850780 -0.500723 13 6 0 -1.029656 0.668979 -0.863681 14 1 0 -0.928479 0.420675 -1.926409 15 1 0 -2.042170 0.374259 -0.549518 16 1 0 -0.974038 1.760210 -0.768349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430568 0.000000 3 C 2.227017 1.375142 0.000000 4 C 2.161112 2.227017 1.430568 0.000000 5 C 3.384246 3.597357 2.597447 1.511000 0.000000 6 H 3.883161 4.354533 3.497452 2.174614 1.096030 7 H 4.218883 4.110563 2.865197 2.158489 1.100338 8 H 3.523717 3.842170 2.987752 2.173870 1.096798 9 H 2.292815 2.572985 2.146648 1.085260 2.203459 10 H 3.266030 2.229184 1.090631 2.246592 2.979623 11 H 2.246592 1.090631 2.229184 3.266030 4.655355 12 H 1.085260 2.146648 2.572985 2.292815 3.074519 13 C 1.511000 2.597447 3.597357 3.384246 4.587750 14 H 2.174614 3.497452 4.354533 3.883161 4.824979 15 H 2.158489 2.865197 4.110563 4.218883 5.491958 16 H 2.173870 2.987752 3.842170 3.523717 4.791837 6 7 8 9 10 6 H 0.000000 7 H 1.771522 0.000000 8 H 1.771308 1.763421 0.000000 9 H 2.399762 2.843994 3.022084 0.000000 10 H 3.989054 2.860613 3.301562 3.038607 0.000000 11 H 5.420625 5.081052 4.899600 3.488259 2.789320 12 H 3.581604 4.003888 2.895622 2.718161 3.488259 13 C 4.824979 5.491958 4.791837 3.074519 4.655355 14 H 4.894051 5.837627 4.901762 3.581604 5.420625 15 H 5.837627 6.342918 5.625282 4.003888 5.081052 16 H 4.901762 5.625282 5.218655 2.895622 4.899600 11 12 13 14 15 11 H 0.000000 12 H 3.038607 0.000000 13 C 2.979623 2.203459 0.000000 14 H 3.989054 2.399762 1.096030 0.000000 15 H 2.860613 2.843994 1.100338 1.771522 0.000000 16 H 3.301562 3.022084 1.096798 1.771308 1.763421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083534 1.077322 -0.150285 2 6 0 0.083534 0.682478 1.214527 3 6 0 -0.083534 -0.682478 1.214527 4 6 0 0.083534 -1.077322 -0.150285 5 6 0 -0.705557 -2.182671 -0.812599 6 1 0 -0.317188 -2.426381 -1.808117 7 1 0 -0.665644 -3.100818 -0.207491 8 1 0 -1.765237 -1.921595 -0.921620 9 1 0 1.047984 -0.865349 -0.600500 10 1 0 -0.402498 -1.335317 2.027877 11 1 0 0.402498 1.335317 2.027877 12 1 0 -1.047984 0.865349 -0.600500 13 6 0 0.705557 2.182671 -0.812599 14 1 0 0.317188 2.426381 -1.808117 15 1 0 0.665644 3.100818 -0.207491 16 1 0 1.765237 1.921595 -0.921620 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3975379 2.3038383 1.8143793 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2924013457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.17D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991086 0.000000 0.000000 0.133222 Ang= 15.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555801550 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001858457 -0.003665824 -0.000582723 2 6 -0.000012398 0.001602121 -0.001469895 3 6 0.000855707 -0.001033601 -0.001710839 4 6 0.001586538 0.003482508 0.001608330 5 6 -0.000862897 0.000983560 -0.001526522 6 1 -0.000343562 -0.000409822 0.000574781 7 1 -0.000252905 -0.000414506 0.000617700 8 1 0.000374987 -0.000701921 0.000412591 9 1 0.000535925 0.000133263 0.000941824 10 1 0.000023614 -0.000356539 -0.000108697 11 1 0.000001032 0.000373154 0.000015740 12 1 -0.000909198 -0.000384906 0.000466061 13 6 0.001571781 -0.000505664 -0.001147197 14 1 -0.000012010 0.000170112 0.000766342 15 1 -0.000112154 0.000168400 0.000759205 16 1 -0.000586002 0.000559665 0.000383298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665824 RMS 0.001106236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004926384 RMS 0.001421295 Search for a saddle point. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00319 0.00639 0.01396 0.01402 0.01673 Eigenvalues --- 0.01706 0.02101 0.02156 0.02665 0.06927 Eigenvalues --- 0.06960 0.07151 0.07187 0.15076 0.15089 Eigenvalues --- 0.15893 0.15894 0.15974 0.15995 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.22008 0.22024 Eigenvalues --- 0.22234 0.22273 0.31388 0.31389 0.33509 Eigenvalues --- 0.33512 0.34067 0.34067 0.34215 0.34222 Eigenvalues --- 0.34735 0.34735 0.35307 0.35308 0.40781 Eigenvalues --- 0.40784 0.50185 Eigenvectors required to have negative eigenvalues: D23 D9 D24 D10 D22 1 0.29241 0.29241 0.29007 0.29007 0.28323 D8 D20 D6 D21 D7 1 0.28323 0.26758 0.26758 0.26524 0.26524 RFO step: Lambda0=1.099930554D-03 Lambda=-1.63909952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10861525 RMS(Int)= 0.00913363 Iteration 2 RMS(Cart)= 0.00951920 RMS(Int)= 0.00004728 Iteration 3 RMS(Cart)= 0.00005634 RMS(Int)= 0.00001722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 ClnCor: largest displacement from symmetrization is 4.75D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70338 -0.00067 0.00000 -0.00102 -0.00102 2.70236 R2 2.05084 -0.00035 0.00000 -0.00060 -0.00060 2.05025 R3 2.85538 -0.00084 0.00000 -0.00027 -0.00027 2.85510 R4 2.59864 0.00214 0.00000 0.00204 0.00204 2.60068 R5 2.06099 0.00003 0.00000 0.00001 0.00001 2.06100 R6 2.70338 -0.00067 0.00000 -0.00102 -0.00102 2.70236 R7 2.06099 0.00003 0.00000 0.00001 0.00001 2.06100 R8 2.85538 -0.00084 0.00000 -0.00027 -0.00027 2.85510 R9 2.05084 -0.00035 0.00000 -0.00060 -0.00060 2.05025 R10 2.07120 -0.00078 0.00000 -0.00108 -0.00108 2.07011 R11 2.07934 0.00027 0.00000 -0.00031 -0.00031 2.07903 R12 2.07265 0.00056 0.00000 0.00140 0.00140 2.07405 R13 2.07120 -0.00078 0.00000 -0.00108 -0.00108 2.07011 R14 2.07934 0.00027 0.00000 -0.00031 -0.00031 2.07903 R15 2.07265 0.00056 0.00000 0.00140 0.00140 2.07405 A1 2.03270 0.00023 0.00000 0.00091 0.00091 2.03361 A2 2.16410 -0.00120 0.00000 -0.00387 -0.00388 2.16021 A3 2.00992 0.00081 0.00000 0.00560 0.00560 2.01551 A4 1.83358 0.00493 0.00000 0.00947 0.00941 1.84300 A5 2.19004 -0.00204 0.00000 -0.00342 -0.00347 2.18657 A6 2.25195 -0.00268 0.00000 -0.00391 -0.00396 2.24799 A7 1.83358 0.00493 0.00000 0.00947 0.00941 1.84300 A8 2.25195 -0.00268 0.00000 -0.00391 -0.00396 2.24799 A9 2.19004 -0.00204 0.00000 -0.00342 -0.00347 2.18657 A10 2.16410 -0.00120 0.00000 -0.00387 -0.00388 2.16021 A11 2.03270 0.00023 0.00000 0.00091 0.00091 2.03361 A12 2.00992 0.00081 0.00000 0.00560 0.00560 2.01551 A13 1.95600 0.00019 0.00000 0.00587 0.00586 1.96186 A14 1.92881 -0.00076 0.00000 -0.00449 -0.00450 1.92431 A15 1.95411 0.00039 0.00000 -0.00078 -0.00079 1.95332 A16 1.87665 0.00045 0.00000 0.00629 0.00629 1.88293 A17 1.88073 0.00010 0.00000 -0.00007 -0.00007 1.88065 A18 1.86328 -0.00037 0.00000 -0.00704 -0.00706 1.85622 A19 1.95600 0.00019 0.00000 0.00587 0.00586 1.96186 A20 1.92881 -0.00076 0.00000 -0.00449 -0.00450 1.92431 A21 1.95411 0.00039 0.00000 -0.00078 -0.00079 1.95332 A22 1.87665 0.00045 0.00000 0.00629 0.00629 1.88293 A23 1.88073 0.00010 0.00000 -0.00007 -0.00007 1.88065 A24 1.86328 -0.00037 0.00000 -0.00704 -0.00706 1.85622 D1 1.06663 0.00002 0.00000 -0.00498 -0.00498 1.06164 D2 -2.19749 0.00159 0.00000 0.01197 0.01198 -2.18551 D3 -2.50607 -0.00017 0.00000 0.00354 0.00353 -2.50255 D4 0.51299 0.00140 0.00000 0.02049 0.02049 0.53349 D5 -2.98730 0.00026 0.00000 0.15237 0.15237 -2.83494 D6 -0.89452 0.00044 0.00000 0.16117 0.16116 -0.73336 D7 1.18015 -0.00029 0.00000 0.14881 0.14881 1.32896 D8 -0.27178 -0.00004 0.00000 0.15979 0.15979 -0.11199 D9 1.82100 0.00013 0.00000 0.16859 0.16858 1.98958 D10 -2.38752 -0.00059 0.00000 0.15623 0.15624 -2.23128 D11 0.31078 0.00418 0.00000 0.04107 0.04107 0.35185 D12 -2.70234 0.00245 0.00000 0.02319 0.02319 -2.67915 D13 -2.70234 0.00245 0.00000 0.02319 0.02319 -2.67915 D14 0.56772 0.00072 0.00000 0.00531 0.00531 0.57303 D15 -2.50607 -0.00017 0.00000 0.00354 0.00353 -2.50255 D16 1.06663 0.00002 0.00000 -0.00498 -0.00498 1.06164 D17 0.51299 0.00140 0.00000 0.02049 0.02049 0.53349 D18 -2.19749 0.00159 0.00000 0.01197 0.01198 -2.18551 D19 -2.98730 0.00026 0.00000 0.15237 0.15237 -2.83494 D20 -0.89452 0.00044 0.00000 0.16117 0.16116 -0.73336 D21 1.18015 -0.00029 0.00000 0.14881 0.14881 1.32896 D22 -0.27178 -0.00004 0.00000 0.15979 0.15979 -0.11199 D23 1.82100 0.00013 0.00000 0.16859 0.16858 1.98958 D24 -2.38752 -0.00059 0.00000 0.15623 0.15624 -2.23128 Item Value Threshold Converged? Maximum Force 0.004926 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.293335 0.001800 NO RMS Displacement 0.108993 0.001200 NO Predicted change in Energy=-1.678924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000274 -0.049240 -0.025993 2 6 0 0.006948 -0.026018 1.403826 3 6 0 1.333242 0.034061 1.766206 4 6 0 2.025396 0.519033 0.612645 5 6 0 3.401184 0.050409 0.199993 6 1 0 3.881750 0.736594 -0.505861 7 1 0 4.053395 -0.038978 1.081479 8 1 0 3.373017 -0.943080 -0.265603 9 1 0 1.740722 1.502992 0.255027 10 1 0 1.806710 -0.311384 2.685977 11 1 0 -0.878313 0.041816 2.037227 12 1 0 0.504738 -0.884657 -0.499434 13 6 0 -1.042363 0.644348 -0.871966 14 1 0 -1.063063 0.268183 -1.900603 15 1 0 -2.043133 0.498754 -0.438781 16 1 0 -0.879229 1.728826 -0.915429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430027 0.000000 3 C 2.235438 1.376221 0.000000 4 C 2.198667 2.235438 1.430027 0.000000 5 C 3.410413 3.602207 2.594161 1.510855 0.000000 6 H 3.989727 4.386636 3.485790 2.178174 1.095456 7 H 4.202242 4.059287 2.805961 2.154985 1.100176 8 H 3.497922 3.867612 3.040351 2.173747 1.097540 9 H 2.349354 2.581392 2.146499 1.084945 2.206844 10 H 3.269357 2.228113 1.090635 2.244130 2.975460 11 H 2.244130 1.090635 2.228113 3.269357 4.657209 12 H 1.084945 2.146499 2.581392 2.349354 3.122970 13 C 1.510855 2.594161 3.602207 3.410413 4.609443 14 H 2.178174 3.485790 4.386636 3.989727 4.938566 15 H 2.154985 2.805961 4.059287 4.202242 5.499966 16 H 2.173747 3.040351 3.867612 3.497922 4.731087 6 7 8 9 10 6 H 0.000000 7 H 1.774999 0.000000 8 H 1.771395 1.759245 0.000000 9 H 2.397982 2.899854 2.986421 0.000000 10 H 3.948656 2.774205 3.400615 3.034111 0.000000 11 H 5.441343 5.024115 4.934253 3.488641 2.784775 12 H 3.746026 3.975855 2.878387 2.792443 3.488641 13 C 4.938566 5.499966 4.731087 3.122970 4.657209 14 H 5.159060 5.930034 4.880491 3.746026 5.441343 15 H 5.930034 6.306187 5.607455 3.975855 5.024115 16 H 4.880491 5.607455 5.063888 2.878387 4.934253 11 12 13 14 15 11 H 0.000000 12 H 3.034111 0.000000 13 C 2.975460 2.206844 0.000000 14 H 3.948656 2.397982 1.095456 0.000000 15 H 2.774205 2.899854 1.100176 1.774999 0.000000 16 H 3.400615 2.986421 1.097540 1.771395 1.759245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383436 1.030296 -0.149477 2 6 0 -0.092749 0.681831 1.206639 3 6 0 0.092749 -0.681831 1.206639 4 6 0 0.383436 -1.030296 -0.149477 5 6 0 -0.092749 -2.302855 -0.810177 6 1 0 0.469812 -2.536385 -1.720678 7 1 0 0.013372 -3.153065 -0.120056 8 1 0 -1.156074 -2.252606 -1.077402 9 1 0 1.269500 -0.581210 -0.585731 10 1 0 -0.053157 -1.391373 2.021959 11 1 0 0.053157 1.391373 2.021959 12 1 0 -1.269500 0.581210 -0.585731 13 6 0 0.092749 2.302855 -0.810177 14 1 0 -0.469812 2.536385 -1.720678 15 1 0 -0.013372 3.153065 -0.120056 16 1 0 1.156074 2.252606 -1.077402 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4270599 2.2758545 1.8035016 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8339424613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.27D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991119 0.000000 0.000000 -0.132977 Ang= -15.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556032763 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002837470 0.001066243 0.001298356 2 6 -0.000664367 0.000233686 -0.002877028 3 6 0.001983787 0.000655806 -0.002099473 4 6 0.001942634 -0.001669499 0.002076724 5 6 -0.000030254 0.001867728 0.001213910 6 1 -0.000223123 -0.000383170 0.000072898 7 1 0.000101858 -0.000516022 0.000231206 8 1 -0.000154004 -0.000378946 0.000039540 9 1 -0.001640179 -0.001281711 -0.001251049 10 1 0.000275513 -0.000587818 -0.000095521 11 1 -0.000244964 0.000608413 -0.000019702 12 1 0.001922616 0.001472117 0.000185771 13 6 -0.000396987 -0.002155754 0.000397528 14 1 0.000126647 0.000318131 0.000290982 15 1 -0.000244465 0.000419883 0.000306668 16 1 0.000082755 0.000330914 0.000229192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877028 RMS 0.001148179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998570 RMS 0.001199546 Search for a saddle point. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01131 0.00639 0.01197 0.01396 0.01673 Eigenvalues --- 0.01826 0.02101 0.02176 0.03473 0.06864 Eigenvalues --- 0.06960 0.07078 0.07186 0.15050 0.15087 Eigenvalues --- 0.15886 0.15894 0.15983 0.15991 0.15993 Eigenvalues --- 0.15996 0.16000 0.16008 0.21392 0.22008 Eigenvalues --- 0.22206 0.22273 0.31387 0.31389 0.33511 Eigenvalues --- 0.33512 0.34061 0.34067 0.34209 0.34222 Eigenvalues --- 0.34734 0.34735 0.35304 0.35308 0.40689 Eigenvalues --- 0.40784 0.50143 Eigenvectors required to have negative eigenvalues: D9 D23 D10 D24 D8 1 0.31783 0.31783 0.28781 0.28781 0.28413 D22 D20 D6 D2 D18 1 0.28413 0.22555 0.22555 -0.19692 -0.19692 RFO step: Lambda0=7.082991808D-04 Lambda=-1.18271224D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06413184 RMS(Int)= 0.00185326 Iteration 2 RMS(Cart)= 0.00226483 RMS(Int)= 0.00003350 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00003342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 ClnCor: largest displacement from symmetrization is 5.75D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 -0.00272 0.00000 -0.00421 -0.00421 2.69815 R2 2.05025 -0.00032 0.00000 -0.00076 -0.00076 2.04949 R3 2.85510 -0.00089 0.00000 -0.00292 -0.00292 2.85218 R4 2.60068 0.00213 0.00000 0.00374 0.00374 2.60442 R5 2.06100 0.00023 0.00000 0.00041 0.00041 2.06141 R6 2.70236 -0.00272 0.00000 -0.00421 -0.00421 2.69815 R7 2.06100 0.00023 0.00000 0.00041 0.00041 2.06141 R8 2.85510 -0.00089 0.00000 -0.00292 -0.00292 2.85218 R9 2.05025 -0.00032 0.00000 -0.00076 -0.00076 2.04949 R10 2.07011 -0.00038 0.00000 -0.00137 -0.00137 2.06874 R11 2.07903 0.00029 0.00000 0.00107 0.00107 2.08010 R12 2.07405 0.00033 0.00000 0.00077 0.00077 2.07482 R13 2.07011 -0.00038 0.00000 -0.00137 -0.00137 2.06874 R14 2.07903 0.00029 0.00000 0.00107 0.00107 2.08010 R15 2.07405 0.00033 0.00000 0.00077 0.00077 2.07482 A1 2.03361 0.00068 0.00000 0.00333 0.00332 2.03692 A2 2.16021 -0.00181 0.00000 -0.00468 -0.00469 2.15552 A3 2.01551 0.00115 0.00000 0.00499 0.00498 2.02049 A4 1.84300 0.00300 0.00000 0.01620 0.01610 1.85909 A5 2.18657 -0.00190 0.00000 -0.00724 -0.00735 2.17922 A6 2.24799 -0.00113 0.00000 -0.00628 -0.00639 2.24160 A7 1.84300 0.00300 0.00000 0.01620 0.01610 1.85909 A8 2.24799 -0.00113 0.00000 -0.00628 -0.00639 2.24160 A9 2.18657 -0.00190 0.00000 -0.00724 -0.00735 2.17922 A10 2.16021 -0.00181 0.00000 -0.00468 -0.00469 2.15552 A11 2.03361 0.00068 0.00000 0.00333 0.00332 2.03692 A12 2.01551 0.00115 0.00000 0.00499 0.00498 2.02049 A13 1.96186 0.00021 0.00000 0.00110 0.00110 1.96296 A14 1.92431 0.00019 0.00000 -0.00087 -0.00087 1.92344 A15 1.95332 -0.00042 0.00000 -0.00129 -0.00129 1.95203 A16 1.88293 0.00017 0.00000 0.00215 0.00215 1.88508 A17 1.88065 0.00005 0.00000 0.00188 0.00188 1.88254 A18 1.85622 -0.00020 0.00000 -0.00304 -0.00304 1.85317 A19 1.96186 0.00021 0.00000 0.00110 0.00110 1.96296 A20 1.92431 0.00019 0.00000 -0.00087 -0.00087 1.92344 A21 1.95332 -0.00042 0.00000 -0.00129 -0.00129 1.95203 A22 1.88293 0.00017 0.00000 0.00215 0.00215 1.88508 A23 1.88065 0.00005 0.00000 0.00188 0.00188 1.88254 A24 1.85622 -0.00020 0.00000 -0.00304 -0.00304 1.85317 D1 1.06164 -0.00162 0.00000 -0.04787 -0.04787 1.01377 D2 -2.18551 -0.00194 0.00000 -0.02307 -0.02307 -2.20858 D3 -2.50255 -0.00124 0.00000 -0.03663 -0.03663 -2.53918 D4 0.53349 -0.00156 0.00000 -0.01183 -0.01183 0.52166 D5 -2.83494 -0.00031 0.00000 -0.09404 -0.09404 -2.92898 D6 -0.73336 0.00018 0.00000 -0.09117 -0.09117 -0.82453 D7 1.32896 -0.00021 0.00000 -0.09635 -0.09635 1.23261 D8 -0.11199 -0.00003 0.00000 -0.08323 -0.08323 -0.19523 D9 1.98958 0.00046 0.00000 -0.08036 -0.08036 1.90922 D10 -2.23128 0.00007 0.00000 -0.08554 -0.08554 -2.31682 D11 0.35185 -0.00183 0.00000 0.03897 0.03897 0.39082 D12 -2.67915 -0.00145 0.00000 0.01299 0.01299 -2.66616 D13 -2.67915 -0.00145 0.00000 0.01299 0.01299 -2.66616 D14 0.57303 -0.00107 0.00000 -0.01299 -0.01299 0.56004 D15 -2.50255 -0.00124 0.00000 -0.03663 -0.03663 -2.53918 D16 1.06164 -0.00162 0.00000 -0.04787 -0.04787 1.01377 D17 0.53349 -0.00156 0.00000 -0.01183 -0.01183 0.52166 D18 -2.18551 -0.00194 0.00000 -0.02307 -0.02307 -2.20858 D19 -2.83494 -0.00031 0.00000 -0.09404 -0.09404 -2.92898 D20 -0.73336 0.00018 0.00000 -0.09117 -0.09117 -0.82453 D21 1.32896 -0.00021 0.00000 -0.09635 -0.09635 1.23261 D22 -0.11199 -0.00003 0.00000 -0.08323 -0.08323 -0.19523 D23 1.98958 0.00046 0.00000 -0.08036 -0.08036 1.90922 D24 -2.23128 0.00007 0.00000 -0.08554 -0.08554 -2.31682 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.198138 0.001800 NO RMS Displacement 0.064618 0.001200 NO Predicted change in Energy=-2.440860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026854 -0.038029 -0.045955 2 6 0 0.011381 0.000240 1.380817 3 6 0 1.342701 0.017169 1.736816 4 6 0 2.059153 0.512660 0.605537 5 6 0 3.441651 0.042603 0.223748 6 1 0 3.906019 0.680984 -0.534716 7 1 0 4.097378 0.032434 1.107805 8 1 0 3.431668 -0.985456 -0.161592 9 1 0 1.778650 1.495666 0.243258 10 1 0 1.803489 -0.347004 2.656062 11 1 0 -0.864174 0.084796 2.025963 12 1 0 0.476680 -0.870678 -0.524889 13 6 0 -1.089767 0.647477 -0.869554 14 1 0 -1.075137 0.332015 -1.917745 15 1 0 -2.088029 0.426725 -0.461659 16 1 0 -0.984079 1.740057 -0.845186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427798 0.000000 3 C 2.248778 1.378200 0.000000 4 C 2.253692 2.248778 1.427798 0.000000 5 C 3.479910 3.620408 2.587589 1.509310 0.000000 6 H 4.027823 4.393277 3.488712 2.177022 1.094731 7 H 4.283155 4.095234 2.825620 2.153427 1.100744 8 H 3.587808 3.879302 2.995496 2.171782 1.097950 9 H 2.386568 2.579453 2.146327 1.084541 2.208471 10 H 3.278189 2.226764 1.090853 2.238088 2.958297 11 H 2.238088 1.090853 2.226764 3.278189 4.667965 12 H 1.084541 2.146327 2.579453 2.386568 3.191487 13 C 1.509310 2.587589 3.620408 3.479910 4.700525 14 H 2.177022 3.488712 4.393277 4.027823 5.007107 15 H 2.153427 2.825620 4.095234 4.283155 5.585221 16 H 2.171782 2.995496 3.879302 3.587808 4.859121 6 7 8 9 10 6 H 0.000000 7 H 1.776263 0.000000 8 H 1.772358 1.758022 0.000000 9 H 2.407209 2.874889 3.008711 0.000000 10 H 3.957077 2.793385 3.316287 3.036062 0.000000 11 H 5.446767 5.046063 4.938127 3.486131 2.774871 12 H 3.764056 4.073174 2.979448 2.807981 3.486131 13 C 5.007107 5.585221 4.859121 3.191487 4.667965 14 H 5.181357 5.999884 5.013092 3.764056 5.446767 15 H 5.999884 6.393586 5.705379 4.073174 5.046063 16 H 5.013092 5.705379 5.233979 2.979448 4.938127 11 12 13 14 15 11 H 0.000000 12 H 3.036062 0.000000 13 C 2.958297 2.208471 0.000000 14 H 3.957077 2.407209 1.094731 0.000000 15 H 2.793385 2.874889 1.100744 1.776263 0.000000 16 H 3.316287 3.008711 1.097950 1.772358 1.758022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385413 1.058886 -0.157604 2 6 0 -0.076304 0.684862 1.185215 3 6 0 0.076304 -0.684862 1.185215 4 6 0 0.385413 -1.058886 -0.157604 5 6 0 -0.076304 -2.349023 -0.790359 6 1 0 0.430361 -2.554683 -1.738742 7 1 0 0.114634 -3.194737 -0.112163 8 1 0 -1.157776 -2.346953 -0.979847 9 1 0 1.266435 -0.606080 -0.599189 10 1 0 -0.083320 -1.384931 2.006425 11 1 0 0.083320 1.384931 2.006425 12 1 0 -1.266435 0.606080 -0.599189 13 6 0 0.076304 2.349023 -0.790359 14 1 0 -0.430361 2.554683 -1.738742 15 1 0 -0.114634 3.194737 -0.112163 16 1 0 1.157776 2.346953 -0.979847 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6371495 2.1951439 1.7653552 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9821570092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.34D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002641 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556746126 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0103 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007518715 0.001456311 0.005922249 2 6 -0.002679639 -0.001840171 -0.007955487 3 6 0.006006811 0.004083195 -0.004593714 4 6 0.003835902 -0.003939092 0.007968335 5 6 0.000136040 0.000880880 0.001530459 6 1 0.000054874 0.000015966 0.000179411 7 1 0.000529728 -0.000140847 -0.000004139 8 1 -0.000166244 0.000143163 -0.000112689 9 1 -0.002938375 -0.002440375 -0.002839482 10 1 0.000326337 -0.001557919 -0.000592300 11 1 -0.000133733 0.001687763 -0.000134150 12 1 0.003719757 0.002967146 -0.000107679 13 6 -0.000779210 -0.001314475 0.000895405 14 1 -0.000132812 -0.000068508 0.000114551 15 1 -0.000472282 0.000179574 -0.000212531 16 1 0.000211562 -0.000112612 -0.000058238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007968335 RMS 0.002862484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008648949 RMS 0.002749027 Search for a saddle point. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04845 -0.00040 0.00639 0.01396 0.01542 Eigenvalues --- 0.01673 0.02101 0.02207 0.04502 0.06960 Eigenvalues --- 0.06967 0.07073 0.07186 0.15018 0.15085 Eigenvalues --- 0.15864 0.15884 0.15984 0.15989 0.15992 Eigenvalues --- 0.15996 0.16000 0.16020 0.18837 0.22008 Eigenvalues --- 0.22209 0.22272 0.31386 0.31389 0.33508 Eigenvalues --- 0.33512 0.34060 0.34067 0.34210 0.34222 Eigenvalues --- 0.34734 0.34735 0.35298 0.35308 0.40134 Eigenvalues --- 0.40784 0.49753 Eigenvectors required to have negative eigenvalues: D1 D16 D18 D2 D15 1 0.42669 0.42669 0.32737 0.32737 0.25996 D3 A7 A4 D17 D4 1 0.25996 -0.16577 -0.16577 0.16064 0.16064 RFO step: Lambda0=3.428459314D-03 Lambda=-1.65126524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13739558 RMS(Int)= 0.01341283 Iteration 2 RMS(Cart)= 0.01806447 RMS(Int)= 0.00024879 Iteration 3 RMS(Cart)= 0.00025315 RMS(Int)= 0.00010433 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010433 ClnCor: largest displacement from symmetrization is 1.99D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69815 -0.00650 0.00000 0.01192 0.01192 2.71007 R2 2.04949 -0.00050 0.00000 0.00118 0.00118 2.05066 R3 2.85218 -0.00018 0.00000 0.00056 0.00056 2.85275 R4 2.60442 0.00788 0.00000 -0.01679 -0.01679 2.58763 R5 2.06141 0.00016 0.00000 0.00012 0.00012 2.06153 R6 2.69815 -0.00650 0.00000 0.01192 0.01192 2.71007 R7 2.06141 0.00016 0.00000 0.00012 0.00012 2.06153 R8 2.85218 -0.00018 0.00000 0.00056 0.00056 2.85275 R9 2.04949 -0.00050 0.00000 0.00118 0.00118 2.05066 R10 2.06874 -0.00009 0.00000 0.00069 0.00069 2.06943 R11 2.08010 0.00031 0.00000 -0.00161 -0.00161 2.07849 R12 2.07482 -0.00010 0.00000 0.00107 0.00107 2.07589 R13 2.06874 -0.00009 0.00000 0.00069 0.00069 2.06943 R14 2.08010 0.00031 0.00000 -0.00161 -0.00161 2.07849 R15 2.07482 -0.00010 0.00000 0.00107 0.00107 2.07589 A1 2.03692 0.00043 0.00000 -0.00238 -0.00244 2.03448 A2 2.15552 -0.00096 0.00000 -0.00451 -0.00458 2.15095 A3 2.02049 0.00081 0.00000 -0.00030 -0.00037 2.02012 A4 1.85909 0.00865 0.00000 -0.04957 -0.04989 1.80921 A5 2.17922 -0.00481 0.00000 0.02137 0.02106 2.20028 A6 2.24160 -0.00388 0.00000 0.02473 0.02441 2.26600 A7 1.85909 0.00865 0.00000 -0.04957 -0.04989 1.80921 A8 2.24160 -0.00388 0.00000 0.02473 0.02441 2.26600 A9 2.17922 -0.00481 0.00000 0.02137 0.02106 2.20028 A10 2.15552 -0.00096 0.00000 -0.00451 -0.00458 2.15095 A11 2.03692 0.00043 0.00000 -0.00238 -0.00244 2.03448 A12 2.02049 0.00081 0.00000 -0.00030 -0.00037 2.02012 A13 1.96296 -0.00006 0.00000 0.00655 0.00655 1.96951 A14 1.92344 0.00071 0.00000 -0.00169 -0.00172 1.92172 A15 1.95203 -0.00031 0.00000 -0.00538 -0.00538 1.94664 A16 1.88508 -0.00031 0.00000 0.00832 0.00830 1.89338 A17 1.88254 0.00005 0.00000 -0.00360 -0.00359 1.87895 A18 1.85317 -0.00009 0.00000 -0.00440 -0.00442 1.84875 A19 1.96296 -0.00006 0.00000 0.00655 0.00655 1.96951 A20 1.92344 0.00071 0.00000 -0.00169 -0.00172 1.92172 A21 1.95203 -0.00031 0.00000 -0.00538 -0.00538 1.94664 A22 1.88508 -0.00031 0.00000 0.00832 0.00830 1.89338 A23 1.88254 0.00005 0.00000 -0.00360 -0.00359 1.87895 A24 1.85317 -0.00009 0.00000 -0.00440 -0.00442 1.84875 D1 1.01377 -0.00310 0.00000 0.06729 0.06721 1.08098 D2 -2.20858 -0.00378 0.00000 0.02538 0.02544 -2.18314 D3 -2.53918 -0.00213 0.00000 0.04717 0.04711 -2.49206 D4 0.52166 -0.00280 0.00000 0.00526 0.00534 0.52700 D5 -2.92898 -0.00043 0.00000 0.22819 0.22818 -2.70080 D6 -0.82453 -0.00037 0.00000 0.24201 0.24201 -0.58252 D7 1.23261 -0.00022 0.00000 0.23206 0.23207 1.46468 D8 -0.19523 0.00046 0.00000 0.20781 0.20780 0.01257 D9 1.90922 0.00052 0.00000 0.22163 0.22163 2.13086 D10 -2.31682 0.00067 0.00000 0.21167 0.21169 -2.10514 D11 0.39082 -0.00305 0.00000 -0.09736 -0.09746 0.29337 D12 -2.66616 -0.00232 0.00000 -0.05305 -0.05305 -2.71921 D13 -2.66616 -0.00232 0.00000 -0.05305 -0.05305 -2.71921 D14 0.56004 -0.00158 0.00000 -0.00874 -0.00865 0.55139 D15 -2.53918 -0.00213 0.00000 0.04717 0.04711 -2.49206 D16 1.01377 -0.00310 0.00000 0.06729 0.06721 1.08098 D17 0.52166 -0.00280 0.00000 0.00526 0.00534 0.52700 D18 -2.20858 -0.00378 0.00000 0.02538 0.02544 -2.18314 D19 -2.92898 -0.00043 0.00000 0.22819 0.22818 -2.70080 D20 -0.82453 -0.00037 0.00000 0.24201 0.24201 -0.58252 D21 1.23261 -0.00022 0.00000 0.23206 0.23207 1.46468 D22 -0.19523 0.00046 0.00000 0.20781 0.20780 0.01257 D23 1.90922 0.00052 0.00000 0.22163 0.22163 2.13086 D24 -2.31682 0.00067 0.00000 0.21167 0.21169 -2.10514 Item Value Threshold Converged? Maximum Force 0.008649 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.411484 0.001800 NO RMS Displacement 0.144009 0.001200 NO Predicted change in Energy= 6.186949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053480 -0.045010 -0.007548 2 6 0 0.006198 -0.053393 1.425755 3 6 0 1.320993 0.052674 1.793305 4 6 0 1.969988 0.513688 0.600437 5 6 0 3.345888 0.058191 0.178132 6 1 0 3.857527 0.786328 -0.460049 7 1 0 3.970629 -0.128945 1.063818 8 1 0 3.305332 -0.893682 -0.368701 9 1 0 1.655796 1.479981 0.219463 10 1 0 1.815627 -0.254458 2.715858 11 1 0 -0.895573 -0.020734 2.038812 12 1 0 0.593963 -0.858748 -0.480082 13 6 0 -0.982934 0.639353 -0.865693 14 1 0 -1.059692 0.204393 -1.867767 15 1 0 -1.970163 0.582117 -0.384171 16 1 0 -0.766331 1.709908 -0.982860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434107 0.000000 3 C 2.204360 1.369317 0.000000 4 C 2.086814 2.204360 1.434107 0.000000 5 C 3.299254 3.566867 2.590176 1.509609 0.000000 6 H 3.920033 4.369682 3.471291 2.182148 1.095095 7 H 4.061887 3.981635 2.754216 2.151805 1.099892 8 H 3.380121 3.848433 3.083417 2.168654 1.098514 9 H 2.223634 2.554907 2.150879 1.085164 2.208983 10 H 3.250534 2.231328 1.090916 2.255855 2.979849 11 H 2.255855 1.090916 2.231328 3.250534 4.632315 12 H 1.085164 2.150879 2.554907 2.223634 2.974410 13 C 1.509609 2.590176 3.566867 3.299254 4.490659 14 H 2.182148 3.471291 4.369682 3.920033 4.859651 15 H 2.151805 2.754216 3.981635 4.061887 5.371320 16 H 2.168654 3.083417 3.848433 3.380121 4.581093 6 7 8 9 10 6 H 0.000000 7 H 1.781204 0.000000 8 H 1.770790 1.754866 0.000000 9 H 2.406348 2.942794 2.949777 0.000000 10 H 3.916501 2.718275 3.484585 3.043980 0.000000 11 H 5.430250 4.964095 4.919935 3.474430 2.804215 12 H 3.654795 3.783928 2.713880 2.662050 3.474430 13 C 4.859651 5.371320 4.581093 2.974410 4.632315 14 H 5.147754 5.831761 4.744091 3.654795 5.430250 15 H 5.831761 6.155915 5.478053 3.783928 4.964095 16 H 4.744091 5.478053 4.871787 2.713880 4.919935 11 12 13 14 15 11 H 0.000000 12 H 3.043980 0.000000 13 C 2.979849 2.208983 0.000000 14 H 3.916501 2.406348 1.095095 0.000000 15 H 2.718275 2.942794 1.099892 1.781204 0.000000 16 H 3.484585 2.949777 1.098514 1.770790 1.754866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365465 0.977309 -0.150730 2 6 0 -0.110015 0.675762 1.227847 3 6 0 0.110015 -0.675762 1.227847 4 6 0 0.365465 -0.977309 -0.150730 5 6 0 -0.110015 -2.242632 -0.822888 6 1 0 0.505474 -2.523755 -1.683921 7 1 0 -0.107071 -3.076095 -0.105188 8 1 0 -1.147517 -2.148670 -1.171447 9 1 0 1.232428 -0.502740 -0.598770 10 1 0 -0.002786 -1.402105 2.033948 11 1 0 0.002786 1.402105 2.033948 12 1 0 -1.232428 0.502740 -0.598770 13 6 0 0.110015 2.242632 -0.822888 14 1 0 -0.505474 2.523755 -1.683921 15 1 0 0.107071 3.076095 -0.105188 16 1 0 1.147517 2.148670 -1.171447 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2828865 2.4029295 1.8666143 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8115956112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005799 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555217403 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0101 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000282619 -0.005661810 -0.001729333 2 6 -0.002050618 -0.000582667 0.000117261 3 6 0.001682555 0.000334536 0.001270977 4 6 0.000098527 0.005918761 0.000291751 5 6 -0.000544139 -0.001566280 -0.000947870 6 1 -0.000017377 -0.000174040 0.000035357 7 1 -0.000340884 0.000522930 -0.000173225 8 1 0.000507748 -0.000341676 -0.000501451 9 1 0.003541339 0.002268894 0.002981405 10 1 -0.000159376 0.000583547 -0.000343820 11 1 0.000354628 -0.000451917 -0.000392619 12 1 -0.004328834 -0.002799787 -0.000011184 13 6 0.000796053 0.001736109 -0.000002280 14 1 -0.000016814 0.000150990 0.000093602 15 1 0.000425705 -0.000465748 -0.000146694 16 1 -0.000231130 0.000528159 -0.000541877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918761 RMS 0.001725688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679244 RMS 0.002629441 Search for a saddle point. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04496 0.00109 0.00639 0.01206 0.01396 Eigenvalues --- 0.01673 0.02101 0.02177 0.05429 0.06959 Eigenvalues --- 0.06984 0.07185 0.08168 0.14974 0.15090 Eigenvalues --- 0.15836 0.15892 0.15911 0.15983 0.15987 Eigenvalues --- 0.15993 0.16000 0.16009 0.20156 0.22008 Eigenvalues --- 0.22273 0.22551 0.31389 0.31391 0.33504 Eigenvalues --- 0.33512 0.34055 0.34067 0.34191 0.34222 Eigenvalues --- 0.34735 0.34738 0.35299 0.35308 0.40315 Eigenvalues --- 0.40784 0.49861 Eigenvectors required to have negative eigenvalues: D1 D16 D15 D3 D18 1 -0.41035 -0.41035 -0.29825 -0.29825 -0.29801 D2 D17 D4 A7 A4 1 -0.29801 -0.18591 -0.18591 0.17464 0.17464 RFO step: Lambda0=2.009258275D-04 Lambda=-3.72280005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12598635 RMS(Int)= 0.00580587 Iteration 2 RMS(Cart)= 0.00609644 RMS(Int)= 0.00057544 Iteration 3 RMS(Cart)= 0.00002347 RMS(Int)= 0.00057528 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057528 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71007 0.00220 0.00000 -0.00722 -0.00722 2.70285 R2 2.05066 -0.00005 0.00000 -0.00186 -0.00186 2.04880 R3 2.85275 0.00055 0.00000 -0.00016 -0.00016 2.85259 R4 2.58763 0.00587 0.00000 0.02468 0.02468 2.61232 R5 2.06153 -0.00053 0.00000 -0.00095 -0.00095 2.06058 R6 2.71007 0.00220 0.00000 -0.00722 -0.00722 2.70285 R7 2.06153 -0.00053 0.00000 -0.00095 -0.00095 2.06058 R8 2.85275 0.00055 0.00000 -0.00016 -0.00016 2.85259 R9 2.05066 -0.00005 0.00000 -0.00186 -0.00186 2.04880 R10 2.06943 -0.00014 0.00000 -0.00188 -0.00188 2.06755 R11 2.07849 -0.00042 0.00000 -0.00102 -0.00102 2.07747 R12 2.07589 0.00052 0.00000 0.00356 0.00356 2.07945 R13 2.06943 -0.00014 0.00000 -0.00188 -0.00188 2.06755 R14 2.07849 -0.00042 0.00000 -0.00102 -0.00102 2.07747 R15 2.07589 0.00052 0.00000 0.00356 0.00356 2.07945 A1 2.03448 -0.00023 0.00000 0.01622 0.01484 2.04932 A2 2.15095 0.00062 0.00000 -0.00385 -0.00515 2.14580 A3 2.02012 -0.00074 0.00000 0.02282 0.02152 2.04164 A4 1.80921 0.00768 0.00000 0.07080 0.06953 1.87874 A5 2.20028 -0.00305 0.00000 -0.03061 -0.03187 2.16841 A6 2.26600 -0.00432 0.00000 -0.02944 -0.03070 2.23530 A7 1.80921 0.00768 0.00000 0.07080 0.06953 1.87874 A8 2.26600 -0.00432 0.00000 -0.02944 -0.03070 2.23530 A9 2.20028 -0.00305 0.00000 -0.03061 -0.03187 2.16841 A10 2.15095 0.00062 0.00000 -0.00385 -0.00515 2.14580 A11 2.03448 -0.00023 0.00000 0.01622 0.01484 2.04932 A12 2.02012 -0.00074 0.00000 0.02282 0.02152 2.04164 A13 1.96951 -0.00006 0.00000 0.01952 0.01943 1.98893 A14 1.92172 -0.00057 0.00000 -0.00789 -0.00813 1.91360 A15 1.94664 0.00096 0.00000 -0.00782 -0.00794 1.93870 A16 1.89338 -0.00001 0.00000 0.02498 0.02480 1.91818 A17 1.87895 -0.00042 0.00000 -0.00339 -0.00338 1.87557 A18 1.84875 0.00010 0.00000 -0.02733 -0.02760 1.82115 A19 1.96951 -0.00006 0.00000 0.01952 0.01943 1.98893 A20 1.92172 -0.00057 0.00000 -0.00789 -0.00813 1.91360 A21 1.94664 0.00096 0.00000 -0.00782 -0.00794 1.93870 A22 1.89338 -0.00001 0.00000 0.02498 0.02480 1.91818 A23 1.87895 -0.00042 0.00000 -0.00339 -0.00338 1.87557 A24 1.84875 0.00010 0.00000 -0.02733 -0.02760 1.82115 D1 1.08098 0.00265 0.00000 -0.07804 -0.07810 1.00288 D2 -2.18314 0.00495 0.00000 0.00616 0.00624 -2.17690 D3 -2.49206 0.00153 0.00000 0.02062 0.02054 -2.47152 D4 0.52700 0.00383 0.00000 0.10482 0.10488 0.63188 D5 -2.70080 0.00061 0.00000 -0.01959 -0.01980 -2.72060 D6 -0.58252 0.00015 0.00000 0.02020 0.02003 -0.56249 D7 1.46468 0.00050 0.00000 -0.02347 -0.02348 1.44119 D8 0.01257 -0.00039 0.00000 0.07691 0.07697 0.08954 D9 2.13086 -0.00085 0.00000 0.11671 0.11680 2.24766 D10 -2.10514 -0.00050 0.00000 0.07304 0.07329 -2.03185 D11 0.29337 0.00751 0.00000 0.15653 0.15645 0.44981 D12 -2.71921 0.00491 0.00000 0.06753 0.06753 -2.65168 D13 -2.71921 0.00491 0.00000 0.06753 0.06753 -2.65168 D14 0.55139 0.00231 0.00000 -0.02147 -0.02138 0.53002 D15 -2.49206 0.00153 0.00000 0.02062 0.02054 -2.47152 D16 1.08098 0.00265 0.00000 -0.07804 -0.07810 1.00288 D17 0.52700 0.00383 0.00000 0.10482 0.10488 0.63188 D18 -2.18314 0.00495 0.00000 0.00616 0.00624 -2.17690 D19 -2.70080 0.00061 0.00000 -0.01959 -0.01980 -2.72060 D20 -0.58252 0.00015 0.00000 0.02020 0.02003 -0.56249 D21 1.46468 0.00050 0.00000 -0.02347 -0.02348 1.44119 D22 0.01257 -0.00039 0.00000 0.07691 0.07697 0.08954 D23 2.13086 -0.00085 0.00000 0.11671 0.11680 2.24766 D24 -2.10514 -0.00050 0.00000 0.07304 0.07329 -2.03185 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.407319 0.001800 NO RMS Displacement 0.125759 0.001200 NO Predicted change in Energy=-2.015208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044097 -0.110386 -0.055484 2 6 0 0.012476 -0.019155 1.370768 3 6 0 1.344913 0.038793 1.734395 4 6 0 2.072559 0.582430 0.629538 5 6 0 3.443063 0.092944 0.228557 6 1 0 4.033839 0.829626 -0.324013 7 1 0 3.994146 -0.235096 1.121456 8 1 0 3.373620 -0.810313 -0.396086 9 1 0 1.774026 1.559827 0.267574 10 1 0 1.802882 -0.295403 2.665834 11 1 0 -0.863909 0.032965 2.017479 12 1 0 0.474533 -0.939403 -0.523669 13 6 0 -1.088984 0.598617 -0.882642 14 1 0 -1.275236 0.134646 -1.855829 15 1 0 -2.027536 0.665443 -0.314112 16 1 0 -0.805566 1.646125 -1.065055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430286 0.000000 3 C 2.270522 1.382378 0.000000 4 C 2.330126 2.270522 1.430286 0.000000 5 C 3.504612 3.617477 2.583159 1.509524 0.000000 6 H 4.193483 4.445680 3.477468 2.194763 1.094099 7 H 4.208105 3.995307 2.732974 2.145420 1.099350 8 H 3.505238 3.878787 3.061957 2.164347 1.100398 9 H 2.489890 2.610226 2.156211 1.084179 2.222376 10 H 3.294106 2.226895 1.090414 2.233790 2.963329 11 H 2.233790 1.090414 2.226895 3.294106 4.664101 12 H 1.084179 2.156211 2.610226 2.489890 3.231680 13 C 1.509524 2.583159 3.617477 3.504612 4.693604 14 H 2.194763 3.477468 4.445680 4.193483 5.158367 15 H 2.145420 2.732974 3.995307 4.208105 5.527178 16 H 2.164347 3.061957 3.878787 3.505238 4.704960 6 7 8 9 10 6 H 0.000000 7 H 1.795715 0.000000 8 H 1.769318 1.737487 0.000000 9 H 2.447432 2.979898 2.935423 0.000000 10 H 3.896414 2.681487 3.479612 3.032220 0.000000 11 H 5.486820 4.947262 4.949046 3.514566 2.764048 12 H 3.979697 3.948437 2.904762 2.925902 3.514566 13 C 5.158367 5.527178 4.704960 3.231680 4.664101 14 H 5.569178 6.063606 4.963432 3.979697 5.486820 15 H 6.063606 6.255595 5.599737 3.948437 4.947262 16 H 4.963432 5.599737 4.893588 2.904762 4.949046 11 12 13 14 15 11 H 0.000000 12 H 3.032220 0.000000 13 C 2.963329 2.222376 0.000000 14 H 3.896414 2.447432 1.094099 0.000000 15 H 2.681487 2.979898 1.099350 1.795715 0.000000 16 H 3.479612 2.935423 1.100398 1.769318 1.737487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536900 1.033978 -0.149291 2 6 0 -0.147447 0.675279 1.179385 3 6 0 0.147447 -0.675279 1.179385 4 6 0 0.536900 -1.033978 -0.149291 5 6 0 0.147447 -2.342166 -0.793988 6 1 0 0.821312 -2.660711 -1.594917 7 1 0 0.080710 -3.126756 -0.026828 8 1 0 -0.866690 -2.288154 -1.217643 9 1 0 1.374473 -0.501049 -0.585068 10 1 0 0.071237 -1.380187 2.007817 11 1 0 -0.071237 1.380187 2.007817 12 1 0 -1.374473 0.501049 -0.585068 13 6 0 -0.147447 2.342166 -0.793988 14 1 0 -0.821312 2.660711 -1.594917 15 1 0 -0.080710 3.126756 -0.026828 16 1 0 0.866690 2.288154 -1.217643 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5515103 2.1802192 1.7643976 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2884177051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.54D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 0.000000 0.000000 -0.049902 Ang= -5.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554959498 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0105 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006168013 0.011166458 0.008503907 2 6 -0.000767934 -0.004641398 -0.010229894 3 6 0.005192230 0.007624052 -0.006457367 4 6 0.002250450 -0.013807496 0.006272091 5 6 -0.001038243 -0.001341391 0.005499813 6 1 0.000521472 0.000954080 0.001170997 7 1 0.002683635 0.001977699 0.000247656 8 1 -0.001372344 0.001805182 -0.001220126 9 1 -0.005401653 -0.004036467 -0.005736236 10 1 0.000985813 -0.003177366 -0.000551360 11 1 -0.000868040 0.003256762 0.000107154 12 1 0.007125162 0.005198376 -0.000764378 13 6 -0.001855344 -0.000609331 0.005414023 14 1 -0.000936259 -0.001233710 0.000393467 15 1 -0.002290430 -0.001712618 -0.001730720 16 1 0.001939498 -0.001422833 -0.000919027 ------------------------------------------------------------------- Cartesian Forces: Max 0.013807496 RMS 0.004587412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011502571 RMS 0.004091155 Search for a saddle point. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07994 -0.00175 0.00639 0.01394 0.01673 Eigenvalues --- 0.02099 0.02172 0.02269 0.06264 0.06955 Eigenvalues --- 0.07009 0.07179 0.12104 0.14913 0.15038 Eigenvalues --- 0.15811 0.15840 0.15939 0.15952 0.15967 Eigenvalues --- 0.15979 0.15999 0.16460 0.20169 0.22008 Eigenvalues --- 0.22267 0.22537 0.31389 0.31438 0.33512 Eigenvalues --- 0.33517 0.34056 0.34067 0.34198 0.34222 Eigenvalues --- 0.34735 0.34747 0.35299 0.35308 0.40784 Eigenvalues --- 0.41439 0.49858 Eigenvectors required to have negative eigenvalues: D16 D1 D18 D2 D9 1 -0.42562 -0.42562 -0.27655 -0.27655 0.21398 D23 D15 D3 A7 A4 1 0.21398 -0.19677 -0.19677 0.19295 0.19295 RFO step: Lambda0=3.207683504D-03 Lambda=-4.89760151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13189924 RMS(Int)= 0.02082847 Iteration 2 RMS(Cart)= 0.02213161 RMS(Int)= 0.00036994 Iteration 3 RMS(Cart)= 0.00041029 RMS(Int)= 0.00012767 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012767 ClnCor: largest displacement from symmetrization is 2.62D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70285 -0.01150 0.00000 -0.00701 -0.00701 2.69584 R2 2.04880 -0.00023 0.00000 -0.00051 -0.00051 2.04829 R3 2.85259 -0.00190 0.00000 0.00207 0.00207 2.85465 R4 2.61232 0.00306 0.00000 0.00513 0.00513 2.61745 R5 2.06058 0.00092 0.00000 0.00003 0.00003 2.06061 R6 2.70285 -0.01150 0.00000 -0.00701 -0.00701 2.69584 R7 2.06058 0.00092 0.00000 0.00003 0.00003 2.06061 R8 2.85259 -0.00190 0.00000 0.00207 0.00207 2.85465 R9 2.04880 -0.00023 0.00000 -0.00051 -0.00051 2.04829 R10 2.06755 0.00033 0.00000 0.00034 0.00034 2.06789 R11 2.07747 0.00096 0.00000 0.00184 0.00184 2.07931 R12 2.07945 -0.00071 0.00000 -0.00336 -0.00336 2.07609 R13 2.06755 0.00033 0.00000 0.00034 0.00034 2.06789 R14 2.07747 0.00096 0.00000 0.00184 0.00184 2.07931 R15 2.07945 -0.00071 0.00000 -0.00336 -0.00336 2.07609 A1 2.04932 0.00044 0.00000 -0.00779 -0.00808 2.04124 A2 2.14580 -0.00067 0.00000 0.00660 0.00633 2.15212 A3 2.04164 0.00032 0.00000 -0.01151 -0.01179 2.02985 A4 1.87874 0.00408 0.00000 0.00894 0.00868 1.88743 A5 2.16841 -0.00272 0.00000 -0.00468 -0.00494 2.16348 A6 2.23530 -0.00147 0.00000 -0.00574 -0.00599 2.22931 A7 1.87874 0.00408 0.00000 0.00894 0.00868 1.88743 A8 2.23530 -0.00147 0.00000 -0.00574 -0.00599 2.22931 A9 2.16841 -0.00272 0.00000 -0.00468 -0.00494 2.16348 A10 2.14580 -0.00067 0.00000 0.00660 0.00633 2.15212 A11 2.04932 0.00044 0.00000 -0.00779 -0.00808 2.04124 A12 2.04164 0.00032 0.00000 -0.01151 -0.01179 2.02985 A13 1.98893 -0.00139 0.00000 -0.01391 -0.01397 1.97497 A14 1.91360 0.00273 0.00000 0.00319 0.00305 1.91665 A15 1.93870 -0.00155 0.00000 0.01093 0.01089 1.94959 A16 1.91818 -0.00208 0.00000 -0.01835 -0.01849 1.89970 A17 1.87557 0.00074 0.00000 0.00623 0.00626 1.88183 A18 1.82115 0.00175 0.00000 0.01416 0.01404 1.83519 A19 1.98893 -0.00139 0.00000 -0.01391 -0.01397 1.97497 A20 1.91360 0.00273 0.00000 0.00319 0.00305 1.91665 A21 1.93870 -0.00155 0.00000 0.01093 0.01089 1.94959 A22 1.91818 -0.00208 0.00000 -0.01835 -0.01849 1.89970 A23 1.87557 0.00074 0.00000 0.00623 0.00626 1.88183 A24 1.82115 0.00175 0.00000 0.01416 0.01404 1.83519 D1 1.00288 -0.00588 0.00000 0.01394 0.01395 1.01682 D2 -2.17690 -0.00886 0.00000 -0.02513 -0.02514 -2.20204 D3 -2.47152 -0.00548 0.00000 -0.03250 -0.03250 -2.50403 D4 0.63188 -0.00845 0.00000 -0.07157 -0.07159 0.56029 D5 -2.72060 0.00016 0.00000 -0.19106 -0.19116 -2.91177 D6 -0.56249 -0.00148 0.00000 -0.22275 -0.22278 -0.78527 D7 1.44119 0.00137 0.00000 -0.19743 -0.19740 1.24379 D8 0.08954 0.00059 0.00000 -0.23667 -0.23671 -0.14716 D9 2.24766 -0.00105 0.00000 -0.26836 -0.26832 1.97934 D10 -2.03185 0.00179 0.00000 -0.24304 -0.24295 -2.27480 D11 0.44981 -0.01038 0.00000 -0.04516 -0.04513 0.40468 D12 -2.65168 -0.00723 0.00000 -0.00418 -0.00418 -2.65586 D13 -2.65168 -0.00723 0.00000 -0.00418 -0.00418 -2.65586 D14 0.53002 -0.00408 0.00000 0.03680 0.03676 0.56678 D15 -2.47152 -0.00548 0.00000 -0.03250 -0.03250 -2.50403 D16 1.00288 -0.00588 0.00000 0.01394 0.01395 1.01682 D17 0.63188 -0.00845 0.00000 -0.07157 -0.07159 0.56029 D18 -2.17690 -0.00886 0.00000 -0.02513 -0.02514 -2.20204 D19 -2.72060 0.00016 0.00000 -0.19106 -0.19116 -2.91177 D20 -0.56249 -0.00148 0.00000 -0.22275 -0.22278 -0.78527 D21 1.44119 0.00137 0.00000 -0.19743 -0.19740 1.24379 D22 0.08954 0.00059 0.00000 -0.23667 -0.23671 -0.14716 D23 2.24766 -0.00105 0.00000 -0.26836 -0.26832 1.97934 D24 -2.03185 0.00179 0.00000 -0.24304 -0.24295 -2.27480 Item Value Threshold Converged? Maximum Force 0.011503 0.000450 NO RMS Force 0.004091 0.000300 NO Maximum Displacement 0.420488 0.001800 NO RMS Displacement 0.145942 0.001200 NO Predicted change in Energy=-1.974085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057521 -0.065337 -0.069670 2 6 0 0.015257 -0.009011 1.353937 3 6 0 1.351455 0.034935 1.716058 4 6 0 2.094969 0.543440 0.609832 5 6 0 3.477061 0.055201 0.244576 6 1 0 3.985160 0.702005 -0.477175 7 1 0 4.096843 -0.022122 1.150447 8 1 0 3.451828 -0.960417 -0.173574 9 1 0 1.820006 1.525587 0.242903 10 1 0 1.804091 -0.322363 2.641528 11 1 0 -0.855589 0.066349 2.005845 12 1 0 0.443342 -0.895193 -0.554779 13 6 0 -1.129597 0.631900 -0.873710 14 1 0 -1.170058 0.300356 -1.915769 15 1 0 -2.112768 0.464243 -0.408976 16 1 0 -0.993751 1.722088 -0.872764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426579 0.000000 3 C 2.276861 1.385095 0.000000 4 C 2.337851 2.276861 1.426579 0.000000 5 C 3.550570 3.635779 2.585318 1.510618 0.000000 6 H 4.134991 4.429294 3.491655 2.186218 1.094278 7 H 4.330046 4.086676 2.803627 2.149331 1.100324 8 H 3.623188 3.879237 2.995496 2.171722 1.098619 9 H 2.480696 2.616583 2.147504 1.083907 2.215371 10 H 3.298827 2.226209 1.090429 2.227558 2.947332 11 H 2.227558 1.090429 2.226209 3.298827 4.676969 12 H 1.083907 2.147504 2.616583 2.480696 3.278058 13 C 1.510618 2.585318 3.635779 3.550570 4.775399 14 H 2.186218 3.491655 4.429294 4.134991 5.130584 15 H 2.149331 2.803627 4.086676 4.330046 5.642751 16 H 2.171722 2.995496 3.879237 3.623188 4.900522 6 7 8 9 10 6 H 0.000000 7 H 1.784933 0.000000 8 H 1.772079 1.746274 0.000000 9 H 2.425838 2.898797 3.002750 0.000000 10 H 3.941155 2.751396 3.323695 3.027966 0.000000 11 H 5.477435 5.026541 4.935377 3.520817 2.762080 12 H 3.886070 4.125302 3.033242 2.896839 3.520817 13 C 5.130584 5.642751 4.900522 3.278058 4.676969 14 H 5.367229 6.102943 5.097707 3.886070 5.477435 15 H 6.102943 6.420874 5.748895 4.125302 5.026541 16 H 5.097707 5.748895 5.239071 3.033242 4.935377 11 12 13 14 15 11 H 0.000000 12 H 3.027966 0.000000 13 C 2.947332 2.215371 0.000000 14 H 3.941155 2.425838 1.094278 0.000000 15 H 2.751396 2.898797 1.100324 1.784933 0.000000 16 H 3.323695 3.002750 1.098619 1.772079 1.746274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406847 1.095839 -0.162048 2 6 0 -0.083086 0.687546 1.165958 3 6 0 0.083086 -0.687546 1.165958 4 6 0 0.406847 -1.095839 -0.162048 5 6 0 -0.083086 -2.386254 -0.775857 6 1 0 0.438337 -2.647574 -1.701748 7 1 0 0.035675 -3.210239 -0.056374 8 1 0 -1.159016 -2.349180 -0.994863 9 1 0 1.291065 -0.656560 -0.609316 10 1 0 -0.076261 -1.378933 1.993984 11 1 0 0.076261 1.378933 1.993984 12 1 0 -1.291065 0.656560 -0.609316 13 6 0 0.083086 2.386254 -0.775857 14 1 0 -0.438337 2.647574 -1.701748 15 1 0 -0.035675 3.210239 -0.056374 16 1 0 1.159016 2.349180 -0.994863 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7538358 2.1205309 1.7311702 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7411277043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998904 0.000000 0.000000 0.046812 Ang= 5.37 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556593132 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0104 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007239002 0.005962058 0.008136168 2 6 0.000267070 0.000257807 -0.009479184 3 6 0.004349356 0.002854372 -0.007932741 4 6 0.002914239 -0.008877611 0.008175680 5 6 -0.000645769 0.000447605 0.005037502 6 1 0.000052869 0.000665136 0.000803391 7 1 0.001995373 0.000993927 -0.000053365 8 1 -0.001243988 0.000803603 -0.000944680 9 1 -0.005571006 -0.003700934 -0.005942685 10 1 0.000555359 -0.003123640 -0.000281305 11 1 -0.000617787 0.003081554 0.000516765 12 1 0.007401083 0.004934686 -0.000959876 13 6 -0.001821524 -0.002110939 0.004268464 14 1 -0.000375424 -0.000882587 0.000413200 15 1 -0.001629732 -0.000747428 -0.001325737 16 1 0.001608881 -0.000557609 -0.000431599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479184 RMS 0.003923619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010232991 RMS 0.003422214 Search for a saddle point. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09001 0.00075 0.00639 0.01395 0.01673 Eigenvalues --- 0.02101 0.02162 0.02719 0.06677 0.06957 Eigenvalues --- 0.07020 0.07184 0.11805 0.14938 0.15072 Eigenvalues --- 0.15880 0.15891 0.15958 0.15975 0.15985 Eigenvalues --- 0.15989 0.15999 0.16566 0.20092 0.22008 Eigenvalues --- 0.22270 0.22693 0.31389 0.31464 0.33512 Eigenvalues --- 0.33530 0.34052 0.34067 0.34197 0.34222 Eigenvalues --- 0.34735 0.34762 0.35308 0.35310 0.40784 Eigenvalues --- 0.41928 0.50062 Eigenvectors required to have negative eigenvalues: D1 D16 D18 D2 A4 1 0.42174 0.42174 0.27534 0.27534 -0.23383 A7 D3 D15 D11 D21 1 -0.23383 0.20149 0.20149 -0.17399 0.13907 RFO step: Lambda0=3.200628476D-03 Lambda=-2.24037592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06894635 RMS(Int)= 0.00152413 Iteration 2 RMS(Cart)= 0.00220474 RMS(Int)= 0.00030684 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00030684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030684 ClnCor: largest displacement from symmetrization is 8.78D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69584 -0.01023 0.00000 0.00594 0.00594 2.70178 R2 2.04829 0.00007 0.00000 0.00127 0.00127 2.04956 R3 2.85465 -0.00197 0.00000 -0.00086 -0.00086 2.85380 R4 2.61745 0.00171 0.00000 -0.01515 -0.01515 2.60231 R5 2.06061 0.00102 0.00000 0.00045 0.00045 2.06106 R6 2.69584 -0.01023 0.00000 0.00594 0.00594 2.70178 R7 2.06061 0.00102 0.00000 0.00045 0.00045 2.06106 R8 2.85465 -0.00197 0.00000 -0.00086 -0.00086 2.85380 R9 2.04829 0.00007 0.00000 0.00127 0.00127 2.04956 R10 2.06789 -0.00011 0.00000 0.00123 0.00123 2.06911 R11 2.07931 0.00101 0.00000 0.00037 0.00037 2.07968 R12 2.07609 -0.00036 0.00000 -0.00165 -0.00165 2.07444 R13 2.06789 -0.00011 0.00000 0.00123 0.00123 2.06911 R14 2.07931 0.00101 0.00000 0.00037 0.00037 2.07968 R15 2.07609 -0.00036 0.00000 -0.00165 -0.00165 2.07444 A1 2.04124 0.00081 0.00000 -0.01157 -0.01252 2.02871 A2 2.15212 -0.00149 0.00000 0.00242 0.00155 2.15368 A3 2.02985 0.00098 0.00000 -0.01634 -0.01723 2.01263 A4 1.88743 0.00415 0.00000 -0.04015 -0.04052 1.84691 A5 2.16348 -0.00256 0.00000 0.01983 0.01946 2.18293 A6 2.22931 -0.00168 0.00000 0.01676 0.01639 2.24570 A7 1.88743 0.00415 0.00000 -0.04015 -0.04052 1.84691 A8 2.22931 -0.00168 0.00000 0.01676 0.01639 2.24570 A9 2.16348 -0.00256 0.00000 0.01983 0.01946 2.18293 A10 2.15212 -0.00149 0.00000 0.00242 0.00155 2.15368 A11 2.04124 0.00081 0.00000 -0.01157 -0.01252 2.02871 A12 2.02985 0.00098 0.00000 -0.01634 -0.01723 2.01263 A13 1.97497 -0.00105 0.00000 -0.01232 -0.01236 1.96261 A14 1.91665 0.00232 0.00000 0.00544 0.00535 1.92200 A15 1.94959 -0.00146 0.00000 0.00443 0.00437 1.95397 A16 1.89970 -0.00134 0.00000 -0.01558 -0.01565 1.88405 A17 1.88183 0.00068 0.00000 0.00069 0.00069 1.88252 A18 1.83519 0.00095 0.00000 0.01900 0.01888 1.85407 A19 1.97497 -0.00105 0.00000 -0.01232 -0.01236 1.96261 A20 1.91665 0.00232 0.00000 0.00544 0.00535 1.92200 A21 1.94959 -0.00146 0.00000 0.00443 0.00437 1.95397 A22 1.89970 -0.00134 0.00000 -0.01558 -0.01565 1.88405 A23 1.88183 0.00068 0.00000 0.00069 0.00069 1.88252 A24 1.83519 0.00095 0.00000 0.01900 0.01888 1.85407 D1 1.01682 -0.00633 0.00000 0.07949 0.07946 1.09628 D2 -2.20204 -0.00746 0.00000 0.03371 0.03369 -2.16835 D3 -2.50403 -0.00515 0.00000 -0.00159 -0.00157 -2.50560 D4 0.56029 -0.00629 0.00000 -0.04737 -0.04734 0.51295 D5 -2.91177 -0.00042 0.00000 0.01947 0.01934 -2.89242 D6 -0.78527 -0.00118 0.00000 -0.00513 -0.00526 -0.79052 D7 1.24379 0.00056 0.00000 0.02429 0.02423 1.26802 D8 -0.14716 0.00072 0.00000 -0.06020 -0.06012 -0.20729 D9 1.97934 -0.00004 0.00000 -0.08481 -0.08472 1.89461 D10 -2.27480 0.00170 0.00000 -0.05538 -0.05523 -2.33003 D11 0.40468 -0.00602 0.00000 -0.08129 -0.08126 0.32343 D12 -2.65586 -0.00479 0.00000 -0.03329 -0.03329 -2.68916 D13 -2.65586 -0.00479 0.00000 -0.03329 -0.03329 -2.68916 D14 0.56678 -0.00356 0.00000 0.01470 0.01467 0.58145 D15 -2.50403 -0.00515 0.00000 -0.00159 -0.00157 -2.50560 D16 1.01682 -0.00633 0.00000 0.07949 0.07946 1.09628 D17 0.56029 -0.00629 0.00000 -0.04737 -0.04734 0.51295 D18 -2.20204 -0.00746 0.00000 0.03371 0.03369 -2.16835 D19 -2.91177 -0.00042 0.00000 0.01947 0.01934 -2.89242 D20 -0.78527 -0.00118 0.00000 -0.00513 -0.00526 -0.79052 D21 1.24379 0.00056 0.00000 0.02429 0.02423 1.26802 D22 -0.14716 0.00072 0.00000 -0.06020 -0.06012 -0.20729 D23 1.97934 -0.00004 0.00000 -0.08481 -0.08472 1.89461 D24 -2.27480 0.00170 0.00000 -0.05538 -0.05523 -2.33003 Item Value Threshold Converged? Maximum Force 0.010233 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.234091 0.001800 NO RMS Displacement 0.069362 0.001200 NO Predicted change in Energy= 5.002451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000400 -0.038285 -0.040313 2 6 0 0.010702 -0.030568 1.389344 3 6 0 1.336542 0.043367 1.754080 4 6 0 2.033336 0.513346 0.597489 5 6 0 3.414962 0.041996 0.210786 6 1 0 3.879072 0.683349 -0.545610 7 1 0 4.071618 0.029292 1.093840 8 1 0 3.404440 -0.984339 -0.178540 9 1 0 1.766219 1.504183 0.246488 10 1 0 1.810122 -0.299111 2.674941 11 1 0 -0.874925 0.034127 2.022617 12 1 0 0.486704 -0.880817 -0.519041 13 6 0 -1.060299 0.649958 -0.867075 14 1 0 -1.046182 0.331004 -1.914421 15 1 0 -2.059107 0.431999 -0.459621 16 1 0 -0.952075 1.742159 -0.846254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429721 0.000000 3 C 2.239180 1.377081 0.000000 4 C 2.201629 2.239180 1.429721 0.000000 5 C 3.425520 3.603228 2.588742 1.510165 0.000000 6 H 3.978238 4.383835 3.487493 2.177686 1.094927 7 H 4.227552 4.072093 2.813672 2.152966 1.100519 8 H 3.536532 3.858160 3.011212 2.173754 1.097747 9 H 2.362711 2.596809 2.142764 1.084579 2.204001 10 H 3.273931 2.227731 1.090667 2.241811 2.960393 11 H 2.241811 1.090667 2.227731 3.273931 4.656814 12 H 1.084579 2.142764 2.596809 2.362711 3.155776 13 C 1.510165 2.588742 3.603228 3.425520 4.643205 14 H 2.177686 3.487493 4.383835 3.978238 4.949933 15 H 2.152966 2.813672 4.072093 4.227552 5.528741 16 H 2.173754 3.011212 3.858160 3.536532 4.804050 6 7 8 9 10 6 H 0.000000 7 H 1.775573 0.000000 8 H 1.772342 1.758273 0.000000 9 H 2.401112 2.864991 3.009511 0.000000 10 H 3.951928 2.778866 3.339722 3.025092 0.000000 11 H 5.442220 5.032984 4.918874 3.505900 2.783172 12 H 3.735703 4.035008 2.939360 2.812725 3.505900 13 C 4.949933 5.528741 4.804050 3.155776 4.656814 14 H 5.124053 5.944118 4.954942 3.735703 5.442220 15 H 5.944118 6.337286 5.651138 4.035008 5.032984 16 H 4.954942 5.651138 5.182553 2.939360 4.918874 11 12 13 14 15 11 H 0.000000 12 H 3.025092 0.000000 13 C 2.960393 2.204001 0.000000 14 H 3.951928 2.401112 1.094927 0.000000 15 H 2.778866 2.864991 1.100519 1.775573 0.000000 16 H 3.339722 3.009511 1.097747 1.772342 1.758273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374894 1.035011 -0.160339 2 6 0 -0.099444 0.681321 1.197282 3 6 0 0.099444 -0.681321 1.197282 4 6 0 0.374894 -1.035011 -0.160339 5 6 0 -0.099444 -2.319472 -0.797334 6 1 0 0.408837 -2.529196 -1.744188 7 1 0 0.082029 -3.167581 -0.119897 8 1 0 -1.179941 -2.307044 -0.990776 9 1 0 1.269921 -0.604281 -0.595896 10 1 0 -0.043669 -1.390901 2.013106 11 1 0 0.043669 1.390901 2.013106 12 1 0 -1.269921 0.604281 -0.595896 13 6 0 0.099444 2.319472 -0.797334 14 1 0 -0.408837 2.529196 -1.744188 15 1 0 -0.082029 3.167581 -0.119897 16 1 0 1.179941 2.307044 -0.990776 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5306309 2.2490257 1.7938373 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6713086969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.25D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000928 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555885344 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002249009 -0.001072027 0.001135019 2 6 0.001357946 0.002893241 -0.000893068 3 6 -0.000506331 -0.002319122 -0.002318994 4 6 0.001323945 0.000448392 0.002354074 5 6 -0.000346726 0.000447345 0.000358847 6 1 -0.000069219 -0.000173196 0.000086365 7 1 0.000246043 -0.000125668 0.000219552 8 1 -0.000132452 -0.000092854 -0.000014290 9 1 -0.002037071 -0.000954267 -0.001828205 10 1 0.000103626 -0.000608643 0.000162866 11 1 -0.000221095 0.000529452 0.000280194 12 1 0.002574697 0.001316709 -0.000199576 13 6 0.000168336 -0.000567608 0.000313994 14 1 0.000003950 0.000129195 0.000159813 15 1 -0.000331087 0.000068335 0.000101213 16 1 0.000114449 0.000080717 0.000082195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893241 RMS 0.001079363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019662 RMS 0.000774867 Search for a saddle point. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07310 -0.00032 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02159 0.02777 0.06553 0.06960 Eigenvalues --- 0.07010 0.07186 0.12062 0.14929 0.15091 Eigenvalues --- 0.15893 0.15913 0.15959 0.15990 0.15996 Eigenvalues --- 0.15998 0.16000 0.16598 0.20373 0.22008 Eigenvalues --- 0.22274 0.24006 0.31389 0.31494 0.33512 Eigenvalues --- 0.33548 0.34056 0.34067 0.34193 0.34222 Eigenvalues --- 0.34735 0.34790 0.35308 0.35330 0.40784 Eigenvalues --- 0.42197 0.50822 Eigenvectors required to have negative eigenvalues: D16 D1 A7 A4 D18 1 0.40796 0.40796 -0.27315 -0.27315 0.25353 D2 D15 D3 D11 A9 1 0.25353 0.20909 0.20909 -0.19951 0.13764 RFO step: Lambda0=1.237627247D-04 Lambda=-4.27403876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11947157 RMS(Int)= 0.01322710 Iteration 2 RMS(Cart)= 0.01445099 RMS(Int)= 0.00014071 Iteration 3 RMS(Cart)= 0.00016112 RMS(Int)= 0.00002762 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002762 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70178 -0.00159 0.00000 0.00619 0.00619 2.70798 R2 2.04956 0.00022 0.00000 0.00076 0.00076 2.05032 R3 2.85380 -0.00046 0.00000 -0.00128 -0.00128 2.85252 R4 2.60231 -0.00181 0.00000 -0.00982 -0.00982 2.59248 R5 2.06106 0.00037 0.00000 0.00030 0.00030 2.06137 R6 2.70178 -0.00159 0.00000 0.00619 0.00619 2.70798 R7 2.06106 0.00037 0.00000 0.00030 0.00030 2.06137 R8 2.85380 -0.00046 0.00000 -0.00128 -0.00128 2.85252 R9 2.04956 0.00022 0.00000 0.00076 0.00076 2.05032 R10 2.06911 -0.00019 0.00000 0.00010 0.00010 2.06921 R11 2.07968 0.00032 0.00000 -0.00123 -0.00123 2.07845 R12 2.07444 0.00009 0.00000 0.00175 0.00175 2.07619 R13 2.06911 -0.00019 0.00000 0.00010 0.00010 2.06921 R14 2.07968 0.00032 0.00000 -0.00123 -0.00123 2.07845 R15 2.07444 0.00009 0.00000 0.00175 0.00175 2.07619 A1 2.02871 0.00035 0.00000 0.00553 0.00546 2.03417 A2 2.15368 -0.00091 0.00000 -0.00395 -0.00401 2.14966 A3 2.01263 0.00087 0.00000 0.00700 0.00693 2.01956 A4 1.84691 -0.00103 0.00000 -0.02253 -0.02254 1.82437 A5 2.18293 0.00047 0.00000 0.01026 0.01024 2.19318 A6 2.24570 0.00060 0.00000 0.01330 0.01329 2.25899 A7 1.84691 -0.00103 0.00000 -0.02253 -0.02254 1.82437 A8 2.24570 0.00060 0.00000 0.01330 0.01329 2.25899 A9 2.18293 0.00047 0.00000 0.01026 0.01024 2.19318 A10 2.15368 -0.00091 0.00000 -0.00395 -0.00401 2.14966 A11 2.02871 0.00035 0.00000 0.00553 0.00546 2.03417 A12 2.01263 0.00087 0.00000 0.00700 0.00693 2.01956 A13 1.96261 0.00009 0.00000 0.00772 0.00769 1.97031 A14 1.92200 0.00019 0.00000 -0.00001 -0.00006 1.92193 A15 1.95397 -0.00027 0.00000 -0.00785 -0.00786 1.94610 A16 1.88405 -0.00002 0.00000 0.01091 0.01085 1.89490 A17 1.88252 0.00003 0.00000 -0.00355 -0.00354 1.87898 A18 1.85407 -0.00002 0.00000 -0.00745 -0.00749 1.84658 A19 1.96261 0.00009 0.00000 0.00772 0.00769 1.97031 A20 1.92200 0.00019 0.00000 -0.00001 -0.00006 1.92193 A21 1.95397 -0.00027 0.00000 -0.00785 -0.00786 1.94610 A22 1.88405 -0.00002 0.00000 0.01091 0.01085 1.89490 A23 1.88252 0.00003 0.00000 -0.00355 -0.00354 1.87898 A24 1.85407 -0.00002 0.00000 -0.00745 -0.00749 1.84658 D1 1.09628 -0.00202 0.00000 -0.00156 -0.00156 1.09472 D2 -2.16835 -0.00175 0.00000 0.00732 0.00731 -2.16104 D3 -2.50560 -0.00101 0.00000 0.02150 0.02151 -2.48409 D4 0.51295 -0.00074 0.00000 0.03039 0.03038 0.54333 D5 -2.89242 -0.00052 0.00000 0.19605 0.19602 -2.69640 D6 -0.79052 -0.00035 0.00000 0.21507 0.21507 -0.57546 D7 1.26802 -0.00042 0.00000 0.20082 0.20084 1.46886 D8 -0.20729 0.00036 0.00000 0.21861 0.21859 0.01131 D9 1.89461 0.00053 0.00000 0.23763 0.23764 2.13225 D10 -2.33003 0.00046 0.00000 0.22338 0.22341 -2.10662 D11 0.32343 -0.00035 0.00000 -0.00455 -0.00454 0.31889 D12 -2.68916 -0.00061 0.00000 -0.01342 -0.01342 -2.70258 D13 -2.68916 -0.00061 0.00000 -0.01342 -0.01342 -2.70258 D14 0.58145 -0.00088 0.00000 -0.02230 -0.02231 0.55914 D15 -2.50560 -0.00101 0.00000 0.02150 0.02151 -2.48409 D16 1.09628 -0.00202 0.00000 -0.00156 -0.00156 1.09472 D17 0.51295 -0.00074 0.00000 0.03039 0.03038 0.54333 D18 -2.16835 -0.00175 0.00000 0.00732 0.00731 -2.16104 D19 -2.89242 -0.00052 0.00000 0.19605 0.19602 -2.69640 D20 -0.79052 -0.00035 0.00000 0.21507 0.21507 -0.57546 D21 1.26802 -0.00042 0.00000 0.20082 0.20084 1.46886 D22 -0.20729 0.00036 0.00000 0.21861 0.21859 0.01131 D23 1.89461 0.00053 0.00000 0.23763 0.23764 2.13225 D24 -2.33003 0.00046 0.00000 0.22338 0.22341 -2.10662 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.379059 0.001800 NO RMS Displacement 0.127682 0.001200 NO Predicted change in Energy=-2.204501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034595 -0.059908 -0.019890 2 6 0 0.008175 -0.049651 1.412829 3 6 0 1.325808 0.053511 1.780613 4 6 0 1.991121 0.530101 0.604302 5 6 0 3.366878 0.068004 0.189194 6 1 0 3.895591 0.803480 -0.426044 7 1 0 3.977344 -0.148790 1.078037 8 1 0 3.321814 -0.871175 -0.379129 9 1 0 1.694005 1.508677 0.241954 10 1 0 1.813994 -0.260696 2.704114 11 1 0 -0.889034 -0.011189 2.032055 12 1 0 0.552275 -0.889789 -0.489451 13 6 0 -1.005724 0.628326 -0.869964 14 1 0 -1.107785 0.180479 -1.863944 15 1 0 -1.984568 0.596776 -0.369384 16 1 0 -0.773759 1.693505 -1.006582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433000 0.000000 3 C 2.218537 1.371884 0.000000 4 C 2.136755 2.218537 1.433000 0.000000 5 C 3.341286 3.576592 2.588202 1.509488 0.000000 6 H 3.977146 4.384209 3.469232 2.182511 1.094980 7 H 4.093729 3.984497 2.750487 2.151836 1.099868 8 H 3.404852 3.855674 3.082786 2.168284 1.098672 9 H 2.298404 2.577083 2.149546 1.084981 2.208354 10 H 3.259873 2.230008 1.090828 2.250765 2.973939 11 H 2.250765 1.090828 2.230008 3.259873 4.638448 12 H 1.084981 2.149546 2.577083 2.298404 3.049576 13 C 1.509488 2.588202 3.576592 3.341286 4.533809 14 H 2.182511 3.469232 4.384209 3.977146 4.924493 15 H 2.151836 2.750487 3.984497 4.093729 5.406439 16 H 2.168284 3.082786 3.855674 3.404852 4.606192 6 7 8 9 10 6 H 0.000000 7 H 1.782067 0.000000 8 H 1.770845 1.753538 0.000000 9 H 2.406347 2.942765 2.949441 0.000000 10 H 3.906841 2.708640 3.486057 3.034355 0.000000 11 H 5.440458 4.960919 4.927944 3.490924 2.796476 12 H 3.748192 3.838905 2.771797 2.755202 3.490924 13 C 4.924493 5.406439 4.606192 3.049576 4.638448 14 H 5.243039 5.884064 4.788736 3.748192 5.440458 15 H 5.884064 6.180234 5.505694 3.838905 4.960919 16 H 4.788736 5.505694 4.872884 2.771797 4.927944 11 12 13 14 15 11 H 0.000000 12 H 3.034355 0.000000 13 C 2.973939 2.208354 0.000000 14 H 3.906841 2.406347 1.094980 0.000000 15 H 2.708640 2.942765 1.099868 1.782067 0.000000 16 H 3.486057 2.949441 1.098672 1.770845 1.753538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379303 0.998779 -0.152065 2 6 0 -0.106107 0.677685 1.217516 3 6 0 0.106107 -0.677685 1.217516 4 6 0 0.379303 -0.998779 -0.152065 5 6 0 -0.106107 -2.264420 -0.816207 6 1 0 0.520314 -2.569365 -1.660948 7 1 0 -0.135325 -3.087152 -0.086846 8 1 0 -1.134885 -2.155988 -1.186258 9 1 0 1.264106 -0.547558 -0.588766 10 1 0 -0.016418 -1.398142 2.027352 11 1 0 0.016418 1.398142 2.027352 12 1 0 -1.264106 0.547558 -0.588766 13 6 0 0.106107 2.264420 -0.816207 14 1 0 -0.520314 2.569365 -1.660948 15 1 0 0.135325 3.087152 -0.086846 16 1 0 1.134885 2.155988 -1.186258 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3374442 2.3522405 1.8449764 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0055725345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.20D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002724 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555873217 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000445887 -0.001010236 -0.000541508 2 6 -0.000689531 -0.000046959 0.000151175 3 6 0.000524819 -0.000064083 0.000470076 4 6 -0.000215376 0.001165636 -0.000327917 5 6 -0.000168678 -0.000981545 0.000319380 6 1 0.000071967 -0.000101341 0.000016078 7 1 0.000100874 0.000516250 -0.000088097 8 1 0.000162105 0.000013965 -0.000468838 9 1 0.000495069 0.000365796 0.000598262 10 1 -0.000019268 0.000146888 -0.000076927 11 1 0.000066448 -0.000115081 -0.000101024 12 1 -0.000688279 -0.000496050 0.000130476 13 6 -0.000090882 0.000806562 0.000659609 14 1 -0.000079237 0.000096440 0.000011341 15 1 -0.000001236 -0.000449079 -0.000287711 16 1 0.000085317 0.000152836 -0.000464375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165636 RMS 0.000429056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113753 RMS 0.000402354 Search for a saddle point. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07512 0.00040 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02129 0.02746 0.06348 0.06959 Eigenvalues --- 0.07024 0.07184 0.13094 0.14923 0.15091 Eigenvalues --- 0.15888 0.15894 0.15945 0.15982 0.15990 Eigenvalues --- 0.15992 0.16000 0.16514 0.20885 0.22008 Eigenvalues --- 0.22273 0.26393 0.31389 0.31512 0.33512 Eigenvalues --- 0.33562 0.34051 0.34067 0.34193 0.34222 Eigenvalues --- 0.34735 0.34803 0.35308 0.35346 0.40784 Eigenvalues --- 0.42587 0.51521 Eigenvectors required to have negative eigenvalues: D16 D1 A4 A7 D18 1 0.40668 0.40668 -0.28187 -0.28187 0.24558 D2 D15 D3 D11 A5 1 0.24558 0.22743 0.22743 -0.22553 0.13547 RFO step: Lambda0=7.834941539D-08 Lambda=-9.51748083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05147906 RMS(Int)= 0.00202127 Iteration 2 RMS(Cart)= 0.00209627 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 ClnCor: largest displacement from symmetrization is 2.56D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70798 0.00049 0.00000 -0.00198 -0.00198 2.70599 R2 2.05032 0.00000 0.00000 0.00008 0.00008 2.05039 R3 2.85252 0.00038 0.00000 0.00085 0.00085 2.85337 R4 2.59248 0.00111 0.00000 0.00209 0.00209 2.59457 R5 2.06137 -0.00012 0.00000 0.00008 0.00008 2.06145 R6 2.70798 0.00049 0.00000 -0.00198 -0.00198 2.70599 R7 2.06137 -0.00012 0.00000 0.00008 0.00008 2.06145 R8 2.85252 0.00038 0.00000 0.00085 0.00085 2.85337 R9 2.05032 0.00000 0.00000 0.00008 0.00008 2.05039 R10 2.06921 -0.00004 0.00000 -0.00023 -0.00023 2.06898 R11 2.07845 -0.00012 0.00000 0.00063 0.00063 2.07908 R12 2.07619 0.00022 0.00000 -0.00034 -0.00034 2.07585 R13 2.06921 -0.00004 0.00000 -0.00023 -0.00023 2.06898 R14 2.07845 -0.00012 0.00000 0.00063 0.00063 2.07908 R15 2.07619 0.00022 0.00000 -0.00034 -0.00034 2.07585 A1 2.03417 -0.00010 0.00000 -0.00267 -0.00268 2.03149 A2 2.14966 0.00000 0.00000 0.00065 0.00064 2.15030 A3 2.01956 0.00003 0.00000 -0.00174 -0.00176 2.01780 A4 1.82437 0.00089 0.00000 0.00407 0.00406 1.82843 A5 2.19318 -0.00038 0.00000 -0.00151 -0.00152 2.19166 A6 2.25899 -0.00048 0.00000 -0.00308 -0.00309 2.25590 A7 1.82437 0.00089 0.00000 0.00407 0.00406 1.82843 A8 2.25899 -0.00048 0.00000 -0.00308 -0.00309 2.25590 A9 2.19318 -0.00038 0.00000 -0.00151 -0.00152 2.19166 A10 2.14966 0.00000 0.00000 0.00065 0.00064 2.15030 A11 2.03417 -0.00010 0.00000 -0.00267 -0.00268 2.03149 A12 2.01956 0.00003 0.00000 -0.00174 -0.00176 2.01780 A13 1.97031 -0.00005 0.00000 -0.00459 -0.00460 1.96571 A14 1.92193 -0.00002 0.00000 0.00082 0.00080 1.92273 A15 1.94610 0.00037 0.00000 0.00498 0.00497 1.95108 A16 1.89490 -0.00023 0.00000 -0.00708 -0.00710 1.88780 A17 1.87898 -0.00030 0.00000 -0.00033 -0.00032 1.87866 A18 1.84658 0.00023 0.00000 0.00660 0.00658 1.85316 A19 1.97031 -0.00005 0.00000 -0.00459 -0.00460 1.96571 A20 1.92193 -0.00002 0.00000 0.00082 0.00080 1.92273 A21 1.94610 0.00037 0.00000 0.00498 0.00497 1.95108 A22 1.89490 -0.00023 0.00000 -0.00708 -0.00710 1.88780 A23 1.87898 -0.00030 0.00000 -0.00033 -0.00032 1.87866 A24 1.84658 0.00023 0.00000 0.00660 0.00658 1.85316 D1 1.09472 0.00042 0.00000 0.00573 0.00573 1.10045 D2 -2.16104 0.00074 0.00000 0.00105 0.00104 -2.16000 D3 -2.48409 0.00024 0.00000 -0.00451 -0.00451 -2.48859 D4 0.54333 0.00056 0.00000 -0.00920 -0.00920 0.53414 D5 -2.69640 0.00013 0.00000 -0.08222 -0.08223 -2.77863 D6 -0.57546 -0.00023 0.00000 -0.09390 -0.09390 -0.66936 D7 1.46886 0.00028 0.00000 -0.08215 -0.08214 1.38671 D8 0.01131 -0.00008 0.00000 -0.09260 -0.09261 -0.08130 D9 2.13225 -0.00043 0.00000 -0.10428 -0.10428 2.02797 D10 -2.10662 0.00007 0.00000 -0.09254 -0.09253 -2.19914 D11 0.31889 0.00104 0.00000 0.00039 0.00039 0.31928 D12 -2.70258 0.00068 0.00000 0.00515 0.00515 -2.69743 D13 -2.70258 0.00068 0.00000 0.00515 0.00515 -2.69743 D14 0.55914 0.00033 0.00000 0.00990 0.00990 0.56904 D15 -2.48409 0.00024 0.00000 -0.00451 -0.00451 -2.48859 D16 1.09472 0.00042 0.00000 0.00573 0.00573 1.10045 D17 0.54333 0.00056 0.00000 -0.00920 -0.00920 0.53414 D18 -2.16104 0.00074 0.00000 0.00105 0.00104 -2.16000 D19 -2.69640 0.00013 0.00000 -0.08222 -0.08223 -2.77863 D20 -0.57546 -0.00023 0.00000 -0.09390 -0.09390 -0.66936 D21 1.46886 0.00028 0.00000 -0.08215 -0.08214 1.38671 D22 0.01131 -0.00008 0.00000 -0.09260 -0.09261 -0.08130 D23 2.13225 -0.00043 0.00000 -0.10428 -0.10428 2.02797 D24 -2.10662 0.00007 0.00000 -0.09254 -0.09253 -2.19914 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.146044 0.001800 NO RMS Displacement 0.051466 0.001200 NO Predicted change in Energy=-5.237512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027234 -0.052613 -0.023329 2 6 0 0.008397 -0.044065 1.408471 3 6 0 1.328192 0.049681 1.775144 4 6 0 1.999825 0.523712 0.602676 5 6 0 3.375724 0.056534 0.192111 6 1 0 3.872957 0.756532 -0.487209 7 1 0 4.013269 -0.071507 1.079572 8 1 0 3.342468 -0.922623 -0.304708 9 1 0 1.713364 1.508105 0.247455 10 1 0 1.813163 -0.274305 2.697011 11 1 0 -0.886063 0.003863 2.031085 12 1 0 0.532690 -0.889371 -0.494098 13 6 0 -1.015832 0.638945 -0.868123 14 1 0 -1.062650 0.242596 -1.887648 15 1 0 -2.010004 0.526565 -0.410481 16 1 0 -0.832005 1.719611 -0.939218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431949 0.000000 3 C 2.222040 1.372988 0.000000 4 C 2.148289 2.222040 1.431949 0.000000 5 C 3.357188 3.581696 2.588132 1.509939 0.000000 6 H 3.957207 4.378286 3.477601 2.179605 1.094858 7 H 4.135846 4.018449 2.776355 2.153062 1.100202 8 H 3.439022 3.850049 3.054255 2.172078 1.098492 9 H 2.313482 2.581493 2.146903 1.085022 2.207615 10 H 3.261739 2.229468 1.090872 2.248981 2.970787 11 H 2.248981 1.090872 2.229468 3.261739 4.641920 12 H 1.085022 2.146903 2.581493 2.313482 3.073835 13 C 1.509939 2.588132 3.581696 3.357188 4.555114 14 H 2.179605 3.477601 4.378286 3.957207 4.905015 15 H 2.153062 2.776355 4.018449 4.135846 5.439680 16 H 2.172078 3.054255 3.850049 3.439022 4.663766 6 7 8 9 10 6 H 0.000000 7 H 1.777678 0.000000 8 H 1.770392 1.758012 0.000000 9 H 2.401757 2.911556 2.977802 0.000000 10 H 3.929967 2.738194 3.430658 3.031052 0.000000 11 H 5.436597 4.991444 4.918819 3.493007 2.794039 12 H 3.723765 3.906376 2.816350 2.773407 3.493007 13 C 4.905015 5.439680 4.663766 3.073835 4.641920 14 H 5.156120 5.887954 4.823743 3.723765 5.436597 15 H 5.887954 6.233601 5.546197 3.906376 4.991444 16 H 4.823743 5.546197 4.980987 2.816350 4.918819 11 12 13 14 15 11 H 0.000000 12 H 3.031052 0.000000 13 C 2.970787 2.207615 0.000000 14 H 3.929967 2.401757 1.094858 0.000000 15 H 2.738194 2.911556 1.100202 1.777678 0.000000 16 H 3.430658 2.977802 1.098492 1.770392 1.758012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378167 1.005373 -0.153567 2 6 0 -0.104892 0.678433 1.213514 3 6 0 0.104892 -0.678433 1.213514 4 6 0 0.378167 -1.005373 -0.153567 5 6 0 -0.104892 -2.275140 -0.812553 6 1 0 0.475173 -2.533891 -1.704342 7 1 0 -0.041983 -3.116518 -0.106457 8 1 0 -1.159759 -2.203977 -1.110673 9 1 0 1.268084 -0.561168 -0.587161 10 1 0 -0.023967 -1.396814 2.024271 11 1 0 0.023967 1.396814 2.024271 12 1 0 -1.268084 0.561168 -0.587161 13 6 0 0.104892 2.275140 -0.812553 14 1 0 -0.475173 2.533891 -1.704342 15 1 0 0.041983 3.116518 -0.106457 16 1 0 1.159759 2.203977 -1.110673 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3747441 2.3312389 1.8347894 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7326271516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.20D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001238 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555925734 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000489445 -0.000640210 -0.000754270 2 6 0.000026643 0.000789261 0.000983580 3 6 -0.000428554 -0.001060211 0.000532323 4 6 -0.000119207 0.000889807 -0.000642169 5 6 -0.000028901 0.000043755 -0.000206304 6 1 0.000044911 -0.000070474 -0.000101199 7 1 -0.000125018 -0.000062919 0.000013821 8 1 0.000026664 -0.000075122 0.000109740 9 1 0.000071770 0.000054641 0.000095489 10 1 -0.000018232 0.000182420 0.000027899 11 1 0.000018171 -0.000182461 -0.000027667 12 1 -0.000103855 -0.000076271 0.000025527 13 6 0.000128225 0.000023205 -0.000168318 14 1 0.000003442 0.000103071 -0.000081174 15 1 0.000097013 0.000044039 0.000091806 16 1 -0.000082516 0.000037469 0.000100917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060211 RMS 0.000351294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955783 RMS 0.000289221 Search for a saddle point. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09198 0.00023 0.00639 0.01396 0.01673 Eigenvalues --- 0.02096 0.02101 0.02664 0.06240 0.06959 Eigenvalues --- 0.07024 0.07186 0.13273 0.14961 0.15091 Eigenvalues --- 0.15779 0.15894 0.15952 0.15988 0.15995 Eigenvalues --- 0.15996 0.16000 0.16493 0.20971 0.22008 Eigenvalues --- 0.22273 0.25659 0.31389 0.31514 0.33512 Eigenvalues --- 0.33566 0.34047 0.34067 0.34192 0.34222 Eigenvalues --- 0.34735 0.34803 0.35308 0.35343 0.40784 Eigenvalues --- 0.42542 0.51469 Eigenvectors required to have negative eigenvalues: D16 D1 A4 A7 D2 1 -0.39325 -0.39325 0.30113 0.30113 -0.24961 D18 D15 D3 D11 A5 1 -0.24961 -0.23847 -0.23847 0.20897 -0.14414 RFO step: Lambda0=1.616010082D-05 Lambda=-3.84180425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04554065 RMS(Int)= 0.00155498 Iteration 2 RMS(Cart)= 0.00161242 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 3.83D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70599 0.00080 0.00000 -0.00114 -0.00114 2.70486 R2 2.05039 0.00000 0.00000 -0.00019 -0.00019 2.05021 R3 2.85337 0.00002 0.00000 -0.00069 -0.00069 2.85269 R4 2.59457 -0.00060 0.00000 0.00162 0.00162 2.59619 R5 2.06145 -0.00004 0.00000 0.00010 0.00010 2.06155 R6 2.70599 0.00080 0.00000 -0.00114 -0.00114 2.70486 R7 2.06145 -0.00004 0.00000 0.00010 0.00010 2.06155 R8 2.85337 0.00002 0.00000 -0.00069 -0.00069 2.85269 R9 2.05039 0.00000 0.00000 -0.00019 -0.00019 2.05021 R10 2.06898 0.00004 0.00000 -0.00013 -0.00013 2.06886 R11 2.07908 -0.00005 0.00000 0.00057 0.00057 2.07965 R12 2.07585 0.00001 0.00000 -0.00042 -0.00042 2.07543 R13 2.06898 0.00004 0.00000 -0.00013 -0.00013 2.06886 R14 2.07908 -0.00005 0.00000 0.00057 0.00057 2.07965 R15 2.07585 0.00001 0.00000 -0.00042 -0.00042 2.07543 A1 2.03149 0.00005 0.00000 0.00023 0.00023 2.03172 A2 2.15030 -0.00014 0.00000 -0.00106 -0.00106 2.14924 A3 2.01780 0.00011 0.00000 0.00100 0.00100 2.01880 A4 1.82843 -0.00096 0.00000 0.00378 0.00378 1.83221 A5 2.19166 0.00050 0.00000 -0.00100 -0.00100 2.19066 A6 2.25590 0.00047 0.00000 -0.00240 -0.00240 2.25351 A7 1.82843 -0.00096 0.00000 0.00378 0.00378 1.83221 A8 2.25590 0.00047 0.00000 -0.00240 -0.00240 2.25351 A9 2.19166 0.00050 0.00000 -0.00100 -0.00100 2.19066 A10 2.15030 -0.00014 0.00000 -0.00106 -0.00106 2.14924 A11 2.03149 0.00005 0.00000 0.00023 0.00023 2.03172 A12 2.01780 0.00011 0.00000 0.00100 0.00100 2.01880 A13 1.96571 0.00018 0.00000 0.00073 0.00073 1.96644 A14 1.92273 -0.00016 0.00000 -0.00183 -0.00183 1.92091 A15 1.95108 -0.00001 0.00000 0.00054 0.00054 1.95161 A16 1.88780 0.00007 0.00000 -0.00114 -0.00114 1.88666 A17 1.87866 -0.00004 0.00000 0.00201 0.00201 1.88067 A18 1.85316 -0.00005 0.00000 -0.00035 -0.00035 1.85280 A19 1.96571 0.00018 0.00000 0.00073 0.00073 1.96644 A20 1.92273 -0.00016 0.00000 -0.00183 -0.00183 1.92091 A21 1.95108 -0.00001 0.00000 0.00054 0.00054 1.95161 A22 1.88780 0.00007 0.00000 -0.00114 -0.00114 1.88666 A23 1.87866 -0.00004 0.00000 0.00201 0.00201 1.88067 A24 1.85316 -0.00005 0.00000 -0.00035 -0.00035 1.85280 D1 1.10045 0.00005 0.00000 -0.00958 -0.00958 1.09087 D2 -2.16000 0.00021 0.00000 -0.00655 -0.00655 -2.16655 D3 -2.48859 0.00014 0.00000 -0.00887 -0.00887 -2.49746 D4 0.53414 0.00030 0.00000 -0.00584 -0.00584 0.52830 D5 -2.77863 -0.00009 0.00000 -0.07576 -0.07576 -2.85439 D6 -0.66936 0.00001 0.00000 -0.07801 -0.07801 -0.74736 D7 1.38671 -0.00016 0.00000 -0.07929 -0.07929 1.30742 D8 -0.08130 -0.00001 0.00000 -0.07523 -0.07522 -0.15653 D9 2.02797 0.00008 0.00000 -0.07748 -0.07748 1.95050 D10 -2.19914 -0.00009 0.00000 -0.07876 -0.07876 -2.27791 D11 0.31928 0.00038 0.00000 0.00761 0.00761 0.32689 D12 -2.69743 0.00021 0.00000 0.00427 0.00427 -2.69316 D13 -2.69743 0.00021 0.00000 0.00427 0.00427 -2.69316 D14 0.56904 0.00004 0.00000 0.00093 0.00093 0.56998 D15 -2.48859 0.00014 0.00000 -0.00887 -0.00887 -2.49746 D16 1.10045 0.00005 0.00000 -0.00958 -0.00958 1.09087 D17 0.53414 0.00030 0.00000 -0.00584 -0.00584 0.52830 D18 -2.16000 0.00021 0.00000 -0.00655 -0.00655 -2.16655 D19 -2.77863 -0.00009 0.00000 -0.07576 -0.07576 -2.85439 D20 -0.66936 0.00001 0.00000 -0.07801 -0.07801 -0.74736 D21 1.38671 -0.00016 0.00000 -0.07929 -0.07929 1.30742 D22 -0.08130 -0.00001 0.00000 -0.07523 -0.07522 -0.15653 D23 2.02797 0.00008 0.00000 -0.07748 -0.07748 1.95050 D24 -2.19914 -0.00009 0.00000 -0.07876 -0.07876 -2.27791 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.140382 0.001800 NO RMS Displacement 0.045566 0.001200 NO Predicted change in Energy=-1.251961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020181 -0.046785 -0.028327 2 6 0 0.008961 -0.036138 1.402938 3 6 0 1.331043 0.044057 1.767795 4 6 0 2.008884 0.519236 0.600107 5 6 0 3.385205 0.048873 0.195977 6 1 0 3.858340 0.709511 -0.537690 7 1 0 4.039785 -0.005864 1.078948 8 1 0 3.361925 -0.962977 -0.230421 9 1 0 1.726168 1.504848 0.245570 10 1 0 1.812236 -0.288134 2.688786 11 1 0 -0.882487 0.019478 2.029316 12 1 0 0.522146 -0.884590 -0.500737 13 6 0 -1.026622 0.645724 -0.867051 14 1 0 -1.029655 0.302006 -1.906482 15 1 0 -2.027193 0.467210 -0.445035 16 1 0 -0.888187 1.735206 -0.874985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431348 0.000000 3 C 2.225459 1.373845 0.000000 4 C 2.161076 2.225459 1.431348 0.000000 5 C 3.373847 3.586502 2.586545 1.509577 0.000000 6 H 3.944984 4.374899 3.485014 2.179742 1.094791 7 H 4.169526 4.043937 2.795405 2.151646 1.100504 8 H 3.470951 3.843079 3.021832 2.171970 1.098271 9 H 2.322278 2.581267 2.146440 1.084923 2.207878 10 H 3.263804 2.229060 1.090928 2.247910 2.966800 11 H 2.247910 1.090928 2.229060 3.263804 4.644910 12 H 1.084923 2.146440 2.581267 2.322278 3.090933 13 C 1.509577 2.586545 3.586502 3.373847 4.577168 14 H 2.179742 3.485014 4.374899 3.944984 4.896468 15 H 2.151646 2.795405 4.043937 4.169526 5.466256 16 H 2.171970 3.021832 3.843079 3.470951 4.717261 6 7 8 9 10 6 H 0.000000 7 H 1.777133 0.000000 8 H 1.771457 1.757842 0.000000 9 H 2.406702 2.886104 2.998739 0.000000 10 H 3.948669 2.762830 3.373236 3.031749 0.000000 11 H 5.435173 5.013243 4.907816 3.491869 2.791247 12 H 3.697664 3.954914 2.853692 2.777779 3.491869 13 C 4.896468 5.466256 4.717261 3.090933 4.644910 14 H 5.092362 5.891248 4.867786 3.697664 5.435173 15 H 5.891248 6.273321 5.579793 3.954914 5.013243 16 H 4.867786 5.579793 5.075343 2.853692 4.907816 11 12 13 14 15 11 H 0.000000 12 H 3.031749 0.000000 13 C 2.966800 2.207878 0.000000 14 H 3.948669 2.406702 1.094791 0.000000 15 H 2.762830 2.886104 1.100504 1.777133 0.000000 16 H 3.373236 2.998739 1.098271 1.771457 1.757842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378156 1.012206 -0.155769 2 6 0 -0.101145 0.679435 1.208521 3 6 0 0.101145 -0.679435 1.208521 4 6 0 0.378156 -1.012206 -0.155769 5 6 0 -0.101145 -2.286348 -0.808191 6 1 0 0.430283 -2.509561 -1.738958 7 1 0 0.037344 -3.136438 -0.123153 8 1 0 -1.174852 -2.249333 -1.036189 9 1 0 1.267562 -0.567714 -0.589865 10 1 0 -0.032885 -1.395236 2.020795 11 1 0 0.032885 1.395236 2.020795 12 1 0 -1.267562 0.567714 -0.589865 13 6 0 0.101145 2.286348 -0.808191 14 1 0 -0.430283 2.509561 -1.738958 15 1 0 -0.037344 3.136438 -0.123153 16 1 0 1.174852 2.249333 -1.036189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4230564 2.3103846 1.8249948 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5071449466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.21D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001264 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555945498 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000331802 -0.000491902 -0.000034884 2 6 0.000223414 0.000479304 0.000300227 3 6 -0.000298136 -0.000529678 -0.000018396 4 6 0.000263966 0.000446171 0.000290741 5 6 -0.000041269 -0.000151649 -0.000200901 6 1 -0.000028414 -0.000003732 0.000041887 7 1 0.000070782 0.000023255 0.000001522 8 1 0.000015620 -0.000007141 0.000030846 9 1 -0.000160853 -0.000162989 -0.000207472 10 1 0.000031158 0.000077575 -0.000032326 11 1 -0.000004962 -0.000059915 -0.000066478 12 1 0.000226131 0.000206997 -0.000038740 13 6 0.000119614 0.000204465 -0.000094594 14 1 0.000004318 -0.000012512 0.000048996 15 1 -0.000060486 -0.000016314 -0.000040354 16 1 -0.000029081 -0.000001933 0.000019925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529678 RMS 0.000193758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245856 RMS 0.000098966 Search for a saddle point. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10529 0.00009 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02106 0.02745 0.06319 0.06959 Eigenvalues --- 0.07022 0.07186 0.13229 0.14972 0.15091 Eigenvalues --- 0.15741 0.15894 0.15951 0.15988 0.15995 Eigenvalues --- 0.15995 0.16000 0.16507 0.20973 0.22008 Eigenvalues --- 0.22273 0.24688 0.31389 0.31509 0.33512 Eigenvalues --- 0.33562 0.34045 0.34067 0.34191 0.34222 Eigenvalues --- 0.34735 0.34802 0.35308 0.35340 0.40784 Eigenvalues --- 0.42589 0.51368 Eigenvectors required to have negative eigenvalues: D1 D16 A7 A4 D18 1 -0.37952 -0.37952 0.31708 0.31708 -0.25170 D2 D3 D15 D11 A5 1 -0.25170 -0.23565 -0.23565 0.18541 -0.15493 RFO step: Lambda0=1.153716706D-11 Lambda=-4.23173342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08978718 RMS(Int)= 0.00640202 Iteration 2 RMS(Cart)= 0.00666438 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 ClnCor: largest displacement from symmetrization is 3.79D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70486 0.00014 0.00000 -0.00117 -0.00117 2.70369 R2 2.05021 -0.00004 0.00000 -0.00035 -0.00035 2.04986 R3 2.85269 0.00009 0.00000 -0.00042 -0.00042 2.85226 R4 2.59619 -0.00018 0.00000 0.00080 0.00080 2.59699 R5 2.06155 -0.00004 0.00000 -0.00002 -0.00002 2.06153 R6 2.70486 0.00014 0.00000 -0.00117 -0.00117 2.70369 R7 2.06155 -0.00004 0.00000 -0.00002 -0.00002 2.06153 R8 2.85269 0.00009 0.00000 -0.00042 -0.00042 2.85226 R9 2.05021 -0.00004 0.00000 -0.00035 -0.00035 2.04986 R10 2.06886 -0.00004 0.00000 -0.00071 -0.00071 2.06814 R11 2.07965 0.00004 0.00000 0.00159 0.00159 2.08124 R12 2.07543 -0.00001 0.00000 -0.00094 -0.00094 2.07449 R13 2.06886 -0.00004 0.00000 -0.00071 -0.00071 2.06814 R14 2.07965 0.00004 0.00000 0.00159 0.00159 2.08124 R15 2.07543 -0.00001 0.00000 -0.00094 -0.00094 2.07449 A1 2.03172 0.00000 0.00000 0.00040 0.00039 2.03211 A2 2.14924 0.00010 0.00000 0.00196 0.00196 2.15120 A3 2.01880 -0.00002 0.00000 -0.00017 -0.00018 2.01862 A4 1.83221 -0.00025 0.00000 0.00244 0.00244 1.83465 A5 2.19066 0.00005 0.00000 -0.00074 -0.00074 2.18992 A6 2.25351 0.00020 0.00000 -0.00184 -0.00184 2.25167 A7 1.83221 -0.00025 0.00000 0.00244 0.00244 1.83465 A8 2.25351 0.00020 0.00000 -0.00184 -0.00184 2.25167 A9 2.19066 0.00005 0.00000 -0.00074 -0.00074 2.18992 A10 2.14924 0.00010 0.00000 0.00196 0.00196 2.15120 A11 2.03172 0.00000 0.00000 0.00040 0.00039 2.03211 A12 2.01880 -0.00002 0.00000 -0.00017 -0.00018 2.01862 A13 1.96644 -0.00005 0.00000 -0.00356 -0.00357 1.96287 A14 1.92091 0.00006 0.00000 -0.00082 -0.00083 1.92007 A15 1.95161 0.00003 0.00000 0.00355 0.00355 1.95516 A16 1.88666 -0.00003 0.00000 -0.00622 -0.00624 1.88042 A17 1.88067 0.00002 0.00000 0.00403 0.00403 1.88470 A18 1.85280 -0.00002 0.00000 0.00316 0.00316 1.85596 A19 1.96644 -0.00005 0.00000 -0.00356 -0.00357 1.96287 A20 1.92091 0.00006 0.00000 -0.00082 -0.00083 1.92007 A21 1.95161 0.00003 0.00000 0.00355 0.00355 1.95516 A22 1.88666 -0.00003 0.00000 -0.00622 -0.00624 1.88042 A23 1.88067 0.00002 0.00000 0.00403 0.00403 1.88470 A24 1.85280 -0.00002 0.00000 0.00316 0.00316 1.85596 D1 1.09087 -0.00019 0.00000 -0.00830 -0.00830 1.08257 D2 -2.16655 -0.00014 0.00000 -0.00955 -0.00955 -2.17609 D3 -2.49746 0.00001 0.00000 -0.00283 -0.00283 -2.50029 D4 0.52830 0.00006 0.00000 -0.00407 -0.00407 0.52423 D5 -2.85439 -0.00011 0.00000 -0.14765 -0.14766 -3.00204 D6 -0.74736 -0.00014 0.00000 -0.15855 -0.15855 -0.90591 D7 1.30742 -0.00012 0.00000 -0.15293 -0.15293 1.15449 D8 -0.15653 0.00010 0.00000 -0.14208 -0.14209 -0.29862 D9 1.95050 0.00006 0.00000 -0.15299 -0.15298 1.79751 D10 -2.27791 0.00009 0.00000 -0.14737 -0.14737 -2.42527 D11 0.32689 -0.00002 0.00000 -0.00012 -0.00012 0.32677 D12 -2.69316 -0.00006 0.00000 0.00107 0.00107 -2.69209 D13 -2.69316 -0.00006 0.00000 0.00107 0.00107 -2.69209 D14 0.56998 -0.00009 0.00000 0.00225 0.00225 0.57223 D15 -2.49746 0.00001 0.00000 -0.00283 -0.00283 -2.50029 D16 1.09087 -0.00019 0.00000 -0.00830 -0.00830 1.08257 D17 0.52830 0.00006 0.00000 -0.00407 -0.00407 0.52423 D18 -2.16655 -0.00014 0.00000 -0.00955 -0.00955 -2.17609 D19 -2.85439 -0.00011 0.00000 -0.14765 -0.14766 -3.00204 D20 -0.74736 -0.00014 0.00000 -0.15855 -0.15855 -0.90591 D21 1.30742 -0.00012 0.00000 -0.15293 -0.15293 1.15449 D22 -0.15653 0.00010 0.00000 -0.14208 -0.14209 -0.29862 D23 1.95050 0.00006 0.00000 -0.15299 -0.15298 1.79751 D24 -2.27791 0.00009 0.00000 -0.14737 -0.14737 -2.42527 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.267288 0.001800 NO RMS Displacement 0.089905 0.001200 NO Predicted change in Energy=-2.690689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013898 -0.036827 -0.028493 2 6 0 0.008568 -0.029435 1.402209 3 6 0 1.332313 0.037944 1.765217 4 6 0 2.015302 0.509369 0.599766 5 6 0 3.388438 0.031087 0.194937 6 1 0 3.801422 0.604439 -0.640799 7 1 0 4.085194 0.124444 1.042742 8 1 0 3.387840 -1.029335 -0.088979 9 1 0 1.737125 1.495174 0.242750 10 1 0 1.810334 -0.302283 2.684911 11 1 0 -0.880179 0.033900 2.031664 12 1 0 0.513111 -0.873620 -0.505168 13 6 0 -1.030471 0.663095 -0.863685 14 1 0 -0.939428 0.429534 -1.929003 15 1 0 -2.038188 0.360102 -0.538630 16 1 0 -0.984547 1.754073 -0.750729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430731 0.000000 3 C 2.227376 1.374270 0.000000 4 C 2.167639 2.227376 1.430731 0.000000 5 C 3.382611 3.589525 2.587175 1.509352 0.000000 6 H 3.889920 4.354471 3.493755 2.176755 1.094414 7 H 4.212957 4.095336 2.847420 2.151476 1.101344 8 H 3.517416 3.826607 2.966870 2.173900 1.097771 9 H 2.321662 2.580056 2.145996 1.084737 2.207413 10 H 3.264998 2.228482 1.090915 2.246914 2.966736 11 H 2.246914 1.090915 2.228482 3.264998 4.647006 12 H 1.084737 2.145996 2.580056 2.321662 3.094534 13 C 1.509352 2.587175 3.589525 3.382611 4.587687 14 H 2.176755 3.493755 4.354471 3.889920 4.837386 15 H 2.151476 2.847420 4.095336 4.212957 5.485858 16 H 2.173900 2.966870 3.826607 3.517416 4.794368 6 7 8 9 10 6 H 0.000000 7 H 1.773480 0.000000 8 H 1.773350 1.760199 0.000000 9 H 2.415655 2.834134 3.034477 0.000000 10 H 3.980819 2.837922 3.272857 3.033211 0.000000 11 H 5.420789 5.063704 4.882989 3.490819 2.789017 12 H 3.607774 4.018946 2.908870 2.769255 3.490819 13 C 4.837386 5.485858 4.794368 3.094534 4.647006 14 H 4.915864 5.845612 4.923336 3.607774 5.420789 15 H 5.845612 6.328671 5.619119 4.018946 5.063704 16 H 4.923336 5.619119 5.225231 2.908870 4.882989 11 12 13 14 15 11 H 0.000000 12 H 3.033211 0.000000 13 C 2.966736 2.207413 0.000000 14 H 3.980819 2.415655 1.094414 0.000000 15 H 2.837922 2.834134 1.101344 1.773480 0.000000 16 H 3.272857 3.034477 1.097771 1.773350 1.760199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087625 1.080271 -0.155865 2 6 0 0.087625 0.681525 1.206955 3 6 0 -0.087625 -0.681525 1.206955 4 6 0 0.087625 -1.080271 -0.155865 5 6 0 -0.717010 -2.178902 -0.806800 6 1 0 -0.346715 -2.433356 -1.804736 7 1 0 -0.676473 -3.091181 -0.191121 8 1 0 -1.778507 -1.913811 -0.896543 9 1 0 1.061555 -0.888986 -0.593502 10 1 0 -0.412475 -1.332110 2.020163 11 1 0 0.412475 1.332110 2.020163 12 1 0 -1.061555 0.888986 -0.593502 13 6 0 0.717010 2.178902 -0.806800 14 1 0 0.346715 2.433356 -1.804736 15 1 0 0.676473 3.091181 -0.191121 16 1 0 1.778507 1.913811 -0.896543 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4423086 2.3002355 1.8193602 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3814114660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.19D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990880 0.000000 0.000000 0.134751 Ang= 15.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555970147 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000053907 -0.000147094 0.000134822 2 6 0.000361196 0.000581457 0.000304136 3 6 -0.000411441 -0.000615330 -0.000114625 4 6 -0.000030476 0.000090207 0.000183449 5 6 0.000134194 -0.000046099 0.000082579 6 1 -0.000023126 0.000112163 -0.000113551 7 1 0.000071870 -0.000009671 -0.000100824 8 1 -0.000068411 0.000158793 0.000036410 9 1 0.000114438 0.000058592 -0.000073307 10 1 0.000024558 0.000011656 0.000007080 11 1 -0.000023829 -0.000011164 -0.000009828 12 1 -0.000059538 -0.000021581 -0.000133763 13 6 -0.000160768 0.000028184 0.000017653 14 1 0.000084448 -0.000070823 -0.000117737 15 1 -0.000015031 0.000047989 -0.000113558 16 1 0.000055824 -0.000167278 0.000011067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615330 RMS 0.000173934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564994 RMS 0.000173029 Search for a saddle point. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10594 0.00003 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02120 0.02685 0.06556 0.06959 Eigenvalues --- 0.06999 0.07186 0.12736 0.14993 0.15091 Eigenvalues --- 0.15704 0.15894 0.15953 0.15990 0.15996 Eigenvalues --- 0.15998 0.16000 0.16381 0.21031 0.22008 Eigenvalues --- 0.22273 0.24911 0.31389 0.31514 0.33512 Eigenvalues --- 0.33558 0.34044 0.34067 0.34200 0.34222 Eigenvalues --- 0.34735 0.34803 0.35308 0.35341 0.40784 Eigenvalues --- 0.42362 0.51343 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D18 1 0.37763 0.37763 -0.31750 -0.31750 0.26016 D2 D3 D15 D11 A5 1 0.26016 0.23196 0.23196 -0.16654 0.15523 RFO step: Lambda0=6.674053029D-08 Lambda=-4.96206522D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11300614 RMS(Int)= 0.01023708 Iteration 2 RMS(Cart)= 0.01073106 RMS(Int)= 0.00006075 Iteration 3 RMS(Cart)= 0.00007973 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000773 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70369 0.00020 0.00000 -0.00125 -0.00125 2.70244 R2 2.04986 0.00005 0.00000 -0.00008 -0.00008 2.04978 R3 2.85226 0.00007 0.00000 -0.00005 -0.00005 2.85221 R4 2.59699 -0.00022 0.00000 0.00014 0.00014 2.59714 R5 2.06153 0.00001 0.00000 0.00021 0.00021 2.06174 R6 2.70369 0.00020 0.00000 -0.00125 -0.00125 2.70244 R7 2.06153 0.00001 0.00000 0.00021 0.00021 2.06174 R8 2.85226 0.00007 0.00000 -0.00005 -0.00005 2.85221 R9 2.04986 0.00005 0.00000 -0.00008 -0.00008 2.04978 R10 2.06814 0.00014 0.00000 0.00038 0.00038 2.06852 R11 2.08124 -0.00003 0.00000 0.00171 0.00171 2.08295 R12 2.07449 -0.00016 0.00000 -0.00262 -0.00262 2.07187 R13 2.06814 0.00014 0.00000 0.00038 0.00038 2.06852 R14 2.08124 -0.00003 0.00000 0.00171 0.00171 2.08295 R15 2.07449 -0.00016 0.00000 -0.00262 -0.00262 2.07187 A1 2.03211 -0.00010 0.00000 -0.00168 -0.00168 2.03044 A2 2.15120 0.00051 0.00000 0.00708 0.00708 2.15827 A3 2.01862 -0.00037 0.00000 -0.00615 -0.00615 2.01247 A4 1.83465 -0.00004 0.00000 0.00147 0.00147 1.83612 A5 2.18992 0.00004 0.00000 0.00045 0.00045 2.19037 A6 2.25167 0.00004 0.00000 -0.00126 -0.00126 2.25040 A7 1.83465 -0.00004 0.00000 0.00147 0.00147 1.83612 A8 2.25167 0.00004 0.00000 -0.00126 -0.00126 2.25040 A9 2.18992 0.00004 0.00000 0.00045 0.00045 2.19037 A10 2.15120 0.00051 0.00000 0.00708 0.00708 2.15827 A11 2.03211 -0.00010 0.00000 -0.00168 -0.00168 2.03044 A12 2.01862 -0.00037 0.00000 -0.00615 -0.00615 2.01247 A13 1.96287 -0.00015 0.00000 -0.00688 -0.00689 1.95599 A14 1.92007 0.00022 0.00000 0.00253 0.00251 1.92258 A15 1.95516 -0.00011 0.00000 0.00269 0.00268 1.95784 A16 1.88042 -0.00003 0.00000 -0.00845 -0.00847 1.87195 A17 1.88470 0.00007 0.00000 0.00507 0.00508 1.88978 A18 1.85596 -0.00001 0.00000 0.00529 0.00527 1.86124 A19 1.96287 -0.00015 0.00000 -0.00688 -0.00689 1.95599 A20 1.92007 0.00022 0.00000 0.00253 0.00251 1.92258 A21 1.95516 -0.00011 0.00000 0.00269 0.00268 1.95784 A22 1.88042 -0.00003 0.00000 -0.00845 -0.00847 1.87195 A23 1.88470 0.00007 0.00000 0.00507 0.00508 1.88978 A24 1.85596 -0.00001 0.00000 0.00529 0.00527 1.86124 D1 1.08257 -0.00013 0.00000 -0.01085 -0.01085 1.07172 D2 -2.17609 0.00015 0.00000 -0.00531 -0.00531 -2.18140 D3 -2.50029 -0.00015 0.00000 -0.01447 -0.01447 -2.51476 D4 0.52423 0.00013 0.00000 -0.00893 -0.00892 0.51530 D5 -3.00204 -0.00007 0.00000 -0.19018 -0.19019 3.09095 D6 -0.90591 -0.00005 0.00000 -0.20370 -0.20369 -1.10961 D7 1.15449 0.00003 0.00000 -0.19375 -0.19374 0.96075 D8 -0.29862 -0.00003 0.00000 -0.19277 -0.19279 -0.49141 D9 1.79751 0.00000 0.00000 -0.20629 -0.20629 1.59122 D10 -2.42527 0.00007 0.00000 -0.19635 -0.19634 -2.62161 D11 0.32677 0.00056 0.00000 0.01130 0.01130 0.33807 D12 -2.69209 0.00027 0.00000 0.00532 0.00532 -2.68677 D13 -2.69209 0.00027 0.00000 0.00532 0.00532 -2.68677 D14 0.57223 -0.00002 0.00000 -0.00066 -0.00066 0.57157 D15 -2.50029 -0.00015 0.00000 -0.01447 -0.01447 -2.51476 D16 1.08257 -0.00013 0.00000 -0.01085 -0.01085 1.07172 D17 0.52423 0.00013 0.00000 -0.00893 -0.00892 0.51530 D18 -2.17609 0.00015 0.00000 -0.00531 -0.00531 -2.18140 D19 -3.00204 -0.00007 0.00000 -0.19018 -0.19019 3.09095 D20 -0.90591 -0.00005 0.00000 -0.20370 -0.20369 -1.10961 D21 1.15449 0.00003 0.00000 -0.19375 -0.19374 0.96075 D22 -0.29862 -0.00003 0.00000 -0.19277 -0.19279 -0.49141 D23 1.79751 0.00000 0.00000 -0.20629 -0.20629 1.59122 D24 -2.42527 0.00007 0.00000 -0.19635 -0.19634 -2.62161 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.333867 0.001800 NO RMS Displacement 0.114097 0.001200 NO Predicted change in Energy=-3.640005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004610 -0.021975 -0.023166 2 6 0 0.006677 -0.014744 1.406883 3 6 0 1.332978 0.022427 1.765169 4 6 0 2.022119 0.492852 0.603755 5 6 0 3.391766 0.011190 0.191283 6 1 0 3.717803 0.458286 -0.753167 7 1 0 4.136699 0.284005 0.956529 8 1 0 3.433044 -1.079510 0.087696 9 1 0 1.754363 1.484030 0.253840 10 1 0 1.805871 -0.333298 2.681775 11 1 0 -0.877443 0.063750 2.041315 12 1 0 0.491778 -0.865236 -0.500814 13 6 0 -1.033328 0.683309 -0.861809 14 1 0 -0.824984 0.596468 -1.932899 15 1 0 -2.027928 0.242179 -0.685376 16 1 0 -1.113294 1.747928 -0.612304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430069 0.000000 3 C 2.228155 1.374345 0.000000 4 C 2.174493 2.228155 1.430069 0.000000 5 C 3.394100 3.596829 2.591496 1.509326 0.000000 6 H 3.814623 4.319957 3.495623 2.172044 1.094615 7 H 4.257650 4.165231 2.929706 2.153953 1.102249 8 H 3.589545 3.822823 2.904903 2.174707 1.096386 9 H 2.325171 2.574925 2.144287 1.084698 2.203238 10 H 3.264685 2.227987 1.091024 2.246653 2.972589 11 H 2.246653 1.091024 2.227987 3.264685 4.653120 12 H 1.084698 2.144287 2.574925 2.325171 3.107579 13 C 1.509326 2.591496 3.596829 3.394100 4.598066 14 H 2.172044 3.495623 4.319957 3.814623 4.757697 15 H 2.153953 2.929706 4.165231 4.257650 5.494996 16 H 2.174707 2.904903 3.822823 3.589545 4.894647 6 7 8 9 10 6 H 0.000000 7 H 1.768872 0.000000 8 H 1.775656 1.763285 0.000000 9 H 2.433374 2.758506 3.068764 0.000000 10 H 4.010102 2.964843 3.151789 3.033184 0.000000 11 H 5.392687 5.134871 4.868673 3.484059 2.787115 12 H 3.496087 4.090238 3.007208 2.771764 3.484059 13 C 4.757697 5.494996 4.894647 3.107579 4.653120 14 H 4.695505 5.750193 5.002251 3.496087 5.392687 15 H 5.750193 6.379673 5.671572 4.090238 5.134871 16 H 5.002251 5.671572 5.399407 3.007208 4.868673 11 12 13 14 15 11 H 0.000000 12 H 3.033184 0.000000 13 C 2.972589 2.203238 0.000000 14 H 4.010102 2.433374 1.094615 0.000000 15 H 2.964843 2.758506 1.102249 1.768872 0.000000 16 H 3.151789 3.068764 1.096386 1.775656 1.763285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090404 1.083481 -0.152363 2 6 0 0.090404 0.681200 1.207995 3 6 0 -0.090404 -0.681200 1.207995 4 6 0 0.090404 -1.083481 -0.152363 5 6 0 -0.697577 -2.190648 -0.809121 6 1 0 -0.441692 -2.305830 -1.867156 7 1 0 -0.485321 -3.152701 -0.314798 8 1 0 -1.779459 -2.030253 -0.732523 9 1 0 1.064725 -0.887146 -0.586783 10 1 0 -0.417771 -1.329462 2.022195 11 1 0 0.417771 1.329462 2.022195 12 1 0 -1.064725 0.887146 -0.586783 13 6 0 0.697577 2.190648 -0.809121 14 1 0 0.441692 2.305830 -1.867156 15 1 0 0.485321 3.152701 -0.314798 16 1 0 1.779459 2.030253 -0.732523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4410421 2.2903805 1.8110467 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1951757989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.17D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006358 Ang= -0.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556035714 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000426233 0.000158718 0.000338182 2 6 -0.000258202 0.000057365 -0.000113244 3 6 0.000284681 -0.000039514 0.000013374 4 6 0.000222825 -0.000295846 0.000429019 5 6 0.000324798 0.000276282 0.000760107 6 1 -0.000094479 -0.000001501 -0.000204272 7 1 -0.000018492 0.000037714 -0.000265527 8 1 -0.000074499 -0.000031342 -0.000234402 9 1 0.000185147 0.000149022 -0.000190204 10 1 -0.000039494 -0.000071423 -0.000094331 11 1 0.000073695 0.000094480 -0.000034668 12 1 -0.000057216 -0.000062777 -0.000292319 13 6 -0.000625282 -0.000478855 0.000373240 14 1 0.000180570 0.000059539 -0.000120438 15 1 0.000147114 0.000048998 -0.000219603 16 1 0.000175067 0.000099140 -0.000144912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760107 RMS 0.000246326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911911 RMS 0.000280415 Search for a saddle point. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10599 -0.00007 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02120 0.02685 0.06556 0.06960 Eigenvalues --- 0.06998 0.07187 0.12736 0.14992 0.15091 Eigenvalues --- 0.15705 0.15894 0.15954 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16381 0.21031 0.22008 Eigenvalues --- 0.22273 0.24909 0.31389 0.31514 0.33512 Eigenvalues --- 0.33558 0.34044 0.34067 0.34200 0.34222 Eigenvalues --- 0.34735 0.34803 0.35308 0.35341 0.40784 Eigenvalues --- 0.42362 0.51342 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D18 1 0.37795 0.37795 -0.31733 -0.31733 0.26023 D2 D3 D15 D11 A5 1 0.26023 0.23224 0.23224 -0.16663 0.15547 RFO step: Lambda0=1.279457235D-05 Lambda=-1.56552251D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11661978 RMS(Int)= 0.07131471 Iteration 2 RMS(Cart)= 0.09579760 RMS(Int)= 0.00724716 Iteration 3 RMS(Cart)= 0.00749049 RMS(Int)= 0.00004684 Iteration 4 RMS(Cart)= 0.00003310 RMS(Int)= 0.00003947 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003947 ClnCor: largest displacement from symmetrization is 6.49D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00007 0.00000 0.00074 0.00074 2.70318 R2 2.04978 0.00015 0.00000 0.00116 0.00116 2.05094 R3 2.85221 0.00002 0.00000 -0.00002 -0.00002 2.85219 R4 2.59714 0.00082 0.00000 0.00055 0.00055 2.59769 R5 2.06174 -0.00007 0.00000 -0.00028 -0.00028 2.06145 R6 2.70244 0.00007 0.00000 0.00074 0.00074 2.70318 R7 2.06174 -0.00007 0.00000 -0.00028 -0.00028 2.06145 R8 2.85221 0.00002 0.00000 -0.00002 -0.00002 2.85219 R9 2.04978 0.00015 0.00000 0.00116 0.00116 2.05094 R10 2.06852 0.00015 0.00000 0.00138 0.00138 2.06990 R11 2.08295 -0.00019 0.00000 0.00158 0.00158 2.08453 R12 2.07187 0.00005 0.00000 -0.00359 -0.00359 2.06828 R13 2.06852 0.00015 0.00000 0.00138 0.00138 2.06990 R14 2.08295 -0.00019 0.00000 0.00158 0.00158 2.08453 R15 2.07187 0.00005 0.00000 -0.00359 -0.00359 2.06828 A1 2.03044 0.00007 0.00000 -0.00148 -0.00148 2.02896 A2 2.15827 0.00043 0.00000 0.01450 0.01450 2.17278 A3 2.01247 -0.00049 0.00000 -0.01654 -0.01654 1.99593 A4 1.83612 0.00091 0.00000 0.00027 0.00027 1.83639 A5 2.19037 -0.00042 0.00000 0.00218 0.00218 2.19255 A6 2.25040 -0.00047 0.00000 -0.00214 -0.00214 2.24826 A7 1.83612 0.00091 0.00000 0.00027 0.00027 1.83639 A8 2.25040 -0.00047 0.00000 -0.00214 -0.00214 2.24826 A9 2.19037 -0.00042 0.00000 0.00218 0.00218 2.19255 A10 2.15827 0.00043 0.00000 0.01450 0.01450 2.17278 A11 2.03044 0.00007 0.00000 -0.00148 -0.00148 2.02896 A12 2.01247 -0.00049 0.00000 -0.01654 -0.01654 1.99593 A13 1.95599 -0.00024 0.00000 -0.01656 -0.01658 1.93941 A14 1.92258 0.00028 0.00000 0.00781 0.00771 1.93028 A15 1.95784 -0.00003 0.00000 0.00588 0.00581 1.96365 A16 1.87195 -0.00002 0.00000 -0.01558 -0.01563 1.85632 A17 1.88978 -0.00007 0.00000 0.00425 0.00426 1.89404 A18 1.86124 0.00009 0.00000 0.01470 0.01457 1.87580 A19 1.95599 -0.00024 0.00000 -0.01656 -0.01658 1.93941 A20 1.92258 0.00028 0.00000 0.00781 0.00771 1.93028 A21 1.95784 -0.00003 0.00000 0.00588 0.00581 1.96365 A22 1.87195 -0.00002 0.00000 -0.01558 -0.01563 1.85632 A23 1.88978 -0.00007 0.00000 0.00425 0.00426 1.89404 A24 1.86124 0.00009 0.00000 0.01470 0.01457 1.87580 D1 1.07172 -0.00009 0.00000 -0.00324 -0.00323 1.06848 D2 -2.18140 0.00007 0.00000 -0.00065 -0.00064 -2.18204 D3 -2.51476 -0.00018 0.00000 -0.01669 -0.01670 -2.53147 D4 0.51530 -0.00002 0.00000 -0.01411 -0.01411 0.50120 D5 3.09095 -0.00014 0.00000 -0.34564 -0.34568 2.74528 D6 -1.10961 -0.00012 0.00000 -0.37076 -0.37079 -1.48040 D7 0.96075 0.00015 0.00000 -0.34334 -0.34328 0.61746 D8 -0.49141 -0.00010 0.00000 -0.35561 -0.35564 -0.84704 D9 1.59122 -0.00009 0.00000 -0.38073 -0.38075 1.21047 D10 -2.62161 0.00019 0.00000 -0.35331 -0.35324 -2.97486 D11 0.33807 0.00035 0.00000 0.00910 0.00910 0.34716 D12 -2.68677 0.00017 0.00000 0.00601 0.00601 -2.68077 D13 -2.68677 0.00017 0.00000 0.00601 0.00601 -2.68077 D14 0.57157 -0.00001 0.00000 0.00291 0.00292 0.57449 D15 -2.51476 -0.00018 0.00000 -0.01669 -0.01670 -2.53147 D16 1.07172 -0.00009 0.00000 -0.00324 -0.00323 1.06848 D17 0.51530 -0.00002 0.00000 -0.01411 -0.01411 0.50120 D18 -2.18140 0.00007 0.00000 -0.00065 -0.00064 -2.18204 D19 3.09095 -0.00014 0.00000 -0.34564 -0.34568 2.74528 D20 -1.10961 -0.00012 0.00000 -0.37076 -0.37079 -1.48040 D21 0.96075 0.00015 0.00000 -0.34334 -0.34328 0.61746 D22 -0.49141 -0.00010 0.00000 -0.35561 -0.35564 -0.84704 D23 1.59122 -0.00009 0.00000 -0.38073 -0.38075 1.21047 D24 -2.62161 0.00019 0.00000 -0.35331 -0.35324 -2.97486 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.609627 0.001800 NO RMS Displacement 0.207776 0.001200 NO Predicted change in Energy=-1.928754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008143 0.002302 -0.007576 2 6 0 0.002031 0.004287 1.422849 3 6 0 1.330986 -0.001079 1.774236 4 6 0 2.027833 0.463829 0.614715 5 6 0 3.389607 -0.023507 0.183309 6 1 0 3.548806 0.146479 -0.886988 7 1 0 4.184879 0.532526 0.707873 8 1 0 3.539555 -1.087309 0.392445 9 1 0 1.783599 1.466130 0.277604 10 1 0 1.795780 -0.379812 2.685574 11 1 0 -0.874466 0.105468 2.064349 12 1 0 0.453299 -0.853568 -0.489718 13 6 0 -1.030592 0.718395 -0.856013 14 1 0 -0.639976 0.919068 -1.859469 15 1 0 -1.928973 0.092851 -0.991680 16 1 0 -1.353497 1.665598 -0.412801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430463 0.000000 3 C 2.228931 1.374636 0.000000 4 C 2.178405 2.228931 1.430463 0.000000 5 C 3.403205 3.607340 2.601821 1.509316 0.000000 6 H 3.666883 4.234995 3.467364 2.160829 1.095343 7 H 4.286542 4.276266 3.092987 2.160150 1.103086 8 H 3.732750 3.842836 2.822591 2.177323 1.094485 9 H 2.331193 2.573433 2.144171 1.085312 2.192526 10 H 3.263924 2.227002 1.090874 2.248118 2.988071 11 H 2.248118 1.090874 2.227002 3.263924 4.662324 12 H 1.085312 2.144171 2.573433 2.331193 3.124719 13 C 1.509316 2.601821 3.607340 3.403205 4.600952 14 H 2.160829 3.467364 4.234995 3.666883 4.615076 15 H 2.160150 3.092987 4.276266 4.286542 5.448066 16 H 2.177323 2.822591 3.842836 3.732750 5.070054 6 7 8 9 10 6 H 0.000000 7 H 1.759888 0.000000 8 H 1.777433 1.771950 0.000000 9 H 2.492731 2.612067 3.101068 0.000000 10 H 4.014135 3.232871 2.966436 3.034134 0.000000 11 H 5.317651 5.255415 4.868425 3.479824 2.784175 12 H 3.277206 4.156942 3.218356 2.781992 3.479824 13 C 4.615076 5.448066 5.070054 3.124719 4.662324 14 H 4.369039 5.479041 5.154138 3.277206 5.317651 15 H 5.479041 6.360895 5.763104 4.156942 5.255415 16 H 5.154138 5.763104 5.671761 3.218356 4.868425 11 12 13 14 15 11 H 0.000000 12 H 3.034134 0.000000 13 C 2.988071 2.192526 0.000000 14 H 4.014135 2.492731 1.095343 0.000000 15 H 3.232871 2.612067 1.103086 1.759888 0.000000 16 H 2.966436 3.101068 1.094485 1.777433 1.771950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092767 1.085245 -0.144064 2 6 0 0.092767 0.681029 1.215498 3 6 0 -0.092767 -0.681029 1.215498 4 6 0 0.092767 -1.085245 -0.144064 5 6 0 -0.670600 -2.200565 -0.815903 6 1 0 -0.670258 -2.079154 -1.904496 7 1 0 -0.194581 -3.174490 -0.611756 8 1 0 -1.708217 -2.263672 -0.473460 9 1 0 1.069744 -0.889110 -0.574121 10 1 0 -0.423659 -1.326054 2.030642 11 1 0 0.423659 1.326054 2.030642 12 1 0 -1.069744 0.889110 -0.574121 13 6 0 0.670600 2.200565 -0.815903 14 1 0 0.670258 2.079154 -1.904496 15 1 0 0.194581 3.174490 -0.611756 16 1 0 1.708217 2.263672 -0.473460 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3864005 2.2883650 1.8027305 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9612828630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.15D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.000000 -0.009169 Ang= -1.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556228179 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002125542 -0.000275395 0.001615015 2 6 -0.001043668 0.000335874 -0.001909334 3 6 0.001857964 0.000213086 -0.001161971 4 6 0.001053812 -0.000447115 0.002427265 5 6 0.000796069 0.001844745 0.001769684 6 1 -0.000017558 -0.000577029 -0.000663283 7 1 -0.000299161 -0.000366735 -0.000396881 8 1 -0.000275355 -0.000454328 -0.000432325 9 1 -0.000340300 -0.000220230 -0.000539537 10 1 0.000124097 -0.000277659 -0.000285177 11 1 0.000005048 0.000364722 -0.000201923 12 1 0.000537517 0.000353184 -0.000204310 13 6 -0.001387260 -0.002243298 0.000460128 14 1 0.000284791 0.000757185 -0.000344646 15 1 0.000420399 0.000448468 -0.000060395 16 1 0.000409148 0.000544525 -0.000072309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427265 RMS 0.000945854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003222605 RMS 0.000892381 Search for a saddle point. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10791 0.00002 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02120 0.02681 0.06544 0.06827 Eigenvalues --- 0.06961 0.07188 0.12667 0.14988 0.15091 Eigenvalues --- 0.15706 0.15894 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16383 0.21030 0.22008 Eigenvalues --- 0.22274 0.24892 0.31389 0.31503 0.33512 Eigenvalues --- 0.33512 0.34037 0.34067 0.34188 0.34222 Eigenvalues --- 0.34735 0.34801 0.35308 0.35339 0.40784 Eigenvalues --- 0.42350 0.51334 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D2 1 0.37671 0.37671 -0.31912 -0.31912 0.26116 D18 D3 D15 D11 A5 1 0.26116 0.23217 0.23217 -0.16122 0.15589 RFO step: Lambda0=2.189878939D-04 Lambda=-1.56117502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07529031 RMS(Int)= 0.00418591 Iteration 2 RMS(Cart)= 0.00433785 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 ClnCor: largest displacement from symmetrization is 3.23D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70318 -0.00138 0.00000 0.00243 0.00243 2.70562 R2 2.05094 0.00004 0.00000 0.00097 0.00097 2.05191 R3 2.85219 -0.00004 0.00000 -0.00016 -0.00016 2.85203 R4 2.59769 0.00299 0.00000 -0.00155 -0.00155 2.59613 R5 2.06145 -0.00009 0.00000 -0.00033 -0.00033 2.06112 R6 2.70318 -0.00138 0.00000 0.00243 0.00243 2.70562 R7 2.06145 -0.00009 0.00000 -0.00033 -0.00033 2.06112 R8 2.85219 -0.00004 0.00000 -0.00016 -0.00016 2.85203 R9 2.05094 0.00004 0.00000 0.00097 0.00097 2.05191 R10 2.06990 0.00056 0.00000 0.00259 0.00259 2.07249 R11 2.08453 -0.00059 0.00000 -0.00201 -0.00201 2.08252 R12 2.06828 0.00032 0.00000 0.00039 0.00039 2.06867 R13 2.06990 0.00056 0.00000 0.00259 0.00259 2.07249 R14 2.08453 -0.00059 0.00000 -0.00201 -0.00201 2.08252 R15 2.06828 0.00032 0.00000 0.00039 0.00039 2.06867 A1 2.02896 0.00032 0.00000 0.00037 0.00036 2.02931 A2 2.17278 -0.00027 0.00000 0.00102 0.00101 2.17379 A3 1.99593 0.00001 0.00000 -0.00478 -0.00479 1.99114 A4 1.83639 0.00322 0.00000 -0.00780 -0.00780 1.82860 A5 2.19255 -0.00178 0.00000 0.00271 0.00271 2.19526 A6 2.24826 -0.00141 0.00000 0.00467 0.00466 2.25293 A7 1.83639 0.00322 0.00000 -0.00780 -0.00780 1.82860 A8 2.24826 -0.00141 0.00000 0.00467 0.00466 2.25293 A9 2.19255 -0.00178 0.00000 0.00271 0.00271 2.19526 A10 2.17278 -0.00027 0.00000 0.00102 0.00101 2.17379 A11 2.02896 0.00032 0.00000 0.00037 0.00036 2.02931 A12 1.99593 0.00001 0.00000 -0.00478 -0.00479 1.99114 A13 1.93941 0.00012 0.00000 -0.00328 -0.00330 1.93610 A14 1.93028 0.00050 0.00000 0.00717 0.00716 1.93744 A15 1.96365 -0.00038 0.00000 -0.00333 -0.00336 1.96029 A16 1.85632 0.00005 0.00000 -0.00052 -0.00052 1.85580 A17 1.89404 -0.00045 0.00000 -0.00754 -0.00758 1.88646 A18 1.87580 0.00018 0.00000 0.00780 0.00779 1.88359 A19 1.93941 0.00012 0.00000 -0.00328 -0.00330 1.93610 A20 1.93028 0.00050 0.00000 0.00717 0.00716 1.93744 A21 1.96365 -0.00038 0.00000 -0.00333 -0.00336 1.96029 A22 1.85632 0.00005 0.00000 -0.00052 -0.00052 1.85580 A23 1.89404 -0.00045 0.00000 -0.00754 -0.00758 1.88646 A24 1.87580 0.00018 0.00000 0.00780 0.00779 1.88359 D1 1.06848 -0.00064 0.00000 0.02474 0.02474 1.09323 D2 -2.18204 -0.00032 0.00000 0.02118 0.02119 -2.16085 D3 -2.53147 -0.00048 0.00000 0.01493 0.01492 -2.51655 D4 0.50120 -0.00016 0.00000 0.01136 0.01136 0.51256 D5 2.74528 -0.00056 0.00000 -0.12236 -0.12235 2.62293 D6 -1.48040 -0.00010 0.00000 -0.12052 -0.12054 -1.60093 D7 0.61746 0.00021 0.00000 -0.10782 -0.10783 0.50963 D8 -0.84704 -0.00033 0.00000 -0.13085 -0.13083 -0.97787 D9 1.21047 0.00013 0.00000 -0.12902 -0.12902 1.08145 D10 -2.97486 0.00044 0.00000 -0.11631 -0.11631 -3.09117 D11 0.34716 0.00046 0.00000 -0.00962 -0.00962 0.33754 D12 -2.68077 0.00014 0.00000 -0.00570 -0.00570 -2.68646 D13 -2.68077 0.00014 0.00000 -0.00570 -0.00570 -2.68646 D14 0.57449 -0.00017 0.00000 -0.00177 -0.00177 0.57272 D15 -2.53147 -0.00048 0.00000 0.01493 0.01492 -2.51655 D16 1.06848 -0.00064 0.00000 0.02474 0.02474 1.09323 D17 0.50120 -0.00016 0.00000 0.01136 0.01136 0.51256 D18 -2.18204 -0.00032 0.00000 0.02118 0.02119 -2.16085 D19 2.74528 -0.00056 0.00000 -0.12236 -0.12235 2.62293 D20 -1.48040 -0.00010 0.00000 -0.12052 -0.12054 -1.60093 D21 0.61746 0.00021 0.00000 -0.10782 -0.10783 0.50963 D22 -0.84704 -0.00033 0.00000 -0.13085 -0.13083 -0.97787 D23 1.21047 0.00013 0.00000 -0.12902 -0.12902 1.08145 D24 -2.97486 0.00044 0.00000 -0.11631 -0.11631 -3.09117 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.227584 0.001800 NO RMS Displacement 0.075427 0.001200 NO Predicted change in Energy= 1.773040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001698 0.000215 0.003347 2 6 0 -0.000794 -0.002189 1.435093 3 6 0 1.327004 0.000808 1.787668 4 6 0 2.013813 0.463099 0.619555 5 6 0 3.368139 -0.029846 0.171692 6 1 0 3.464806 0.027402 -0.919250 7 1 0 4.173875 0.596573 0.587441 8 1 0 3.555176 -1.064744 0.475597 9 1 0 1.777955 1.470638 0.290545 10 1 0 1.797451 -0.371611 2.698497 11 1 0 -0.881437 0.093695 2.071412 12 1 0 0.452386 -0.862496 -0.477924 13 6 0 -1.006818 0.726288 -0.853091 14 1 0 -0.561409 1.034483 -1.806717 15 1 0 -1.855928 0.070630 -1.105248 16 1 0 -1.405188 1.618716 -0.359907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431750 0.000000 3 C 2.222664 1.373815 0.000000 4 C 2.154665 2.222664 1.431750 0.000000 5 C 3.370781 3.598146 2.603564 1.509229 0.000000 6 H 3.583998 4.189772 3.449393 2.159429 1.096712 7 H 4.254864 4.301731 3.146451 2.164420 1.102025 8 H 3.739567 3.833351 2.796727 2.175047 1.094694 9 H 2.323729 2.577433 2.145958 1.085823 2.189580 10 H 3.259880 2.228531 1.090700 2.250679 2.994763 11 H 2.250679 1.090700 2.228531 3.259880 4.656510 12 H 1.085823 2.145958 2.577433 2.323729 3.101116 13 C 1.509229 2.603564 3.598146 3.370781 4.556552 14 H 2.159429 3.449393 4.189772 3.583998 4.526394 15 H 2.164420 3.146451 4.301731 4.254864 5.378804 16 H 2.175047 2.796727 3.833351 3.739567 5.077893 6 7 8 9 10 6 H 0.000000 7 H 1.759788 0.000000 8 H 1.773852 1.776308 0.000000 9 H 2.528240 2.567600 3.101761 0.000000 10 H 4.003421 3.322849 2.917416 3.031913 0.000000 11 H 5.276199 5.292563 4.855114 3.484225 2.790374 12 H 3.171965 4.136830 3.252294 2.791271 3.484225 13 C 4.526394 5.378804 5.077893 3.101116 4.656510 14 H 4.244080 5.324159 5.153832 3.171965 5.276199 15 H 5.324159 6.284929 5.750495 4.136830 5.292563 16 H 5.153832 5.750495 5.701249 3.252294 4.855114 11 12 13 14 15 11 H 0.000000 12 H 3.031913 0.000000 13 C 2.994763 2.189580 0.000000 14 H 4.003421 2.528240 1.096712 0.000000 15 H 3.322849 2.567600 1.102025 1.759788 0.000000 16 H 2.917416 3.101761 1.094694 1.773852 1.776308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091053 1.073478 -0.139526 2 6 0 0.091053 0.680846 1.225240 3 6 0 -0.091053 -0.680846 1.225240 4 6 0 0.091053 -1.073478 -0.139526 5 6 0 -0.682778 -2.173558 -0.824204 6 1 0 -0.783866 -1.971955 -1.897476 7 1 0 -0.157478 -3.138516 -0.738328 8 1 0 -1.686654 -2.298099 -0.405781 9 1 0 1.073458 -0.891901 -0.564874 10 1 0 -0.419234 -1.330710 2.037397 11 1 0 0.419234 1.330710 2.037397 12 1 0 -1.073458 0.891901 -0.564874 13 6 0 0.682778 2.173558 -0.824204 14 1 0 0.783866 1.971955 -1.897476 15 1 0 0.157478 3.138516 -0.738328 16 1 0 1.686654 2.298099 -0.405781 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2911059 2.3293339 1.8219087 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3791451969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002567 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556182202 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000219817 -0.000420619 -0.000045406 2 6 -0.000051012 0.000364445 0.000228031 3 6 -0.000033857 -0.000421660 0.000092073 4 6 -0.000206104 0.000429864 -0.000006317 5 6 0.000498779 0.000766200 0.000257161 6 1 0.000040090 -0.000257750 -0.000135030 7 1 -0.000213895 -0.000342092 -0.000076505 8 1 -0.000073966 -0.000242865 -0.000098793 9 1 -0.000109175 0.000048132 -0.000001904 10 1 0.000030140 0.000023113 -0.000048185 11 1 -0.000001128 -0.000003554 -0.000061241 12 1 0.000100305 -0.000054112 0.000035360 13 6 -0.000492992 -0.000762298 -0.000278989 14 1 0.000007820 0.000290049 -0.000045673 15 1 0.000194003 0.000328682 0.000151534 16 1 0.000091175 0.000254467 0.000033884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766200 RMS 0.000263298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380977 RMS 0.000160194 Search for a saddle point. Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10828 0.00047 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02121 0.02682 0.06551 0.06824 Eigenvalues --- 0.06961 0.07188 0.12668 0.14989 0.15091 Eigenvalues --- 0.15706 0.15894 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16388 0.21041 0.22008 Eigenvalues --- 0.22274 0.24903 0.31389 0.31504 0.33512 Eigenvalues --- 0.33512 0.34038 0.34067 0.34189 0.34222 Eigenvalues --- 0.34735 0.34801 0.35308 0.35339 0.40784 Eigenvalues --- 0.42350 0.51337 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D2 1 0.37653 0.37653 -0.31940 -0.31940 0.26149 D18 D3 D15 D11 A5 1 0.26149 0.23214 0.23214 -0.16075 0.15574 RFO step: Lambda0=1.693092969D-07 Lambda=-2.58292456D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857806 RMS(Int)= 0.00064592 Iteration 2 RMS(Cart)= 0.00066799 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000128 ClnCor: largest displacement from symmetrization is 4.70D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70562 0.00015 0.00000 -0.00021 -0.00021 2.70540 R2 2.05191 0.00007 0.00000 -0.00006 -0.00006 2.05185 R3 2.85203 0.00027 0.00000 0.00050 0.00050 2.85253 R4 2.59613 -0.00007 0.00000 0.00013 0.00013 2.59626 R5 2.06112 -0.00004 0.00000 0.00000 0.00000 2.06112 R6 2.70562 0.00015 0.00000 -0.00021 -0.00021 2.70540 R7 2.06112 -0.00004 0.00000 0.00000 0.00000 2.06112 R8 2.85203 0.00027 0.00000 0.00050 0.00050 2.85253 R9 2.05191 0.00007 0.00000 -0.00006 -0.00006 2.05185 R10 2.07249 0.00012 0.00000 -0.00014 -0.00014 2.07235 R11 2.08252 -0.00038 0.00000 -0.00071 -0.00071 2.08182 R12 2.06867 0.00019 0.00000 0.00070 0.00070 2.06938 R13 2.07249 0.00012 0.00000 -0.00014 -0.00014 2.07235 R14 2.08252 -0.00038 0.00000 -0.00071 -0.00071 2.08182 R15 2.06867 0.00019 0.00000 0.00070 0.00070 2.06938 A1 2.02931 0.00002 0.00000 0.00022 0.00022 2.02954 A2 2.17379 -0.00026 0.00000 -0.00230 -0.00230 2.17149 A3 1.99114 0.00024 0.00000 0.00290 0.00290 1.99404 A4 1.82860 -0.00009 0.00000 0.00063 0.00063 1.82923 A5 2.19526 0.00003 0.00000 -0.00056 -0.00056 2.19470 A6 2.25293 0.00008 0.00000 0.00008 0.00008 2.25301 A7 1.82860 -0.00009 0.00000 0.00063 0.00063 1.82923 A8 2.25293 0.00008 0.00000 0.00008 0.00008 2.25301 A9 2.19526 0.00003 0.00000 -0.00056 -0.00056 2.19470 A10 2.17379 -0.00026 0.00000 -0.00230 -0.00230 2.17149 A11 2.02931 0.00002 0.00000 0.00022 0.00022 2.02954 A12 1.99114 0.00024 0.00000 0.00290 0.00290 1.99404 A13 1.93610 0.00016 0.00000 0.00251 0.00251 1.93861 A14 1.93744 0.00019 0.00000 0.00003 0.00003 1.93747 A15 1.96029 -0.00018 0.00000 -0.00154 -0.00155 1.95874 A16 1.85580 0.00003 0.00000 0.00267 0.00266 1.85846 A17 1.88646 -0.00019 0.00000 -0.00148 -0.00148 1.88498 A18 1.88359 -0.00001 0.00000 -0.00210 -0.00211 1.88149 A19 1.93610 0.00016 0.00000 0.00251 0.00251 1.93861 A20 1.93744 0.00019 0.00000 0.00003 0.00003 1.93747 A21 1.96029 -0.00018 0.00000 -0.00154 -0.00155 1.95874 A22 1.85580 0.00003 0.00000 0.00267 0.00266 1.85846 A23 1.88646 -0.00019 0.00000 -0.00148 -0.00148 1.88498 A24 1.88359 -0.00001 0.00000 -0.00210 -0.00211 1.88149 D1 1.09323 -0.00004 0.00000 -0.00246 -0.00246 1.09077 D2 -2.16085 0.00010 0.00000 -0.00112 -0.00112 -2.16198 D3 -2.51655 0.00001 0.00000 0.00040 0.00040 -2.51614 D4 0.51256 0.00016 0.00000 0.00174 0.00174 0.51430 D5 2.62293 -0.00015 0.00000 0.04471 0.04471 2.66764 D6 -1.60093 0.00011 0.00000 0.04966 0.04966 -1.55128 D7 0.50963 0.00011 0.00000 0.04591 0.04591 0.55554 D8 -0.97787 -0.00014 0.00000 0.04693 0.04692 -0.93095 D9 1.08145 0.00012 0.00000 0.05187 0.05187 1.13332 D10 -3.09117 0.00012 0.00000 0.04812 0.04812 -3.04305 D11 0.33754 0.00035 0.00000 0.00200 0.00200 0.33954 D12 -2.68646 0.00020 0.00000 0.00066 0.00066 -2.68580 D13 -2.68646 0.00020 0.00000 0.00066 0.00066 -2.68580 D14 0.57272 0.00006 0.00000 -0.00068 -0.00068 0.57204 D15 -2.51655 0.00001 0.00000 0.00040 0.00040 -2.51614 D16 1.09323 -0.00004 0.00000 -0.00246 -0.00246 1.09077 D17 0.51256 0.00016 0.00000 0.00174 0.00174 0.51430 D18 -2.16085 0.00010 0.00000 -0.00112 -0.00112 -2.16198 D19 2.62293 -0.00015 0.00000 0.04471 0.04471 2.66764 D20 -1.60093 0.00011 0.00000 0.04966 0.04966 -1.55128 D21 0.50963 0.00011 0.00000 0.04591 0.04591 0.55554 D22 -0.97787 -0.00014 0.00000 0.04693 0.04692 -0.93095 D23 1.08145 0.00012 0.00000 0.05187 0.05187 1.13332 D24 -3.09117 0.00012 0.00000 0.04812 0.04812 -3.04305 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.086324 0.001800 NO RMS Displacement 0.028570 0.001200 NO Predicted change in Energy=-1.318689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002119 -0.003110 0.000491 2 6 0 -0.000038 -0.003287 1.432128 3 6 0 1.327676 0.002870 1.785245 4 6 0 2.014534 0.467193 0.618104 5 6 0 3.370559 -0.025057 0.173747 6 1 0 3.489343 0.073083 -0.912014 7 1 0 4.176410 0.570564 0.631430 8 1 0 3.537739 -1.074275 0.439007 9 1 0 1.775115 1.473415 0.287744 10 1 0 1.798630 -0.367682 2.696575 11 1 0 -0.881202 0.090719 2.068004 12 1 0 0.456450 -0.864448 -0.479739 13 6 0 -1.009506 0.721319 -0.854135 14 1 0 -0.582369 0.991213 -1.827443 15 1 0 -1.881538 0.081082 -1.062204 16 1 0 -1.373192 1.638062 -0.378230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431638 0.000000 3 C 2.223170 1.373883 0.000000 4 C 2.156952 2.223170 1.431638 0.000000 5 C 3.372964 3.597905 2.602129 1.509493 0.000000 6 H 3.605441 4.204356 3.457303 2.161400 1.096640 7 H 4.260503 4.291053 3.125516 2.164387 1.101651 8 H 3.720256 3.827424 2.803030 2.174479 1.095067 9 H 2.325114 2.577097 2.145976 1.085790 2.191770 10 H 3.260250 2.228635 1.090700 2.250260 2.992158 11 H 2.250260 1.090700 2.228635 3.260250 4.656081 12 H 1.085790 2.145976 2.577097 2.325114 3.102201 13 C 1.509493 2.602129 3.597905 3.372964 4.560547 14 H 2.161400 3.457303 4.204356 3.605441 4.545680 15 H 2.164387 3.125516 4.291053 4.260503 5.396606 16 H 2.174479 2.803030 3.827424 3.720256 5.057056 6 7 8 9 10 6 H 0.000000 7 H 1.761184 0.000000 8 H 1.773142 1.774943 0.000000 9 H 2.517723 2.588335 3.101685 0.000000 10 H 4.009326 3.286178 2.936050 3.031939 0.000000 11 H 5.289848 5.279530 4.851586 3.483848 2.790472 12 H 3.203790 4.139089 3.222184 2.791686 3.483848 13 C 4.545680 5.396606 5.057056 3.102201 4.656081 14 H 4.273150 5.372986 5.135984 3.203790 5.289848 15 H 5.372986 6.309256 5.740823 4.139089 5.279530 16 H 5.135984 5.740823 5.669383 3.222184 4.851586 11 12 13 14 15 11 H 0.000000 12 H 3.031939 0.000000 13 C 2.992158 2.191770 0.000000 14 H 4.009326 2.517723 1.096640 0.000000 15 H 3.286178 2.588335 1.101651 1.761184 0.000000 16 H 2.936050 3.101685 1.095067 1.773142 1.774943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091512 1.074587 -0.140796 2 6 0 0.091512 0.680819 1.223402 3 6 0 -0.091512 -0.680819 1.223402 4 6 0 0.091512 -1.074587 -0.140796 5 6 0 -0.684792 -2.175019 -0.822682 6 1 0 -0.748602 -2.001137 -1.903567 7 1 0 -0.187116 -3.149074 -0.691650 8 1 0 -1.704448 -2.265024 -0.433616 9 1 0 1.073628 -0.892020 -0.566306 10 1 0 -0.419847 -1.330568 2.035590 11 1 0 0.419847 1.330568 2.035590 12 1 0 -1.073628 0.892020 -0.566306 13 6 0 0.684792 2.175019 -0.822682 14 1 0 0.748602 2.001137 -1.903567 15 1 0 0.187116 3.149074 -0.691650 16 1 0 1.704448 2.265024 -0.433616 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3054735 2.3252949 1.8209967 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3511298388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000863 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556199071 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000311830 -0.000073463 -0.000140111 2 6 0.000068495 0.000134703 0.000309020 3 6 -0.000196838 -0.000221226 0.000175054 4 6 -0.000210970 0.000141459 -0.000240306 5 6 0.000173349 0.000104312 0.000105056 6 1 -0.000013523 0.000003432 -0.000020482 7 1 -0.000052165 -0.000062252 -0.000057169 8 1 -0.000026671 -0.000048289 -0.000040360 9 1 0.000030397 0.000042360 0.000011439 10 1 0.000005102 0.000022058 -0.000013713 11 1 0.000004042 -0.000015893 -0.000020777 12 1 -0.000028380 -0.000041001 -0.000019044 13 6 -0.000192810 -0.000117431 -0.000031657 14 1 0.000021946 0.000002246 -0.000011290 15 1 0.000067661 0.000072699 -0.000001279 16 1 0.000038533 0.000056286 -0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311830 RMS 0.000113883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383810 RMS 0.000108298 Search for a saddle point. Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10983 0.00033 0.00639 0.01396 0.01673 Eigenvalues --- 0.02101 0.02123 0.02684 0.06556 0.06791 Eigenvalues --- 0.06961 0.07188 0.12637 0.14987 0.15091 Eigenvalues --- 0.15706 0.15894 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16393 0.21045 0.22008 Eigenvalues --- 0.22274 0.24894 0.31389 0.31501 0.33505 Eigenvalues --- 0.33512 0.34037 0.34067 0.34187 0.34222 Eigenvalues --- 0.34735 0.34801 0.35308 0.35339 0.40784 Eigenvalues --- 0.42344 0.51336 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D2 1 0.37508 0.37508 -0.32040 -0.32040 0.26121 D18 D3 D15 D11 A5 1 0.26121 0.23197 0.23197 -0.15861 0.15613 RFO step: Lambda0=2.455308298D-06 Lambda=-6.90617337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02015860 RMS(Int)= 0.00031648 Iteration 2 RMS(Cart)= 0.00032807 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.11D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70540 0.00021 0.00000 -0.00038 -0.00038 2.70503 R2 2.05185 0.00003 0.00000 -0.00011 -0.00011 2.05174 R3 2.85253 0.00008 0.00000 0.00027 0.00027 2.85280 R4 2.59626 -0.00030 0.00000 0.00033 0.00033 2.59660 R5 2.06112 -0.00002 0.00000 -0.00004 -0.00004 2.06109 R6 2.70540 0.00021 0.00000 -0.00038 -0.00038 2.70503 R7 2.06112 -0.00002 0.00000 -0.00004 -0.00004 2.06109 R8 2.85253 0.00008 0.00000 0.00027 0.00027 2.85280 R9 2.05185 0.00003 0.00000 -0.00011 -0.00011 2.05174 R10 2.07235 0.00002 0.00000 -0.00021 -0.00021 2.07214 R11 2.08182 -0.00010 0.00000 -0.00016 -0.00016 2.08166 R12 2.06938 0.00003 0.00000 0.00014 0.00014 2.06952 R13 2.07235 0.00002 0.00000 -0.00021 -0.00021 2.07214 R14 2.08182 -0.00010 0.00000 -0.00016 -0.00016 2.08166 R15 2.06938 0.00003 0.00000 0.00014 0.00014 2.06952 A1 2.02954 -0.00001 0.00000 0.00008 0.00008 2.02961 A2 2.17149 0.00003 0.00000 -0.00005 -0.00005 2.17145 A3 1.99404 -0.00002 0.00000 0.00059 0.00059 1.99464 A4 1.82923 -0.00038 0.00000 0.00091 0.00091 1.83014 A5 2.19470 0.00019 0.00000 -0.00047 -0.00047 2.19422 A6 2.25301 0.00020 0.00000 -0.00030 -0.00030 2.25271 A7 1.82923 -0.00038 0.00000 0.00091 0.00091 1.83014 A8 2.25301 0.00020 0.00000 -0.00030 -0.00030 2.25271 A9 2.19470 0.00019 0.00000 -0.00047 -0.00047 2.19422 A10 2.17149 0.00003 0.00000 -0.00005 -0.00005 2.17145 A11 2.02954 -0.00001 0.00000 0.00008 0.00008 2.02961 A12 1.99404 -0.00002 0.00000 0.00059 0.00059 1.99464 A13 1.93861 -0.00004 0.00000 0.00004 0.00004 1.93865 A14 1.93747 0.00006 0.00000 -0.00019 -0.00019 1.93728 A15 1.95874 -0.00002 0.00000 0.00015 0.00015 1.95889 A16 1.85846 -0.00001 0.00000 0.00045 0.00045 1.85891 A17 1.88498 -0.00001 0.00000 0.00032 0.00032 1.88529 A18 1.88149 0.00001 0.00000 -0.00075 -0.00075 1.88073 A19 1.93861 -0.00004 0.00000 0.00004 0.00004 1.93865 A20 1.93747 0.00006 0.00000 -0.00019 -0.00019 1.93728 A21 1.95874 -0.00002 0.00000 0.00015 0.00015 1.95889 A22 1.85846 -0.00001 0.00000 0.00045 0.00045 1.85891 A23 1.88498 -0.00001 0.00000 0.00032 0.00032 1.88529 A24 1.88149 0.00001 0.00000 -0.00075 -0.00075 1.88073 D1 1.09077 0.00003 0.00000 -0.00490 -0.00490 1.08587 D2 -2.16198 0.00007 0.00000 -0.00362 -0.00362 -2.16560 D3 -2.51614 0.00002 0.00000 -0.00319 -0.00319 -2.51933 D4 0.51430 0.00006 0.00000 -0.00191 -0.00191 0.51239 D5 2.66764 0.00000 0.00000 0.03258 0.03258 2.70021 D6 -1.55128 0.00001 0.00000 0.03304 0.03304 -1.51823 D7 0.55554 0.00005 0.00000 0.03204 0.03204 0.58758 D8 -0.93095 -0.00001 0.00000 0.03414 0.03414 -0.89681 D9 1.13332 0.00000 0.00000 0.03461 0.03461 1.16793 D10 -3.04305 0.00004 0.00000 0.03361 0.03361 -3.00944 D11 0.33954 0.00013 0.00000 0.00326 0.00326 0.34279 D12 -2.68580 0.00009 0.00000 0.00193 0.00193 -2.68387 D13 -2.68580 0.00009 0.00000 0.00193 0.00193 -2.68387 D14 0.57204 0.00004 0.00000 0.00060 0.00060 0.57264 D15 -2.51614 0.00002 0.00000 -0.00319 -0.00319 -2.51933 D16 1.09077 0.00003 0.00000 -0.00490 -0.00490 1.08587 D17 0.51430 0.00006 0.00000 -0.00191 -0.00191 0.51239 D18 -2.16198 0.00007 0.00000 -0.00362 -0.00362 -2.16560 D19 2.66764 0.00000 0.00000 0.03258 0.03258 2.70021 D20 -1.55128 0.00001 0.00000 0.03304 0.03304 -1.51823 D21 0.55554 0.00005 0.00000 0.03204 0.03204 0.58758 D22 -0.93095 -0.00001 0.00000 0.03414 0.03414 -0.89681 D23 1.13332 0.00000 0.00000 0.03461 0.03461 1.16793 D24 -3.04305 0.00004 0.00000 0.03361 0.03361 -3.00944 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.064636 0.001800 NO RMS Displacement 0.020157 0.001200 NO Predicted change in Energy=-2.272488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000793 -0.003773 -0.000741 2 6 0 0.000247 -0.002150 1.430696 3 6 0 1.328214 0.002287 1.783573 4 6 0 2.016226 0.468103 0.617954 5 6 0 3.373866 -0.021990 0.175662 6 1 0 3.506926 0.107287 -0.905060 7 1 0 4.178450 0.552878 0.661075 8 1 0 3.529809 -1.079885 0.412040 9 1 0 1.774693 1.473441 0.286633 10 1 0 1.798649 -0.369440 2.694669 11 1 0 -0.880453 0.092995 2.067013 12 1 0 0.457355 -0.864148 -0.480450 13 6 0 -1.013050 0.718093 -0.855160 14 1 0 -0.598113 0.958249 -1.841331 15 1 0 -1.899099 0.088304 -1.033304 16 1 0 -1.353782 1.651410 -0.394560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431438 0.000000 3 C 2.223929 1.374059 0.000000 4 C 2.160422 2.223929 1.431438 0.000000 5 C 3.377732 3.599557 2.602049 1.509635 0.000000 6 H 3.622581 4.214799 3.462161 2.161468 1.096531 7 H 4.266225 4.284594 3.112394 2.164314 1.101568 8 H 3.712460 3.828443 2.810555 2.174764 1.095141 9 H 2.326255 2.575831 2.145802 1.085733 2.192255 10 H 3.260557 2.228627 1.090681 2.249792 2.991225 11 H 2.249792 1.090681 2.228627 3.260557 4.657216 12 H 1.085733 2.145802 2.575831 2.326255 3.105761 13 C 1.509635 2.602049 3.599557 3.377732 4.566766 14 H 2.161468 3.462161 4.214799 3.622581 4.561332 15 H 2.164314 3.112394 4.284594 4.266225 5.410909 16 H 2.174764 2.810555 3.828443 3.712460 5.047384 6 7 8 9 10 6 H 0.000000 7 H 1.761328 0.000000 8 H 1.773317 1.774448 0.000000 9 H 2.507417 2.601094 3.100908 0.000000 10 H 4.012921 3.263377 2.951617 3.032395 0.000000 11 H 5.299294 5.270736 4.854379 3.482124 2.790231 12 H 3.228600 4.142172 3.206720 2.790720 3.482124 13 C 4.561332 5.410909 5.047384 3.105761 4.657216 14 H 4.295589 5.407579 5.125564 3.228600 5.299294 15 H 5.407579 6.326401 5.738182 4.142172 5.270736 16 H 5.125564 5.738182 5.653321 3.206720 4.854379 11 12 13 14 15 11 H 0.000000 12 H 3.032395 0.000000 13 C 2.991225 2.192255 0.000000 14 H 4.012921 2.507417 1.096531 0.000000 15 H 3.263377 2.601094 1.101568 1.761328 0.000000 16 H 2.951617 3.100908 1.095141 1.773317 1.774448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092270 1.076263 -0.141111 2 6 0 0.092270 0.680805 1.222184 3 6 0 -0.092270 -0.680805 1.222184 4 6 0 0.092270 -1.076263 -0.141111 5 6 0 -0.681757 -2.179230 -0.821804 6 1 0 -0.717078 -2.024554 -1.906796 7 1 0 -0.200401 -3.156846 -0.660508 8 1 0 -1.711575 -2.249560 -0.455934 9 1 0 1.073741 -0.891128 -0.566852 10 1 0 -0.421577 -1.329894 2.034480 11 1 0 0.421577 1.329894 2.034480 12 1 0 -1.073741 0.891128 -0.566852 13 6 0 0.681757 2.179230 -0.821804 14 1 0 0.717078 2.024554 -1.906796 15 1 0 0.200401 3.156846 -0.660508 16 1 0 1.711575 2.249560 -0.455934 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3175007 2.3194853 1.8181521 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2863508627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000400 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28030394. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556200852 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000106726 -0.000026280 0.000028275 2 6 -0.000056938 -0.000027465 -0.000056936 3 6 0.000074704 0.000039442 -0.000010075 4 6 0.000077251 0.000006410 0.000082895 5 6 -0.000032125 0.000010028 -0.000023676 6 1 -0.000007033 -0.000013054 -0.000007873 7 1 -0.000012688 0.000003195 0.000020400 8 1 0.000019690 -0.000007198 0.000005429 9 1 -0.000004731 -0.000004953 -0.000020116 10 1 0.000005261 -0.000007920 -0.000010444 11 1 -0.000000247 0.000011301 -0.000008469 12 1 0.000013378 0.000010783 -0.000012502 13 6 0.000040279 -0.000004530 -0.000007082 14 1 0.000008801 0.000014246 0.000001204 15 1 0.000001530 -0.000010717 0.000021684 16 1 -0.000020409 0.000006714 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106726 RMS 0.000031491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125396 RMS 0.000028932 Search for a saddle point. Step number 18 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11292 0.00042 0.00639 0.01396 0.01673 Eigenvalues --- 0.01962 0.02101 0.02723 0.06559 0.06740 Eigenvalues --- 0.06961 0.07188 0.12607 0.14981 0.15091 Eigenvalues --- 0.15707 0.15894 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16394 0.21058 0.22008 Eigenvalues --- 0.22274 0.24898 0.31389 0.31500 0.33490 Eigenvalues --- 0.33512 0.34036 0.34067 0.34184 0.34222 Eigenvalues --- 0.34735 0.34801 0.35308 0.35338 0.40784 Eigenvalues --- 0.42317 0.51301 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D18 1 -0.37439 -0.37439 0.32191 0.32191 -0.25930 D2 D3 D15 A5 A9 1 -0.25930 -0.23465 -0.23465 -0.15683 -0.15683 RFO step: Lambda0=1.446496102D-07 Lambda=-3.90003251D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00390879 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.92D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70503 -0.00003 0.00000 0.00009 0.00009 2.70512 R2 2.05174 0.00000 0.00000 0.00004 0.00004 2.05178 R3 2.85280 -0.00002 0.00000 -0.00008 -0.00008 2.85272 R4 2.59660 0.00013 0.00000 0.00002 0.00002 2.59661 R5 2.06109 0.00000 0.00000 -0.00001 -0.00001 2.06108 R6 2.70503 -0.00003 0.00000 0.00009 0.00009 2.70512 R7 2.06109 0.00000 0.00000 -0.00001 -0.00001 2.06108 R8 2.85280 -0.00002 0.00000 -0.00008 -0.00008 2.85272 R9 2.05174 0.00000 0.00000 0.00004 0.00004 2.05178 R10 2.07214 0.00001 0.00000 0.00006 0.00006 2.07220 R11 2.08166 0.00000 0.00000 -0.00002 -0.00002 2.08164 R12 2.06952 0.00001 0.00000 0.00002 0.00002 2.06954 R13 2.07214 0.00001 0.00000 0.00006 0.00006 2.07220 R14 2.08166 0.00000 0.00000 -0.00002 -0.00002 2.08164 R15 2.06952 0.00001 0.00000 0.00002 0.00002 2.06954 A1 2.02961 0.00002 0.00000 0.00009 0.00009 2.02971 A2 2.17145 0.00000 0.00000 0.00002 0.00002 2.17147 A3 1.99464 -0.00001 0.00000 -0.00012 -0.00012 1.99451 A4 1.83014 0.00009 0.00000 -0.00019 -0.00019 1.82995 A5 2.19422 -0.00006 0.00000 0.00004 0.00004 2.19426 A6 2.25271 -0.00004 0.00000 0.00010 0.00010 2.25281 A7 1.83014 0.00009 0.00000 -0.00019 -0.00019 1.82995 A8 2.25271 -0.00004 0.00000 0.00010 0.00010 2.25281 A9 2.19422 -0.00006 0.00000 0.00004 0.00004 2.19426 A10 2.17145 0.00000 0.00000 0.00002 0.00002 2.17147 A11 2.02961 0.00002 0.00000 0.00009 0.00009 2.02971 A12 1.99464 -0.00001 0.00000 -0.00012 -0.00012 1.99451 A13 1.93865 0.00000 0.00000 -0.00004 -0.00004 1.93860 A14 1.93728 -0.00003 0.00000 -0.00002 -0.00002 1.93726 A15 1.95889 0.00002 0.00000 0.00004 0.00004 1.95892 A16 1.85891 0.00002 0.00000 0.00005 0.00005 1.85896 A17 1.88529 -0.00001 0.00000 -0.00015 -0.00015 1.88514 A18 1.88073 -0.00001 0.00000 0.00014 0.00014 1.88087 A19 1.93865 0.00000 0.00000 -0.00004 -0.00004 1.93860 A20 1.93728 -0.00003 0.00000 -0.00002 -0.00002 1.93726 A21 1.95889 0.00002 0.00000 0.00004 0.00004 1.95892 A22 1.85891 0.00002 0.00000 0.00005 0.00005 1.85896 A23 1.88529 -0.00001 0.00000 -0.00015 -0.00015 1.88514 A24 1.88073 -0.00001 0.00000 0.00014 0.00014 1.88087 D1 1.08587 -0.00001 0.00000 0.00096 0.00096 1.08683 D2 -2.16560 -0.00002 0.00000 0.00055 0.00055 -2.16504 D3 -2.51933 0.00000 0.00000 0.00091 0.00091 -2.51842 D4 0.51239 0.00000 0.00000 0.00050 0.00050 0.51288 D5 2.70021 -0.00001 0.00000 -0.00642 -0.00642 2.69380 D6 -1.51823 0.00000 0.00000 -0.00640 -0.00640 -1.52463 D7 0.58758 -0.00002 0.00000 -0.00621 -0.00621 0.58137 D8 -0.89681 0.00000 0.00000 -0.00642 -0.00642 -0.90323 D9 1.16793 0.00001 0.00000 -0.00640 -0.00640 1.16153 D10 -3.00944 0.00000 0.00000 -0.00622 -0.00622 -3.01566 D11 0.34279 -0.00002 0.00000 -0.00066 -0.00066 0.34214 D12 -2.68387 -0.00001 0.00000 -0.00022 -0.00022 -2.68410 D13 -2.68387 -0.00001 0.00000 -0.00022 -0.00022 -2.68410 D14 0.57264 0.00000 0.00000 0.00021 0.00021 0.57285 D15 -2.51933 0.00000 0.00000 0.00091 0.00091 -2.51842 D16 1.08587 -0.00001 0.00000 0.00096 0.00096 1.08683 D17 0.51239 0.00000 0.00000 0.00050 0.00050 0.51288 D18 -2.16560 -0.00002 0.00000 0.00055 0.00055 -2.16504 D19 2.70021 -0.00001 0.00000 -0.00642 -0.00642 2.69380 D20 -1.51823 0.00000 0.00000 -0.00640 -0.00640 -1.52463 D21 0.58758 -0.00002 0.00000 -0.00621 -0.00621 0.58137 D22 -0.89681 0.00000 0.00000 -0.00642 -0.00642 -0.90323 D23 1.16793 0.00001 0.00000 -0.00640 -0.00640 1.16153 D24 -3.00944 0.00000 0.00000 -0.00622 -0.00622 -3.01566 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012389 0.001800 NO RMS Displacement 0.003909 0.001200 NO Predicted change in Energy=-1.226766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001061 -0.003796 -0.000431 2 6 0 0.000149 -0.002487 1.431056 3 6 0 1.328098 0.002479 1.784024 4 6 0 2.015841 0.468047 0.618085 5 6 0 3.373073 -0.022541 0.175226 6 1 0 3.503192 0.100731 -0.906588 7 1 0 4.177975 0.556311 0.655320 8 1 0 3.531163 -1.078886 0.417103 9 1 0 1.774665 1.473511 0.286812 10 1 0 1.798719 -0.369031 2.695107 11 1 0 -0.880690 0.092473 2.067204 12 1 0 0.457300 -0.864274 -0.480313 13 6 0 -1.012196 0.718685 -0.854955 14 1 0 -0.594685 0.964599 -1.838652 15 1 0 -1.895622 0.086895 -1.038876 16 1 0 -1.357313 1.648944 -0.391412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431488 0.000000 3 C 2.223813 1.374067 0.000000 4 C 2.159754 2.223813 1.431488 0.000000 5 C 3.376637 3.599185 2.602072 1.509596 0.000000 6 H 3.618974 4.212666 3.461225 2.161426 1.096562 7 H 4.265014 4.285820 3.114884 2.164255 1.101556 8 H 3.713728 3.828159 2.809149 2.174763 1.095153 9 H 2.326072 2.576194 2.145926 1.085755 2.192153 10 H 3.260505 2.228684 1.090677 2.249859 2.991395 11 H 2.249859 1.090677 2.228684 3.260505 4.656964 12 H 1.085755 2.145926 2.576194 2.326072 3.104832 13 C 1.509596 2.602072 3.599185 3.376637 4.565225 14 H 2.161426 3.461225 4.212666 3.618974 4.557770 15 H 2.164255 3.114884 4.285820 4.265014 5.407880 16 H 2.174763 2.809149 3.828159 3.713728 5.048911 6 7 8 9 10 6 H 0.000000 7 H 1.761375 0.000000 8 H 1.773255 1.774537 0.000000 9 H 2.509290 2.598645 3.101127 0.000000 10 H 4.012246 3.267698 2.948654 3.032396 0.000000 11 H 5.297351 5.272443 4.853799 3.482523 2.790427 12 H 3.223415 4.141395 3.209369 2.790908 3.482523 13 C 4.557770 5.407880 5.048911 3.104832 4.656964 14 H 4.290410 5.400452 5.127074 3.223415 5.297351 15 H 5.400452 6.322913 5.738372 4.141395 5.272443 16 H 5.127074 5.738372 5.656143 3.209369 4.853799 11 12 13 14 15 11 H 0.000000 12 H 3.032396 0.000000 13 C 2.991395 2.192153 0.000000 14 H 4.012246 2.509290 1.096562 0.000000 15 H 3.267698 2.598645 1.101556 1.761375 0.000000 16 H 2.948654 3.101127 1.095153 1.773255 1.774537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092119 1.075941 -0.140996 2 6 0 0.092119 0.680830 1.222493 3 6 0 -0.092119 -0.680830 1.222493 4 6 0 0.092119 -1.075941 -0.140996 5 6 0 -0.682577 -2.178166 -0.822042 6 1 0 -0.723354 -2.019570 -1.906309 7 1 0 -0.198233 -3.155236 -0.666569 8 1 0 -1.710571 -2.252096 -0.451740 9 1 0 1.073687 -0.891340 -0.566803 10 1 0 -0.421358 -1.330067 2.034694 11 1 0 0.421358 1.330067 2.034694 12 1 0 -1.073687 0.891340 -0.566803 13 6 0 0.682577 2.178166 -0.822042 14 1 0 0.723354 2.019570 -1.906309 15 1 0 0.198233 3.155236 -0.666569 16 1 0 1.710571 2.252096 -0.451740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3143510 2.3208604 1.8188261 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2998101774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000135 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28030394. 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(RB3LYP) = -234.556200963 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002504 -0.000010287 0.000002070 2 6 0.000004625 0.000009514 0.000011635 3 6 -0.000008814 -0.000012338 0.000004166 4 6 -0.000004065 0.000009234 0.000003818 5 6 0.000003822 0.000002087 -0.000003854 6 1 -0.000001803 0.000000430 -0.000000550 7 1 -0.000000987 -0.000000792 0.000001335 8 1 0.000002413 0.000002074 0.000000167 9 1 0.000000105 -0.000000617 -0.000004075 10 1 0.000002752 0.000000078 -0.000002723 11 1 -0.000001085 0.000001047 -0.000003567 12 1 0.000001816 0.000001912 -0.000003170 13 6 -0.000001301 -0.000000387 -0.000005655 14 1 0.000001875 -0.000000382 0.000000281 15 1 0.000000151 0.000000229 0.000001819 16 1 -0.000002008 -0.000001800 -0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012338 RMS 0.000004314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013314 RMS 0.000004027 Search for a saddle point. Step number 19 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11576 0.00041 0.00639 0.01396 0.01673 Eigenvalues --- 0.01947 0.02101 0.02735 0.06562 0.06692 Eigenvalues --- 0.06961 0.07188 0.12569 0.14975 0.15091 Eigenvalues --- 0.15707 0.15894 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16403 0.21068 0.22008 Eigenvalues --- 0.22274 0.24899 0.31389 0.31495 0.33477 Eigenvalues --- 0.33512 0.34035 0.34067 0.34182 0.34222 Eigenvalues --- 0.34735 0.34801 0.35308 0.35336 0.40784 Eigenvalues --- 0.42312 0.51296 Eigenvectors required to have negative eigenvalues: D1 D16 A4 A7 D18 1 -0.37276 -0.37276 0.32431 0.32431 -0.25919 D2 D3 D15 A5 A9 1 -0.25919 -0.23412 -0.23412 -0.15753 -0.15753 RFO step: Lambda0=1.052984630D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70512 0.00001 0.00000 0.00000 0.00000 2.70512 R2 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R3 2.85272 0.00000 0.00000 0.00001 0.00001 2.85273 R4 2.59661 -0.00001 0.00000 0.00000 0.00000 2.59661 R5 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R6 2.70512 0.00001 0.00000 0.00000 0.00000 2.70512 R7 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R8 2.85272 0.00000 0.00000 0.00001 0.00001 2.85273 R9 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 R12 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R13 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R14 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 R15 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A1 2.02971 0.00000 0.00000 0.00001 0.00001 2.02972 A2 2.17147 0.00001 0.00000 0.00003 0.00003 2.17150 A3 1.99451 -0.00001 0.00000 -0.00003 -0.00003 1.99448 A4 1.82995 -0.00001 0.00000 -0.00002 -0.00002 1.82993 A5 2.19426 0.00000 0.00000 -0.00001 -0.00001 2.19425 A6 2.25281 0.00001 0.00000 0.00003 0.00003 2.25285 A7 1.82995 -0.00001 0.00000 -0.00002 -0.00002 1.82993 A8 2.25281 0.00001 0.00000 0.00003 0.00003 2.25285 A9 2.19426 0.00000 0.00000 -0.00001 -0.00001 2.19425 A10 2.17147 0.00001 0.00000 0.00003 0.00003 2.17150 A11 2.02971 0.00000 0.00000 0.00001 0.00001 2.02972 A12 1.99451 -0.00001 0.00000 -0.00003 -0.00003 1.99448 A13 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93858 A14 1.93726 0.00000 0.00000 0.00001 0.00001 1.93727 A15 1.95892 0.00000 0.00000 0.00001 0.00001 1.95894 A16 1.85896 0.00000 0.00000 0.00001 0.00001 1.85897 A17 1.88514 0.00000 0.00000 -0.00001 -0.00001 1.88514 A18 1.88087 0.00000 0.00000 -0.00001 -0.00001 1.88086 A19 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93858 A20 1.93726 0.00000 0.00000 0.00001 0.00001 1.93727 A21 1.95892 0.00000 0.00000 0.00001 0.00001 1.95894 A22 1.85896 0.00000 0.00000 0.00001 0.00001 1.85897 A23 1.88514 0.00000 0.00000 -0.00001 -0.00001 1.88514 A24 1.88087 0.00000 0.00000 -0.00001 -0.00001 1.88086 D1 1.08683 0.00000 0.00000 -0.00006 -0.00006 1.08678 D2 -2.16504 0.00000 0.00000 -0.00005 -0.00005 -2.16509 D3 -2.51842 0.00000 0.00000 -0.00003 -0.00003 -2.51845 D4 0.51288 0.00000 0.00000 -0.00002 -0.00002 0.51287 D5 2.69380 0.00000 0.00000 -0.00007 -0.00007 2.69373 D6 -1.52463 0.00000 0.00000 -0.00006 -0.00006 -1.52470 D7 0.58137 0.00000 0.00000 -0.00006 -0.00006 0.58131 D8 -0.90323 0.00000 0.00000 -0.00003 -0.00003 -0.90326 D9 1.16153 0.00000 0.00000 -0.00003 -0.00003 1.16150 D10 -3.01566 0.00000 0.00000 -0.00002 -0.00002 -3.01568 D11 0.34214 0.00001 0.00000 0.00007 0.00007 0.34221 D12 -2.68410 0.00000 0.00000 0.00006 0.00006 -2.68403 D13 -2.68410 0.00000 0.00000 0.00006 0.00006 -2.68403 D14 0.57285 0.00000 0.00000 0.00005 0.00005 0.57291 D15 -2.51842 0.00000 0.00000 -0.00003 -0.00003 -2.51845 D16 1.08683 0.00000 0.00000 -0.00006 -0.00006 1.08678 D17 0.51288 0.00000 0.00000 -0.00002 -0.00002 0.51287 D18 -2.16504 0.00000 0.00000 -0.00005 -0.00005 -2.16509 D19 2.69380 0.00000 0.00000 -0.00007 -0.00007 2.69373 D20 -1.52463 0.00000 0.00000 -0.00006 -0.00006 -1.52470 D21 0.58137 0.00000 0.00000 -0.00006 -0.00006 0.58131 D22 -0.90323 0.00000 0.00000 -0.00003 -0.00003 -0.90326 D23 1.16153 0.00000 0.00000 -0.00003 -0.00003 1.16150 D24 -3.01566 0.00000 0.00000 -0.00002 -0.00002 -3.01568 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.895961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4315 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5096 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3741 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0907 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4315 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0907 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5096 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0858 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,7) 1.1016 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1016 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.2937 -DE/DX = 0.0 ! ! A2 A(2,1,13) 124.4159 -DE/DX = 0.0 ! ! A3 A(12,1,13) 114.277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.8485 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.722 -DE/DX = 0.0 ! ! A6 A(3,2,11) 129.0767 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.8485 -DE/DX = 0.0 ! ! A8 A(2,3,10) 129.0767 -DE/DX = 0.0 ! ! A9 A(4,3,10) 125.722 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.4159 -DE/DX = 0.0 ! ! A11 A(3,4,9) 116.2937 -DE/DX = 0.0 ! ! A12 A(5,4,9) 114.277 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.0737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 110.9969 -DE/DX = 0.0 ! ! A15 A(4,5,8) 112.2381 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.5106 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.0107 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7658 -DE/DX = 0.0 ! ! A19 A(1,13,14) 111.0737 -DE/DX = 0.0 ! ! A20 A(1,13,15) 110.9969 -DE/DX = 0.0 ! ! A21 A(1,13,16) 112.2381 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.5106 -DE/DX = 0.0 ! ! A23 A(14,13,16) 108.0107 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.7658 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 62.271 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) -124.0479 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -144.295 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 29.3861 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 154.3431 -DE/DX = 0.0 ! ! D6 D(2,1,13,15) -87.355 -DE/DX = 0.0 ! ! D7 D(2,1,13,16) 33.3099 -DE/DX = 0.0 ! ! D8 D(12,1,13,14) -51.7514 -DE/DX = 0.0 ! ! D9 D(12,1,13,15) 66.5505 -DE/DX = 0.0 ! ! D10 D(12,1,13,16) -172.7846 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 19.603 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -153.7874 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -153.7874 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 32.8221 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -144.295 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 62.271 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) 29.3861 -DE/DX = 0.0 ! ! D18 D(10,3,4,9) -124.0479 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 154.3431 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -87.355 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 33.3099 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -51.7514 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 66.5505 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -172.7846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001061 -0.003796 -0.000431 2 6 0 0.000149 -0.002487 1.431056 3 6 0 1.328098 0.002479 1.784024 4 6 0 2.015841 0.468047 0.618085 5 6 0 3.373073 -0.022541 0.175226 6 1 0 3.503192 0.100731 -0.906588 7 1 0 4.177975 0.556311 0.655320 8 1 0 3.531163 -1.078886 0.417103 9 1 0 1.774665 1.473511 0.286812 10 1 0 1.798719 -0.369031 2.695107 11 1 0 -0.880690 0.092473 2.067204 12 1 0 0.457300 -0.864274 -0.480313 13 6 0 -1.012196 0.718685 -0.854955 14 1 0 -0.594685 0.964599 -1.838652 15 1 0 -1.895622 0.086895 -1.038876 16 1 0 -1.357313 1.648944 -0.391412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431488 0.000000 3 C 2.223813 1.374067 0.000000 4 C 2.159754 2.223813 1.431488 0.000000 5 C 3.376637 3.599185 2.602072 1.509596 0.000000 6 H 3.618974 4.212666 3.461225 2.161426 1.096562 7 H 4.265014 4.285820 3.114884 2.164255 1.101556 8 H 3.713728 3.828159 2.809149 2.174763 1.095153 9 H 2.326072 2.576194 2.145926 1.085755 2.192153 10 H 3.260505 2.228684 1.090677 2.249859 2.991395 11 H 2.249859 1.090677 2.228684 3.260505 4.656964 12 H 1.085755 2.145926 2.576194 2.326072 3.104832 13 C 1.509596 2.602072 3.599185 3.376637 4.565225 14 H 2.161426 3.461225 4.212666 3.618974 4.557770 15 H 2.164255 3.114884 4.285820 4.265014 5.407880 16 H 2.174763 2.809149 3.828159 3.713728 5.048911 6 7 8 9 10 6 H 0.000000 7 H 1.761375 0.000000 8 H 1.773255 1.774537 0.000000 9 H 2.509290 2.598645 3.101127 0.000000 10 H 4.012246 3.267698 2.948654 3.032396 0.000000 11 H 5.297351 5.272443 4.853799 3.482523 2.790427 12 H 3.223415 4.141395 3.209369 2.790908 3.482523 13 C 4.557770 5.407880 5.048911 3.104832 4.656964 14 H 4.290410 5.400452 5.127074 3.223415 5.297351 15 H 5.400452 6.322913 5.738372 4.141395 5.272443 16 H 5.127074 5.738372 5.656143 3.209369 4.853799 11 12 13 14 15 11 H 0.000000 12 H 3.032396 0.000000 13 C 2.991395 2.192153 0.000000 14 H 4.012246 2.509290 1.096562 0.000000 15 H 3.267698 2.598645 1.101556 1.761375 0.000000 16 H 2.948654 3.101127 1.095153 1.773255 1.774537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092119 1.075941 -0.140996 2 6 0 0.092119 0.680830 1.222493 3 6 0 -0.092119 -0.680830 1.222493 4 6 0 0.092119 -1.075941 -0.140996 5 6 0 -0.682577 -2.178166 -0.822042 6 1 0 -0.723354 -2.019570 -1.906309 7 1 0 -0.198233 -3.155236 -0.666569 8 1 0 -1.710571 -2.252096 -0.451740 9 1 0 1.073687 -0.891340 -0.566803 10 1 0 -0.421358 -1.330067 2.034694 11 1 0 0.421358 1.330067 2.034694 12 1 0 -1.073687 0.891340 -0.566803 13 6 0 0.682577 2.178166 -0.822042 14 1 0 0.723354 2.019570 -1.906309 15 1 0 0.198233 3.155236 -0.666569 16 1 0 1.710571 2.252096 -0.451740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3143510 2.3208604 1.8188261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19369 -10.19368 -10.17655 -10.17655 -10.17068 Alpha occ. eigenvalues -- -10.17003 -0.82340 -0.74520 -0.71124 -0.61607 Alpha occ. eigenvalues -- -0.58026 -0.51564 -0.45958 -0.43944 -0.42358 Alpha occ. eigenvalues -- -0.40597 -0.40211 -0.38180 -0.35537 -0.34690 Alpha occ. eigenvalues -- -0.33841 -0.22862 -0.21106 Alpha virt. eigenvalues -- 0.00047 0.02986 0.11318 0.12374 0.14518 Alpha virt. eigenvalues -- 0.15879 0.16735 0.17041 0.17184 0.18351 Alpha virt. eigenvalues -- 0.19781 0.20023 0.25646 0.25907 0.29754 Alpha virt. eigenvalues -- 0.33095 0.45026 0.49069 0.53187 0.53684 Alpha virt. eigenvalues -- 0.56346 0.56942 0.59283 0.59293 0.60533 Alpha virt. eigenvalues -- 0.64138 0.66983 0.69343 0.73600 0.74432 Alpha virt. eigenvalues -- 0.76048 0.77797 0.81951 0.83255 0.86224 Alpha virt. eigenvalues -- 0.86493 0.88526 0.89754 0.91280 0.91400 Alpha virt. eigenvalues -- 0.92935 0.94135 0.95449 0.97005 1.05460 Alpha virt. eigenvalues -- 1.06614 1.11602 1.14399 1.21990 1.37563 Alpha virt. eigenvalues -- 1.38461 1.46168 1.60528 1.63496 1.70677 Alpha virt. eigenvalues -- 1.76274 1.80948 1.82615 1.89388 1.92558 Alpha virt. eigenvalues -- 1.92898 1.99564 1.99878 2.05817 2.08183 Alpha virt. eigenvalues -- 2.15216 2.17113 2.18937 2.27987 2.28056 Alpha virt. eigenvalues -- 2.32890 2.33174 2.40109 2.42015 2.50825 Alpha virt. eigenvalues -- 2.56804 2.63217 2.67425 2.76425 2.87563 Alpha virt. eigenvalues -- 2.97706 4.14986 4.15003 4.20326 4.30655 Alpha virt. eigenvalues -- 4.43214 4.56971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035791 0.492305 -0.075582 0.126413 -0.001030 -0.001569 2 C 0.492305 4.934898 0.552556 -0.075582 0.006474 -0.000031 3 C -0.075582 0.552556 4.934898 0.492305 -0.050767 0.002956 4 C 0.126413 -0.075582 0.492305 5.035791 0.340692 -0.023855 5 C -0.001030 0.006474 -0.050767 0.340692 5.138305 0.368994 6 H -0.001569 -0.000031 0.002956 -0.023855 0.368994 0.561247 7 H 0.000946 -0.000158 -0.000815 -0.031577 0.358867 -0.029721 8 H -0.000765 0.000067 -0.003278 -0.034310 0.377162 -0.030279 9 H -0.014204 -0.027461 -0.024440 0.380939 -0.058455 -0.002498 10 H 0.009236 -0.044902 0.353740 -0.055524 -0.000721 -0.000079 11 H -0.055524 0.353740 -0.044902 0.009236 -0.000260 0.000004 12 H 0.380939 -0.024440 -0.027461 -0.014204 0.001479 0.000176 13 C 0.340692 -0.050767 0.006474 -0.001030 -0.000084 0.000018 14 H -0.023855 0.002956 -0.000031 -0.001569 0.000018 0.000040 15 H -0.031577 -0.000815 -0.000158 0.000946 -0.000004 -0.000003 16 H -0.034310 -0.003278 0.000067 -0.000765 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000946 -0.000765 -0.014204 0.009236 -0.055524 0.380939 2 C -0.000158 0.000067 -0.027461 -0.044902 0.353740 -0.024440 3 C -0.000815 -0.003278 -0.024440 0.353740 -0.044902 -0.027461 4 C -0.031577 -0.034310 0.380939 -0.055524 0.009236 -0.014204 5 C 0.358867 0.377162 -0.058455 -0.000721 -0.000260 0.001479 6 H -0.029721 -0.030279 -0.002498 -0.000079 0.000004 0.000176 7 H 0.576393 -0.030544 -0.000213 0.001078 0.000012 -0.000069 8 H -0.030544 0.562887 0.004587 0.000899 -0.000013 0.000226 9 H -0.000213 0.004587 0.574068 0.002886 -0.000236 -0.001721 10 H 0.001078 0.000899 0.002886 0.618201 0.000242 -0.000236 11 H 0.000012 -0.000013 -0.000236 0.000242 0.618201 0.002886 12 H -0.000069 0.000226 -0.001721 -0.000236 0.002886 0.574068 13 C -0.000004 0.000002 0.001479 -0.000260 -0.000721 -0.058455 14 H -0.000003 0.000000 0.000176 0.000004 -0.000079 -0.002498 15 H 0.000000 0.000000 -0.000069 0.000012 0.001078 -0.000213 16 H 0.000000 0.000000 0.000226 -0.000013 0.000899 0.004587 13 14 15 16 1 C 0.340692 -0.023855 -0.031577 -0.034310 2 C -0.050767 0.002956 -0.000815 -0.003278 3 C 0.006474 -0.000031 -0.000158 0.000067 4 C -0.001030 -0.001569 0.000946 -0.000765 5 C -0.000084 0.000018 -0.000004 0.000002 6 H 0.000018 0.000040 -0.000003 0.000000 7 H -0.000004 -0.000003 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.001479 0.000176 -0.000069 0.000226 10 H -0.000260 0.000004 0.000012 -0.000013 11 H -0.000721 -0.000079 0.001078 0.000899 12 H -0.058455 -0.002498 -0.000213 0.004587 13 C 5.138305 0.368994 0.358867 0.377162 14 H 0.368994 0.561247 -0.029721 -0.030279 15 H 0.358867 -0.029721 0.576393 -0.030544 16 H 0.377162 -0.030279 -0.030544 0.562887 Mulliken charges: 1 1 C -0.147906 2 C -0.115563 3 C -0.115563 4 C -0.147906 5 C -0.480670 6 H 0.154598 7 H 0.155806 8 H 0.153358 9 H 0.164936 10 H 0.115439 11 H 0.115439 12 H 0.164936 13 C -0.480670 14 H 0.154598 15 H 0.155806 16 H 0.153358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017030 2 C -0.000123 3 C -0.000123 4 C 0.017030 5 C -0.016907 13 C -0.016907 Electronic spatial extent (au): = 722.5089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6290 Tot= 0.6290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6368 YY= -36.2787 ZZ= -37.4579 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1790 YY= 1.1791 ZZ= -0.0001 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4674 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8393 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0563 XYZ= 1.9054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6292 YYYY= -617.4128 ZZZZ= -242.1032 XXXY= -68.3405 XXXZ= 0.0000 YYYX= -73.0923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.5720 XXZZ= -63.9327 YYZZ= -144.7860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.0874 N-N= 2.212998101774D+02 E-N=-9.846924255343D+02 KE= 2.321903955117D+02 Symmetry A KE= 1.173316177764D+02 Symmetry B KE= 1.148587777353D+02 B after Tr= -0.002008 0.007668 0.000850 Rot= 0.999998 -0.000493 -0.000333 0.001860 Ang= -0.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 H,5,B6,4,A5,1,D4,0 H,5,B7,4,A6,1,D5,0 H,4,B8,1,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,3,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 Variables: B1=1.43148813 B2=1.37406689 B3=2.15975418 B4=1.50959565 B5=1.09656248 B6=1.10155633 B7=1.09515325 B8=1.08575541 B9=1.09067737 B10=1.09067737 B11=1.08575541 B12=1.50959565 B13=1.09656248 B14=1.10155633 B15=1.09515325 A1=104.84854766 A2=73.38212528 A3=133.13403656 A4=111.07366447 A5=110.99685884 A6=112.23806521 A7=84.70516205 A8=129.07672051 A9=129.07672051 A10=116.29368474 A11=124.41592013 A12=111.07366447 A13=110.99685884 A14=112.23806521 D1=-12.96254074 D2=134.45798932 D3=54.73887815 D4=173.04075877 D5=-66.29436744 D6=-106.92242043 D7=-153.78742965 D8=-153.78742965 D9=62.27095046 D10=-144.29501929 D11=154.34311464 D12=-87.35500473 D13=33.30986906 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\0 \\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F REQ\\C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene\\0,1\C,0.002122238 3,-0.0078541125,-0.0008747609\C,0.0012098593,-0.0065457718,1.430612480 6\C,1.3291591643,-0.001579279,1.7835796235\C,2.0169028184,0.4639888493 ,0.6176408382\C,3.3741348008,-0.0265994285,0.174782484\H,3.5042538056, 0.0966723378,-0.9070319094\H,4.1790364035,0.5522525192,0.654876404\H,3 .5322244743,-1.0829441385,0.4166587726\H,1.7757258869,1.4694522196,0.2 863676651\H,1.7997801549,-0.3730892439,2.6946632443\H,-0.8796286877,0. 0884146438,2.0667595616\H,0.4583610757,-0.8683327735,-0.4807574692\C,- 1.0111344013,0.7146263028,-0.8553992286\H,-0.5936239234,0.9605407995,- 1.8390965025\H,-1.8945604351,0.0828368451,-1.0393200358\H,-1.356252081 9,1.6448854511,-0.3918559901\\Version=EM64L-G09RevD.01\State=1-A\HF=-2 34.556201\RMSD=7.799e-09\RMSF=4.314e-06\Dipole=0.0624983,0.0421335,-0. 235727\Quadrupole=0.9766953,-0.9850463,0.008351,-0.3034393,0.2047375,- 0.2565014\PG=C02 [X(C6H10)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 9 minutes 34.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 09:34:14 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.chk" ---------------------------------------------- C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0010609028,-0.0037956293,-0.0004307464 C,0,0.0001485237,-0.0024872886,1.4310564951 C,0,1.3280978287,0.0024792042,1.784023638 C,0,2.0158414829,0.4680473325,0.6180848527 C,0,3.3730734652,-0.0225409453,0.1752264985 H,0,3.50319247,0.100730821,-0.9065878949 H,0,4.177975068,0.5563110024,0.6553204185 H,0,3.5311631388,-1.0788856553,0.4171027871 H,0,1.7746645514,1.4735107028,0.2868116796 H,0,1.7987188193,-0.3690307607,2.6951072588 H,0,-0.8806900232,0.092473127,2.0672035761 H,0,0.4572997402,-0.8642742903,-0.4803134547 C,0,-1.0121957368,0.718684786,-0.8549552141 H,0,-0.594685259,0.9645992827,-1.838652488 H,0,-1.8956217707,0.0868953283,-1.0388760213 H,0,-1.3573134175,1.6489439343,-0.3914119756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4315 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5096 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3741 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4315 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5096 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.1016 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0952 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.1016 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 116.2937 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 124.4159 calculate D2E/DX2 analytically ! ! A3 A(12,1,13) 114.277 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.8485 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 125.722 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 129.0767 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 104.8485 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 129.0767 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 125.722 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 124.4159 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 116.2937 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 114.277 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.0737 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 110.9969 calculate D2E/DX2 analytically ! ! A15 A(4,5,8) 112.2381 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.5106 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 108.0107 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 107.7658 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 111.0737 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 110.9969 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 112.2381 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.5106 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 108.0107 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.7658 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 62.271 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) -124.0479 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -144.295 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 29.3861 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) 154.3431 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,15) -87.355 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,16) 33.3099 calculate D2E/DX2 analytically ! ! D8 D(12,1,13,14) -51.7514 calculate D2E/DX2 analytically ! ! D9 D(12,1,13,15) 66.5505 calculate D2E/DX2 analytically ! ! D10 D(12,1,13,16) -172.7846 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 19.603 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -153.7874 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) -153.7874 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,10) 32.8221 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -144.295 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 62.271 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,5) 29.3861 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,9) -124.0479 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 154.3431 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) -87.355 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 33.3099 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -51.7514 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) 66.5505 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -172.7846 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 0.001061 -0.003796 -0.000431 2 6 0 0.000149 -0.002487 1.431056 3 6 0 1.328098 0.002479 1.784024 4 6 0 2.015841 0.468047 0.618085 5 6 0 3.373073 -0.022541 0.175226 6 1 0 3.503192 0.100731 -0.906588 7 1 0 4.177975 0.556311 0.655320 8 1 0 3.531163 -1.078886 0.417103 9 1 0 1.774665 1.473511 0.286812 10 1 0 1.798719 -0.369031 2.695107 11 1 0 -0.880690 0.092473 2.067204 12 1 0 0.457300 -0.864274 -0.480313 13 6 0 -1.012196 0.718685 -0.854955 14 1 0 -0.594685 0.964599 -1.838652 15 1 0 -1.895622 0.086895 -1.038876 16 1 0 -1.357313 1.648944 -0.391412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431488 0.000000 3 C 2.223813 1.374067 0.000000 4 C 2.159754 2.223813 1.431488 0.000000 5 C 3.376637 3.599185 2.602072 1.509596 0.000000 6 H 3.618974 4.212666 3.461225 2.161426 1.096562 7 H 4.265014 4.285820 3.114884 2.164255 1.101556 8 H 3.713728 3.828159 2.809149 2.174763 1.095153 9 H 2.326072 2.576194 2.145926 1.085755 2.192153 10 H 3.260505 2.228684 1.090677 2.249859 2.991395 11 H 2.249859 1.090677 2.228684 3.260505 4.656964 12 H 1.085755 2.145926 2.576194 2.326072 3.104832 13 C 1.509596 2.602072 3.599185 3.376637 4.565225 14 H 2.161426 3.461225 4.212666 3.618974 4.557770 15 H 2.164255 3.114884 4.285820 4.265014 5.407880 16 H 2.174763 2.809149 3.828159 3.713728 5.048911 6 7 8 9 10 6 H 0.000000 7 H 1.761375 0.000000 8 H 1.773255 1.774537 0.000000 9 H 2.509290 2.598645 3.101127 0.000000 10 H 4.012246 3.267698 2.948654 3.032396 0.000000 11 H 5.297351 5.272443 4.853799 3.482523 2.790427 12 H 3.223415 4.141395 3.209369 2.790908 3.482523 13 C 4.557770 5.407880 5.048911 3.104832 4.656964 14 H 4.290410 5.400452 5.127074 3.223415 5.297351 15 H 5.400452 6.322913 5.738372 4.141395 5.272443 16 H 5.127074 5.738372 5.656143 3.209369 4.853799 11 12 13 14 15 11 H 0.000000 12 H 3.032396 0.000000 13 C 2.991395 2.192153 0.000000 14 H 4.012246 2.509290 1.096562 0.000000 15 H 3.267698 2.598645 1.101556 1.761375 0.000000 16 H 2.948654 3.101127 1.095153 1.773255 1.774537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092119 1.075941 -0.140996 2 6 0 0.092119 0.680830 1.222493 3 6 0 -0.092119 -0.680830 1.222493 4 6 0 0.092119 -1.075941 -0.140996 5 6 0 -0.682577 -2.178166 -0.822042 6 1 0 -0.723354 -2.019570 -1.906309 7 1 0 -0.198233 -3.155236 -0.666569 8 1 0 -1.710571 -2.252096 -0.451740 9 1 0 1.073687 -0.891340 -0.566803 10 1 0 -0.421358 -1.330067 2.034694 11 1 0 0.421358 1.330067 2.034694 12 1 0 -1.073687 0.891340 -0.566803 13 6 0 0.682577 2.178166 -0.822042 14 1 0 0.723354 2.019570 -1.906309 15 1 0 0.198233 3.155236 -0.666569 16 1 0 1.710571 2.252096 -0.451740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3143510 2.3208604 1.8188261 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2998101774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 110 RedAO= T EigKep= 1.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366780/Gau-16109.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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28030394. 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(RB3LYP) = -234.556200963 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=27978234. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D+02 8.53D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.42D+01 1.26D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 9.06D-01 1.74D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 6.59D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.73D-05 6.51D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.88D-08 2.33D-05. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.22D-11 7.91D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.06D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 67.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19369 -10.19368 -10.17655 -10.17655 -10.17068 Alpha occ. eigenvalues -- -10.17003 -0.82340 -0.74520 -0.71124 -0.61607 Alpha occ. eigenvalues -- -0.58026 -0.51564 -0.45958 -0.43944 -0.42358 Alpha occ. eigenvalues -- -0.40597 -0.40211 -0.38180 -0.35537 -0.34690 Alpha occ. eigenvalues -- -0.33841 -0.22862 -0.21106 Alpha virt. eigenvalues -- 0.00047 0.02986 0.11318 0.12374 0.14518 Alpha virt. eigenvalues -- 0.15879 0.16735 0.17041 0.17184 0.18351 Alpha virt. eigenvalues -- 0.19781 0.20023 0.25646 0.25907 0.29754 Alpha virt. eigenvalues -- 0.33095 0.45026 0.49069 0.53187 0.53684 Alpha virt. eigenvalues -- 0.56346 0.56942 0.59283 0.59293 0.60533 Alpha virt. eigenvalues -- 0.64138 0.66983 0.69343 0.73600 0.74432 Alpha virt. eigenvalues -- 0.76048 0.77797 0.81951 0.83255 0.86224 Alpha virt. eigenvalues -- 0.86493 0.88526 0.89754 0.91280 0.91400 Alpha virt. eigenvalues -- 0.92935 0.94135 0.95449 0.97005 1.05460 Alpha virt. eigenvalues -- 1.06614 1.11602 1.14399 1.21990 1.37563 Alpha virt. eigenvalues -- 1.38461 1.46168 1.60528 1.63496 1.70677 Alpha virt. eigenvalues -- 1.76274 1.80948 1.82615 1.89388 1.92558 Alpha virt. eigenvalues -- 1.92898 1.99564 1.99878 2.05817 2.08183 Alpha virt. eigenvalues -- 2.15216 2.17113 2.18937 2.27987 2.28056 Alpha virt. eigenvalues -- 2.32890 2.33174 2.40109 2.42015 2.50825 Alpha virt. eigenvalues -- 2.56804 2.63217 2.67425 2.76425 2.87563 Alpha virt. eigenvalues -- 2.97706 4.14986 4.15003 4.20326 4.30655 Alpha virt. eigenvalues -- 4.43214 4.56971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035790 0.492305 -0.075582 0.126413 -0.001030 -0.001569 2 C 0.492305 4.934898 0.552556 -0.075582 0.006474 -0.000031 3 C -0.075582 0.552556 4.934898 0.492305 -0.050767 0.002956 4 C 0.126413 -0.075582 0.492305 5.035790 0.340692 -0.023855 5 C -0.001030 0.006474 -0.050767 0.340692 5.138306 0.368994 6 H -0.001569 -0.000031 0.002956 -0.023855 0.368994 0.561247 7 H 0.000946 -0.000158 -0.000815 -0.031577 0.358867 -0.029721 8 H -0.000765 0.000067 -0.003278 -0.034310 0.377162 -0.030279 9 H -0.014204 -0.027461 -0.024440 0.380939 -0.058455 -0.002498 10 H 0.009236 -0.044902 0.353740 -0.055524 -0.000721 -0.000079 11 H -0.055524 0.353740 -0.044902 0.009236 -0.000260 0.000004 12 H 0.380939 -0.024440 -0.027461 -0.014204 0.001479 0.000176 13 C 0.340692 -0.050767 0.006474 -0.001030 -0.000084 0.000018 14 H -0.023855 0.002956 -0.000031 -0.001569 0.000018 0.000040 15 H -0.031577 -0.000815 -0.000158 0.000946 -0.000004 -0.000003 16 H -0.034310 -0.003278 0.000067 -0.000765 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000946 -0.000765 -0.014204 0.009236 -0.055524 0.380939 2 C -0.000158 0.000067 -0.027461 -0.044902 0.353740 -0.024440 3 C -0.000815 -0.003278 -0.024440 0.353740 -0.044902 -0.027461 4 C -0.031577 -0.034310 0.380939 -0.055524 0.009236 -0.014204 5 C 0.358867 0.377162 -0.058455 -0.000721 -0.000260 0.001479 6 H -0.029721 -0.030279 -0.002498 -0.000079 0.000004 0.000176 7 H 0.576393 -0.030544 -0.000213 0.001078 0.000012 -0.000069 8 H -0.030544 0.562887 0.004587 0.000899 -0.000013 0.000226 9 H -0.000213 0.004587 0.574068 0.002886 -0.000236 -0.001721 10 H 0.001078 0.000899 0.002886 0.618201 0.000242 -0.000236 11 H 0.000012 -0.000013 -0.000236 0.000242 0.618201 0.002886 12 H -0.000069 0.000226 -0.001721 -0.000236 0.002886 0.574068 13 C -0.000004 0.000002 0.001479 -0.000260 -0.000721 -0.058455 14 H -0.000003 0.000000 0.000176 0.000004 -0.000079 -0.002498 15 H 0.000000 0.000000 -0.000069 0.000012 0.001078 -0.000213 16 H 0.000000 0.000000 0.000226 -0.000013 0.000899 0.004587 13 14 15 16 1 C 0.340692 -0.023855 -0.031577 -0.034310 2 C -0.050767 0.002956 -0.000815 -0.003278 3 C 0.006474 -0.000031 -0.000158 0.000067 4 C -0.001030 -0.001569 0.000946 -0.000765 5 C -0.000084 0.000018 -0.000004 0.000002 6 H 0.000018 0.000040 -0.000003 0.000000 7 H -0.000004 -0.000003 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 0.000000 9 H 0.001479 0.000176 -0.000069 0.000226 10 H -0.000260 0.000004 0.000012 -0.000013 11 H -0.000721 -0.000079 0.001078 0.000899 12 H -0.058455 -0.002498 -0.000213 0.004587 13 C 5.138306 0.368994 0.358867 0.377162 14 H 0.368994 0.561247 -0.029721 -0.030279 15 H 0.358867 -0.029721 0.576393 -0.030544 16 H 0.377162 -0.030279 -0.030544 0.562887 Mulliken charges: 1 1 C -0.147905 2 C -0.115563 3 C -0.115563 4 C -0.147905 5 C -0.480670 6 H 0.154598 7 H 0.155807 8 H 0.153359 9 H 0.164936 10 H 0.115439 11 H 0.115439 12 H 0.164936 13 C -0.480670 14 H 0.154598 15 H 0.155807 16 H 0.153359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017030 2 C -0.000124 3 C -0.000124 4 C 0.017030 5 C -0.016907 13 C -0.016907 APT charges: 1 1 C 0.154261 2 C -0.053585 3 C -0.053585 4 C 0.154261 5 C 0.020749 6 H -0.012406 7 H -0.056850 8 H -0.022470 9 H -0.037884 10 H 0.008184 11 H 0.008184 12 H -0.037884 13 C 0.020749 14 H -0.012406 15 H -0.056850 16 H -0.022470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116377 2 C -0.045401 3 C -0.045401 4 C 0.116377 5 C -0.070976 13 C -0.070976 Electronic spatial extent (au): = 722.5089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6290 Tot= 0.6290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6368 YY= -36.2787 ZZ= -37.4579 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1790 YY= 1.1791 ZZ= -0.0001 XY= 0.8437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4675 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8393 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0563 XYZ= 1.9054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6292 YYYY= -617.4127 ZZZZ= -242.1032 XXXY= -68.3405 XXXZ= 0.0000 YYYX= -73.0923 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.5720 XXZZ= -63.9327 YYZZ= -144.7860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.0874 N-N= 2.212998101774D+02 E-N=-9.846924269686D+02 KE= 2.321903963073D+02 Symmetry A KE= 1.173316181667D+02 Symmetry B KE= 1.148587781406D+02 Exact polarizability: 44.926 8.195 92.119 0.000 0.000 65.237 Approx polarizability: 62.934 8.428 143.983 0.000 0.000 96.951 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -545.3437 -8.4261 -5.0363 -0.0009 -0.0003 0.0006 Low frequencies --- 7.7953 73.1261 76.1560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7139261 3.1732227 7.7106138 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 B A Frequencies -- -545.3437 72.8799 76.1394 Red. masses -- 2.7762 1.0533 1.0371 Frc consts -- 0.4865 0.0033 0.0035 IR Inten -- 12.8737 0.0891 0.4077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.22 0.09 0.00 0.00 -0.01 0.00 0.01 -0.01 2 6 0.06 0.03 -0.08 -0.03 0.01 0.00 0.00 0.00 -0.01 3 6 -0.06 -0.03 -0.08 -0.03 0.01 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.22 0.09 0.00 0.00 0.01 0.00 -0.01 -0.01 5 6 0.01 -0.11 0.02 0.02 -0.01 0.00 0.01 -0.03 0.01 6 1 -0.01 0.03 0.04 -0.31 0.21 0.05 0.34 -0.27 -0.03 7 1 -0.03 -0.16 -0.13 0.25 0.05 -0.35 -0.20 -0.07 0.38 8 1 0.01 -0.13 0.02 0.14 -0.27 0.27 -0.11 0.21 -0.25 9 1 -0.26 0.32 -0.21 0.01 0.00 0.03 0.00 0.00 -0.01 10 1 -0.35 0.08 -0.10 -0.05 0.02 0.00 0.00 0.00 -0.01 11 1 0.35 -0.08 -0.10 -0.05 0.02 0.00 0.00 0.00 -0.01 12 1 0.26 -0.32 -0.21 0.01 0.00 -0.03 0.00 0.00 -0.01 13 6 -0.01 0.11 0.02 0.02 -0.01 0.00 -0.01 0.03 0.01 14 1 0.01 -0.03 0.04 -0.31 0.21 -0.05 -0.34 0.27 -0.03 15 1 0.03 0.16 -0.13 0.25 0.05 0.35 0.20 0.07 0.38 16 1 -0.01 0.13 0.02 0.14 -0.27 -0.27 0.11 -0.21 -0.25 4 5 6 A B A Frequencies -- 211.8123 226.2666 349.3063 Red. masses -- 2.3296 2.2659 2.6168 Frc consts -- 0.0616 0.0683 0.1881 IR Inten -- 1.8672 1.8585 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.11 0.13 -0.12 -0.10 0.16 -0.08 -0.03 2 6 0.07 0.00 0.08 -0.01 -0.01 -0.05 0.17 -0.03 0.01 3 6 -0.07 0.00 0.08 -0.01 -0.01 0.05 -0.17 0.03 0.01 4 6 -0.01 -0.01 0.11 0.13 -0.12 0.10 -0.16 0.08 -0.03 5 6 0.06 0.11 -0.15 -0.08 0.10 -0.01 0.04 -0.10 -0.01 6 1 0.29 0.27 -0.13 -0.09 0.27 0.02 0.05 -0.21 -0.02 7 1 -0.03 0.06 -0.19 -0.28 -0.03 -0.18 0.31 0.05 0.09 8 1 -0.02 0.11 -0.37 -0.08 0.27 0.02 0.05 -0.35 -0.04 9 1 -0.01 0.10 0.14 0.19 -0.24 0.18 0.01 -0.22 0.21 10 1 -0.19 0.04 0.06 -0.19 0.08 0.05 -0.23 0.07 0.01 11 1 0.19 -0.04 0.06 -0.19 0.08 -0.05 0.23 -0.07 0.01 12 1 0.01 -0.10 0.14 0.19 -0.24 -0.18 -0.01 0.22 0.21 13 6 -0.06 -0.11 -0.15 -0.08 0.10 0.01 -0.04 0.10 -0.01 14 1 -0.29 -0.27 -0.13 -0.09 0.27 -0.02 -0.05 0.21 -0.02 15 1 0.03 -0.06 -0.19 -0.28 -0.03 0.18 -0.31 -0.05 0.09 16 1 0.02 -0.11 -0.37 -0.08 0.27 -0.02 -0.05 0.35 -0.04 7 8 9 B A B Frequencies -- 390.6354 525.5793 655.7213 Red. masses -- 2.2315 2.4956 3.8303 Frc consts -- 0.2006 0.4062 0.9703 IR Inten -- 0.2932 0.0782 2.9253 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.10 -0.10 -0.06 -0.02 0.07 -0.06 0.09 2 6 -0.07 -0.06 0.11 0.14 -0.01 -0.10 0.05 0.23 0.12 3 6 -0.07 -0.06 -0.11 -0.14 0.01 -0.10 0.05 0.23 -0.12 4 6 0.11 0.05 -0.10 0.10 0.06 -0.02 0.07 -0.06 -0.09 5 6 -0.01 0.02 0.10 0.06 0.12 0.09 -0.08 -0.15 -0.11 6 1 -0.21 -0.17 0.08 -0.06 0.02 0.08 -0.11 -0.14 -0.11 7 1 -0.04 0.02 0.19 -0.02 0.09 0.14 -0.16 -0.20 -0.14 8 1 0.05 0.15 0.30 0.10 0.25 0.22 -0.08 -0.07 -0.09 9 1 0.14 -0.02 -0.04 0.10 0.14 0.02 0.08 -0.16 -0.13 10 1 -0.29 -0.16 -0.28 -0.44 0.02 -0.22 -0.24 0.30 -0.17 11 1 -0.29 -0.16 0.28 0.44 -0.02 -0.22 -0.24 0.30 0.17 12 1 0.14 -0.02 0.04 -0.10 -0.14 0.02 0.08 -0.16 0.13 13 6 -0.01 0.02 -0.10 -0.06 -0.12 0.09 -0.08 -0.15 0.11 14 1 -0.21 -0.17 -0.08 0.06 -0.02 0.08 -0.11 -0.14 0.11 15 1 -0.04 0.02 -0.19 0.02 -0.09 0.14 -0.16 -0.20 0.14 16 1 0.05 0.15 -0.30 -0.10 -0.25 0.22 -0.08 -0.07 0.09 10 11 12 A B A Frequencies -- 669.6793 803.8203 894.2645 Red. masses -- 1.6066 1.3080 1.5591 Frc consts -- 0.4245 0.4979 0.7346 IR Inten -- 16.2466 27.1022 6.9435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.01 -0.05 0.02 -0.01 0.03 0.04 0.00 2 6 0.07 -0.03 0.01 0.09 -0.03 -0.03 0.10 -0.05 -0.06 3 6 -0.07 0.03 0.01 0.09 -0.03 0.03 -0.10 0.05 -0.06 4 6 0.10 -0.08 -0.01 -0.05 0.02 0.01 -0.03 -0.04 0.00 5 6 -0.01 -0.06 -0.02 -0.01 0.02 0.01 0.03 0.04 0.05 6 1 -0.09 0.01 -0.01 0.09 -0.01 0.00 0.12 0.16 0.06 7 1 -0.16 -0.15 -0.11 0.16 0.12 0.06 0.03 0.03 -0.03 8 1 0.01 0.10 0.05 -0.03 -0.16 -0.08 -0.01 0.01 -0.05 9 1 0.31 -0.43 0.31 -0.01 -0.17 0.01 -0.10 0.07 -0.09 10 1 0.07 0.05 0.09 -0.58 0.13 -0.12 0.61 0.01 0.18 11 1 -0.07 -0.05 0.09 -0.58 0.13 0.12 -0.61 -0.01 0.18 12 1 -0.31 0.43 0.31 -0.01 -0.17 -0.01 0.10 -0.07 -0.09 13 6 0.01 0.06 -0.02 -0.01 0.02 -0.01 -0.03 -0.04 0.05 14 1 0.09 -0.01 -0.01 0.09 -0.01 0.00 -0.12 -0.16 0.06 15 1 0.16 0.15 -0.11 0.16 0.12 -0.06 -0.03 -0.03 -0.03 16 1 -0.01 -0.10 0.05 -0.03 -0.16 0.08 0.01 -0.01 -0.05 13 14 15 B A B Frequencies -- 895.7775 935.7873 980.4618 Red. masses -- 1.3112 1.4972 1.3146 Frc consts -- 0.6199 0.7725 0.7446 IR Inten -- 3.4785 1.6612 19.6021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.04 -0.04 0.00 0.02 0.03 -0.01 2 6 0.01 0.01 0.06 0.08 0.00 0.06 0.01 -0.03 -0.08 3 6 0.01 0.01 -0.06 -0.08 0.00 0.06 0.01 -0.03 0.08 4 6 -0.01 -0.06 0.03 0.04 0.04 0.00 0.02 0.03 0.01 5 6 0.02 0.01 0.07 -0.01 -0.04 -0.09 0.03 -0.04 -0.05 6 1 0.19 0.30 0.10 -0.27 -0.29 -0.11 -0.21 -0.13 -0.05 7 1 -0.07 -0.07 -0.14 -0.11 -0.06 0.09 -0.18 -0.13 0.01 8 1 -0.04 0.03 -0.12 0.07 0.10 0.18 0.08 0.19 0.16 9 1 -0.24 0.30 -0.33 -0.07 0.42 -0.07 -0.12 0.42 -0.12 10 1 -0.12 -0.07 -0.18 0.17 -0.06 0.12 -0.25 0.14 0.11 11 1 -0.12 -0.07 0.18 -0.17 0.06 0.12 -0.25 0.14 -0.11 12 1 -0.24 0.30 0.33 0.07 -0.42 -0.07 -0.12 0.42 0.12 13 6 0.02 0.01 -0.07 0.01 0.04 -0.09 0.03 -0.04 0.05 14 1 0.19 0.30 -0.10 0.27 0.29 -0.11 -0.21 -0.13 0.05 15 1 -0.07 -0.07 0.14 0.11 0.06 0.09 -0.18 -0.13 -0.01 16 1 -0.04 0.03 0.12 -0.07 -0.10 0.18 0.08 0.19 -0.16 16 17 18 A B A Frequencies -- 1031.9419 1038.6508 1089.0652 Red. masses -- 1.5188 1.5408 1.5092 Frc consts -- 0.9529 0.9794 1.0546 IR Inten -- 4.9211 27.0747 0.5250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.01 -0.05 0.10 0.02 0.10 0.02 -0.02 2 6 -0.02 -0.01 -0.01 0.03 -0.02 0.00 -0.06 -0.02 -0.02 3 6 0.02 0.01 -0.01 0.03 -0.02 0.00 0.06 0.02 -0.02 4 6 0.02 -0.10 0.01 -0.05 0.10 -0.02 -0.10 -0.02 -0.02 5 6 -0.03 0.10 -0.04 0.04 -0.08 0.04 0.09 0.01 -0.01 6 1 -0.05 -0.30 -0.09 0.02 0.28 0.09 -0.14 0.02 0.00 7 1 0.29 0.30 0.29 -0.28 -0.28 -0.26 -0.17 -0.11 0.01 8 1 0.05 -0.17 0.12 -0.03 0.20 -0.08 0.14 0.32 0.19 9 1 0.02 -0.11 0.00 0.13 -0.16 0.28 -0.04 0.03 0.14 10 1 0.00 0.19 0.14 -0.05 -0.05 -0.05 -0.07 0.42 0.24 11 1 0.00 -0.19 0.14 -0.05 -0.05 0.05 0.07 -0.42 0.24 12 1 -0.02 0.11 0.00 0.13 -0.16 -0.28 0.04 -0.03 0.14 13 6 0.03 -0.10 -0.04 0.04 -0.08 -0.04 -0.09 -0.01 -0.01 14 1 0.05 0.30 -0.09 0.02 0.28 -0.09 0.14 -0.02 0.00 15 1 -0.29 -0.30 0.29 -0.28 -0.28 0.26 0.17 0.11 0.01 16 1 -0.05 0.17 0.12 -0.03 0.20 0.08 -0.14 -0.32 0.19 19 20 21 B A B Frequencies -- 1130.1884 1151.1294 1198.0956 Red. masses -- 2.6100 1.4154 1.4936 Frc consts -- 1.9642 1.1050 1.2631 IR Inten -- 7.6784 0.9299 15.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 -0.04 -0.08 -0.06 -0.01 -0.02 0.01 -0.12 2 6 -0.03 -0.03 -0.07 0.00 -0.06 0.00 0.04 0.03 0.03 3 6 -0.03 -0.03 0.07 0.00 0.06 0.00 0.04 0.03 -0.03 4 6 0.15 0.14 0.04 0.08 0.06 -0.01 -0.02 0.01 0.12 5 6 -0.13 -0.08 0.01 -0.05 -0.03 0.02 -0.01 -0.01 -0.05 6 1 0.15 0.03 0.01 0.10 0.06 0.02 -0.11 -0.13 -0.06 7 1 0.08 0.00 -0.13 0.03 -0.01 -0.09 -0.03 0.00 0.08 8 1 -0.22 -0.39 -0.31 -0.11 -0.17 -0.16 0.03 -0.02 0.07 9 1 0.07 0.17 -0.14 0.01 0.12 -0.16 0.01 0.18 0.31 10 1 0.03 -0.17 -0.02 -0.12 0.50 0.29 0.00 -0.39 -0.39 11 1 0.03 -0.17 0.02 0.12 -0.50 0.29 0.00 -0.39 0.39 12 1 0.07 0.17 0.14 -0.01 -0.12 -0.16 0.01 0.18 -0.31 13 6 -0.13 -0.08 -0.01 0.05 0.03 0.02 -0.01 -0.01 0.05 14 1 0.15 0.03 -0.01 -0.10 -0.06 0.02 -0.11 -0.13 0.06 15 1 0.08 0.00 0.13 -0.03 0.01 -0.09 -0.03 0.00 -0.08 16 1 -0.22 -0.39 0.31 0.11 0.17 -0.16 0.03 -0.02 -0.07 22 23 24 A B A Frequencies -- 1274.3163 1343.7150 1419.3205 Red. masses -- 1.7650 1.2469 1.4931 Frc consts -- 1.6887 1.3265 1.7722 IR Inten -- 0.1482 6.3385 4.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.11 0.00 -0.02 0.01 0.00 -0.04 0.10 2 6 0.05 0.04 0.12 0.02 -0.04 0.08 -0.01 -0.06 -0.04 3 6 -0.05 -0.04 0.12 0.02 -0.04 -0.08 0.01 0.06 -0.04 4 6 0.01 -0.04 -0.11 0.00 -0.02 -0.01 0.00 0.04 0.10 5 6 0.04 0.02 0.02 -0.04 0.00 0.02 0.05 0.04 -0.01 6 1 0.03 0.06 0.03 0.09 0.03 0.02 -0.21 -0.26 -0.05 7 1 -0.01 -0.02 -0.04 0.08 0.05 -0.01 -0.29 -0.15 -0.07 8 1 0.04 0.11 0.02 -0.05 -0.06 -0.04 0.03 -0.21 -0.08 9 1 -0.13 -0.28 -0.57 0.10 0.39 0.43 -0.09 -0.31 -0.29 10 1 -0.12 -0.02 0.12 0.00 0.29 0.17 0.02 0.01 -0.09 11 1 0.12 0.02 0.12 0.00 0.29 -0.17 -0.02 -0.01 -0.09 12 1 0.13 0.28 -0.57 0.10 0.39 -0.43 0.09 0.31 -0.29 13 6 -0.04 -0.02 0.02 -0.04 0.00 -0.02 -0.05 -0.04 -0.01 14 1 -0.03 -0.06 0.03 0.09 0.03 -0.02 0.21 0.26 -0.05 15 1 0.01 0.02 -0.04 0.08 0.05 0.01 0.29 0.15 -0.07 16 1 -0.04 -0.11 0.02 -0.05 -0.06 0.04 -0.03 0.21 -0.08 25 26 27 B A B Frequencies -- 1421.7392 1426.3833 1480.1623 Red. masses -- 1.2331 1.4394 1.7346 Frc consts -- 1.4686 1.7255 2.2391 IR Inten -- 2.0471 7.8322 36.6239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.04 0.08 -0.01 -0.06 0.11 2 6 0.00 -0.01 0.02 0.00 -0.03 -0.03 0.00 0.05 -0.11 3 6 0.00 -0.01 -0.02 0.00 0.03 -0.03 0.00 0.05 0.11 4 6 -0.01 0.00 0.01 0.01 0.04 0.08 -0.01 -0.06 -0.11 5 6 0.04 0.08 0.04 -0.02 -0.07 -0.07 -0.02 0.01 0.05 6 1 -0.13 -0.40 -0.03 0.01 0.36 0.01 0.19 -0.22 0.00 7 1 -0.28 -0.15 -0.28 0.16 0.10 0.34 0.22 0.06 -0.35 8 1 -0.03 -0.30 -0.20 0.06 0.23 0.20 -0.05 0.23 -0.01 9 1 -0.01 0.00 0.01 -0.06 -0.20 -0.22 0.06 0.19 0.17 10 1 0.00 0.04 0.02 0.02 0.01 -0.05 -0.06 -0.25 -0.15 11 1 0.00 0.04 -0.02 -0.02 -0.01 -0.05 -0.06 -0.25 0.15 12 1 -0.01 0.00 -0.01 0.06 0.20 -0.22 0.06 0.19 -0.17 13 6 0.04 0.08 -0.04 0.02 0.07 -0.07 -0.02 0.01 -0.05 14 1 -0.13 -0.40 0.03 -0.01 -0.36 0.01 0.19 -0.22 0.00 15 1 -0.28 -0.15 0.28 -0.16 -0.10 0.34 0.22 0.06 0.35 16 1 -0.03 -0.30 0.20 -0.06 -0.23 0.20 -0.05 0.23 0.01 28 29 30 A B A Frequencies -- 1516.3919 1519.8211 1520.0208 Red. masses -- 1.0772 1.0509 1.0559 Frc consts -- 1.4594 1.4302 1.4374 IR Inten -- 7.6245 6.0220 1.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 0.01 0.01 -0.01 0.01 0.00 2 6 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 0.00 3 6 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 4 6 0.00 0.01 0.04 0.00 0.01 -0.01 0.01 -0.01 0.00 5 6 -0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 -0.01 0.02 6 1 0.04 -0.30 -0.04 0.43 0.00 -0.03 -0.47 0.09 0.05 7 1 0.31 0.09 -0.36 -0.22 -0.10 -0.04 0.14 0.08 0.15 8 1 -0.06 0.40 -0.03 0.16 -0.22 0.42 -0.15 0.10 -0.43 9 1 -0.03 -0.07 -0.07 0.01 0.00 0.01 0.01 0.02 0.02 10 1 0.01 0.00 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.02 11 1 -0.01 0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.02 12 1 0.03 0.07 -0.07 0.01 0.00 -0.01 -0.01 -0.02 0.02 13 6 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 0.01 0.02 14 1 -0.04 0.30 -0.04 0.43 0.00 0.03 0.47 -0.09 0.05 15 1 -0.31 -0.09 -0.36 -0.22 -0.10 0.04 -0.14 -0.08 0.15 16 1 0.06 -0.40 -0.03 0.16 -0.22 -0.42 0.15 -0.10 -0.43 31 32 33 B A B Frequencies -- 1529.1691 1569.3016 3013.0956 Red. masses -- 1.3619 4.5204 1.0494 Frc consts -- 1.8763 6.5591 5.6135 IR Inten -- 15.9658 2.4871 69.5997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.09 -0.01 -0.08 0.08 0.00 0.00 0.00 2 6 0.00 0.03 -0.07 0.04 0.37 -0.10 0.00 0.00 0.00 3 6 0.00 0.03 0.07 -0.04 -0.37 -0.10 0.00 0.00 0.00 4 6 0.00 -0.04 -0.09 0.01 0.08 0.08 0.00 0.00 0.00 5 6 0.03 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.04 0.00 6 1 -0.17 0.30 0.06 0.04 -0.08 -0.02 0.01 -0.04 0.22 7 1 -0.21 -0.04 0.35 -0.02 -0.02 -0.07 -0.29 0.56 -0.10 8 1 -0.01 -0.33 -0.13 0.01 0.00 0.05 0.21 0.00 -0.07 9 1 0.07 0.14 0.14 0.03 -0.24 -0.03 0.00 0.00 0.00 10 1 -0.03 -0.14 -0.07 0.15 0.18 0.46 0.00 -0.01 0.01 11 1 -0.03 -0.14 0.07 -0.15 -0.18 0.46 0.00 -0.01 -0.01 12 1 0.07 0.14 -0.14 -0.03 0.24 -0.03 0.00 0.00 0.00 13 6 0.03 0.02 0.00 0.01 0.00 -0.01 0.01 -0.04 0.00 14 1 -0.17 0.30 -0.06 -0.04 0.08 -0.02 0.01 -0.04 -0.22 15 1 -0.21 -0.04 -0.35 0.02 0.02 -0.07 -0.29 0.56 0.10 16 1 -0.01 -0.33 0.13 -0.01 0.00 0.05 0.21 0.00 0.07 34 35 36 A A B Frequencies -- 3013.1832 3082.0765 3082.1153 Red. masses -- 1.0494 1.0847 1.0848 Frc consts -- 5.6136 6.0707 6.0712 IR Inten -- 4.2662 18.5073 21.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 -0.04 0.02 -0.04 -0.04 0.02 -0.04 6 1 0.01 -0.04 0.22 0.01 -0.08 0.54 0.01 -0.08 0.54 7 1 -0.29 0.56 -0.10 0.13 -0.26 0.03 0.13 -0.26 0.04 8 1 0.21 0.00 -0.07 0.32 0.03 -0.13 0.32 0.03 -0.13 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.04 0.00 0.04 -0.02 -0.04 -0.04 0.02 0.04 14 1 -0.01 0.04 0.22 -0.01 0.08 0.54 0.01 -0.08 -0.54 15 1 0.29 -0.56 -0.10 -0.13 0.26 0.03 0.13 -0.26 -0.04 16 1 -0.21 0.00 -0.07 -0.32 -0.03 -0.13 0.32 0.03 0.13 37 38 39 A B B Frequencies -- 3118.5170 3118.6371 3140.1613 Red. masses -- 1.1021 1.1020 1.0839 Frc consts -- 6.3152 6.3148 6.2972 IR Inten -- 14.7781 22.2054 32.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.05 -0.05 0.00 0.05 0.00 0.00 0.00 6 1 -0.02 0.06 -0.39 -0.02 0.06 -0.38 0.00 0.00 0.00 7 1 0.02 -0.05 0.02 0.02 -0.05 0.02 0.00 0.00 0.00 8 1 0.54 0.03 -0.20 0.54 0.03 -0.20 -0.02 0.00 0.00 9 1 -0.08 -0.02 0.03 -0.08 -0.01 0.03 0.04 0.01 -0.02 10 1 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.21 -0.42 0.53 11 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.21 -0.42 -0.53 12 1 0.08 0.02 0.03 -0.08 -0.01 -0.03 0.04 0.01 0.02 13 6 0.05 0.00 0.05 -0.05 0.00 -0.05 0.00 0.00 0.00 14 1 0.02 -0.06 -0.39 -0.02 0.06 0.38 0.00 0.00 0.00 15 1 -0.02 0.05 0.02 0.02 -0.05 -0.02 0.00 0.00 0.00 16 1 -0.54 -0.03 -0.20 0.54 0.03 0.20 -0.02 0.00 0.00 40 41 42 A B A Frequencies -- 3161.2626 3184.6874 3186.1088 Red. masses -- 1.1011 1.0880 1.0886 Frc consts -- 6.4831 6.5014 6.5111 IR Inten -- 47.9553 24.3709 0.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.02 2 6 0.02 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.05 -0.01 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.01 -0.05 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 0.02 0.00 -0.01 0.07 0.00 -0.02 0.06 0.00 -0.02 9 1 0.02 0.00 -0.01 0.63 0.13 -0.27 0.63 0.13 -0.27 10 1 0.21 0.42 -0.52 0.01 0.03 -0.03 0.00 -0.01 0.01 11 1 -0.21 -0.42 -0.52 0.01 0.03 0.03 0.00 0.01 0.01 12 1 -0.02 0.00 -0.01 0.63 0.13 0.27 -0.63 -0.13 -0.27 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 -0.05 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 16 1 -0.02 0.00 -0.01 0.07 0.00 0.02 -0.06 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 285.815789 777.617288 992.256073 X 0.239389 0.000000 0.970924 Y 0.970924 0.000000 -0.239389 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30304 0.11138 0.08729 Rotational constants (GHZ): 6.31435 2.32086 1.81883 1 imaginary frequencies ignored. Zero-point vibrational energy 367537.0 (Joules/Mol) 87.84345 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.86 109.55 304.75 325.55 502.57 (Kelvin) 562.04 756.19 943.44 963.52 1156.52 1286.65 1288.82 1346.39 1410.66 1484.73 1494.38 1566.92 1626.09 1656.22 1723.79 1833.45 1933.30 2042.08 2045.56 2052.24 2129.62 2181.75 2186.68 2186.97 2200.13 2257.87 4335.17 4335.29 4434.42 4434.47 4486.84 4487.02 4517.99 4548.35 4582.05 4584.09 Zero-point correction= 0.139987 (Hartree/Particle) Thermal correction to Energy= 0.147089 Thermal correction to Enthalpy= 0.148033 Thermal correction to Gibbs Free Energy= 0.109374 Sum of electronic and zero-point Energies= -234.416214 Sum of electronic and thermal Energies= -234.409112 Sum of electronic and thermal Enthalpies= -234.408168 Sum of electronic and thermal Free Energies= -234.446827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.764 81.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.514 Vibrational 90.522 18.803 16.723 Vibration 1 0.599 1.967 4.074 Vibration 2 0.599 1.965 3.988 Vibration 3 0.643 1.823 2.028 Vibration 4 0.650 1.801 1.908 Vibration 5 0.727 1.577 1.169 Vibration 6 0.758 1.490 0.998 Vibration 7 0.881 1.193 0.597 Q Log10(Q) Ln(Q) Total Bot 0.491767D-50 -50.308240 -115.839004 Total V=0 0.120609D+15 14.081380 32.423575 Vib (Bot) 0.200174D-62 -62.698592 -144.368843 Vib (Bot) 1 0.282877D+01 0.451598 1.039843 Vib (Bot) 2 0.270640D+01 0.432392 0.995620 Vib (Bot) 3 0.937016D+00 -0.028253 -0.065055 Vib (Bot) 4 0.871882D+00 -0.059542 -0.137101 Vib (Bot) 5 0.528426D+00 -0.277016 -0.637852 Vib (Bot) 6 0.459378D+00 -0.337829 -0.777881 Vib (Bot) 7 0.305542D+00 -0.514929 -1.185668 Vib (V=0) 0.490940D+02 1.691028 3.893736 Vib (V=0) 1 0.337262D+01 0.527968 1.215690 Vib (V=0) 2 0.325220D+01 0.512177 1.179332 Vib (V=0) 3 0.156207D+01 0.193701 0.446014 Vib (V=0) 4 0.150508D+01 0.177559 0.408844 Vib (V=0) 5 0.122748D+01 0.089016 0.204967 Vib (V=0) 6 0.117899D+01 0.071510 0.164659 Vib (V=0) 7 0.108597D+01 0.035816 0.082470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.840532D+05 4.924554 11.339205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002563 -0.000010318 0.000002121 2 6 0.000004650 0.000009513 0.000011600 3 6 -0.000008819 -0.000012324 0.000004126 4 6 -0.000004144 0.000009252 0.000003841 5 6 0.000003823 0.000002090 -0.000003868 6 1 -0.000001798 0.000000427 -0.000000548 7 1 -0.000000982 -0.000000794 0.000001337 8 1 0.000002419 0.000002067 0.000000167 9 1 0.000000127 -0.000000626 -0.000004070 10 1 0.000002753 0.000000076 -0.000002709 11 1 -0.000001092 0.000001044 -0.000003555 12 1 0.000001794 0.000001921 -0.000003173 13 6 -0.000001295 -0.000000386 -0.000005668 14 1 0.000001869 -0.000000380 0.000000280 15 1 0.000000145 0.000000230 0.000001818 16 1 -0.000002013 -0.000001793 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012324 RMS 0.000004317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013348 RMS 0.000004033 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18183 0.00033 0.00042 0.01345 0.01774 Eigenvalues --- 0.02043 0.02253 0.04829 0.05794 0.05820 Eigenvalues --- 0.05981 0.05991 0.07617 0.10329 0.10659 Eigenvalues --- 0.11245 0.11245 0.12294 0.12353 0.13016 Eigenvalues --- 0.13115 0.14221 0.14722 0.17906 0.18213 Eigenvalues --- 0.22672 0.22874 0.30248 0.30360 0.32614 Eigenvalues --- 0.32666 0.33792 0.33802 0.34573 0.34586 Eigenvalues --- 0.35090 0.35381 0.35882 0.35937 0.40399 Eigenvalues --- 0.52462 0.54567 Eigenvectors required to have negative eigenvalues: A4 A7 D16 D1 D18 1 -0.39701 -0.39701 0.29179 0.29179 0.23215 D2 A5 A9 D15 D3 1 0.23215 0.20338 0.20338 0.20097 0.20097 Angle between quadratic step and forces= 57.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70512 0.00001 0.00000 0.00001 0.00001 2.70513 R2 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R3 2.85272 0.00000 0.00000 0.00002 0.00002 2.85274 R4 2.59661 -0.00001 0.00000 0.00001 0.00001 2.59662 R5 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06108 R6 2.70512 0.00001 0.00000 0.00001 0.00001 2.70513 R7 2.06108 0.00000 0.00000 -0.00001 -0.00001 2.06108 R8 2.85272 0.00000 0.00000 0.00002 0.00002 2.85274 R9 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08163 R12 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R13 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R14 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08163 R15 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A1 2.02971 0.00000 0.00000 0.00003 0.00003 2.02974 A2 2.17147 0.00001 0.00000 0.00005 0.00005 2.17151 A3 1.99451 -0.00001 0.00000 -0.00004 -0.00004 1.99447 A4 1.82995 -0.00001 0.00000 -0.00003 -0.00003 1.82992 A5 2.19426 0.00000 0.00000 -0.00002 -0.00002 2.19424 A6 2.25281 0.00001 0.00000 0.00005 0.00005 2.25287 A7 1.82995 -0.00001 0.00000 -0.00003 -0.00003 1.82992 A8 2.25281 0.00001 0.00000 0.00005 0.00005 2.25287 A9 2.19426 0.00000 0.00000 -0.00002 -0.00002 2.19424 A10 2.17147 0.00001 0.00000 0.00005 0.00005 2.17151 A11 2.02971 0.00000 0.00000 0.00003 0.00003 2.02974 A12 1.99451 -0.00001 0.00000 -0.00004 -0.00004 1.99447 A13 1.93860 0.00000 0.00000 -0.00003 -0.00003 1.93857 A14 1.93726 0.00000 0.00000 0.00000 0.00000 1.93727 A15 1.95892 0.00000 0.00000 0.00002 0.00002 1.95894 A16 1.85896 0.00000 0.00000 0.00002 0.00002 1.85898 A17 1.88514 0.00000 0.00000 0.00000 0.00000 1.88514 A18 1.88087 0.00000 0.00000 -0.00002 -0.00002 1.88085 A19 1.93860 0.00000 0.00000 -0.00003 -0.00003 1.93857 A20 1.93726 0.00000 0.00000 0.00000 0.00000 1.93727 A21 1.95892 0.00000 0.00000 0.00002 0.00002 1.95894 A22 1.85896 0.00000 0.00000 0.00002 0.00002 1.85898 A23 1.88514 0.00000 0.00000 0.00000 0.00000 1.88514 A24 1.88087 0.00000 0.00000 -0.00002 -0.00002 1.88085 D1 1.08683 0.00000 0.00000 -0.00012 -0.00012 1.08671 D2 -2.16504 0.00000 0.00000 -0.00008 -0.00008 -2.16513 D3 -2.51842 0.00000 0.00000 -0.00002 -0.00002 -2.51845 D4 0.51288 0.00000 0.00000 0.00002 0.00002 0.51290 D5 2.69380 0.00000 0.00000 -0.00008 -0.00008 2.69372 D6 -1.52463 0.00000 0.00000 -0.00007 -0.00007 -1.52470 D7 0.58137 0.00000 0.00000 -0.00007 -0.00007 0.58129 D8 -0.90323 0.00000 0.00000 0.00003 0.00003 -0.90320 D9 1.16153 0.00000 0.00000 0.00004 0.00004 1.16157 D10 -3.01566 0.00000 0.00000 0.00004 0.00004 -3.01562 D11 0.34214 0.00001 0.00000 0.00012 0.00012 0.34226 D12 -2.68410 0.00000 0.00000 0.00009 0.00009 -2.68401 D13 -2.68410 0.00000 0.00000 0.00009 0.00009 -2.68401 D14 0.57285 0.00000 0.00000 0.00006 0.00006 0.57291 D15 -2.51842 0.00000 0.00000 -0.00002 -0.00002 -2.51845 D16 1.08683 0.00000 0.00000 -0.00012 -0.00012 1.08671 D17 0.51288 0.00000 0.00000 0.00002 0.00002 0.51290 D18 -2.16504 0.00000 0.00000 -0.00008 -0.00008 -2.16513 D19 2.69380 0.00000 0.00000 -0.00008 -0.00008 2.69372 D20 -1.52463 0.00000 0.00000 -0.00007 -0.00007 -1.52470 D21 0.58137 0.00000 0.00000 -0.00007 -0.00007 0.58129 D22 -0.90323 0.00000 0.00000 0.00003 0.00003 -0.90320 D23 1.16153 0.00000 0.00000 0.00004 0.00004 1.16157 D24 -3.01566 0.00000 0.00000 0.00004 0.00004 -3.01562 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.203371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4315 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5096 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3741 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0907 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4315 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0907 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5096 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0858 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,7) 1.1016 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R14 R(13,15) 1.1016 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.2937 -DE/DX = 0.0 ! ! A2 A(2,1,13) 124.4159 -DE/DX = 0.0 ! ! A3 A(12,1,13) 114.277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.8485 -DE/DX = 0.0 ! ! A5 A(1,2,11) 125.722 -DE/DX = 0.0 ! ! A6 A(3,2,11) 129.0767 -DE/DX = 0.0 ! ! A7 A(2,3,4) 104.8485 -DE/DX = 0.0 ! ! A8 A(2,3,10) 129.0767 -DE/DX = 0.0 ! ! A9 A(4,3,10) 125.722 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.4159 -DE/DX = 0.0 ! ! A11 A(3,4,9) 116.2937 -DE/DX = 0.0 ! ! A12 A(5,4,9) 114.277 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.0737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 110.9969 -DE/DX = 0.0 ! ! A15 A(4,5,8) 112.2381 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.5106 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.0107 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7658 -DE/DX = 0.0 ! ! A19 A(1,13,14) 111.0737 -DE/DX = 0.0 ! ! A20 A(1,13,15) 110.9969 -DE/DX = 0.0 ! ! A21 A(1,13,16) 112.2381 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.5106 -DE/DX = 0.0 ! ! A23 A(14,13,16) 108.0107 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.7658 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 62.271 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) -124.0479 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -144.295 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 29.3861 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 154.3431 -DE/DX = 0.0 ! ! D6 D(2,1,13,15) -87.355 -DE/DX = 0.0 ! ! D7 D(2,1,13,16) 33.3099 -DE/DX = 0.0 ! ! D8 D(12,1,13,14) -51.7514 -DE/DX = 0.0 ! ! D9 D(12,1,13,15) 66.5505 -DE/DX = 0.0 ! ! D10 D(12,1,13,16) -172.7846 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 19.603 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -153.7874 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) -153.7874 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 32.8221 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -144.295 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 62.271 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) 29.3861 -DE/DX = 0.0 ! ! D18 D(10,3,4,9) -124.0479 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 154.3431 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -87.355 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 33.3099 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -51.7514 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 66.5505 -DE/DX = 0.0 ! ! 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