Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81912/Gau-9983.inp" -scrdir="/home/scan-user-1/run/81912/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5534374.cx1b/rwf ---------------------------------------------------------------- # freq=modredundant b3lyp/6-31g(d) geom=connectivity opt=noeigen ---------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=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//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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; ---------------------------- chair higher level frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.94966 -1.21926 0.2545 H -0.81322 -1.30017 1.33146 H -1.31048 -2.14615 -0.19103 C -1.43148 -0.00104 -0.26011 H -1.82314 -0.00155 -1.27788 C -0.95149 1.21811 0.25383 H -1.31318 2.14424 -0.19259 H -0.81531 1.3003 1.33071 C 0.95132 -1.21815 -0.25453 H 0.81473 -1.29908 -1.33147 H 1.313 -2.14478 0.19086 C 1.43144 0.00074 0.26013 H 1.82329 0.00078 1.27781 C 0.94983 1.21933 -0.25381 H 1.31044 2.14581 0.19283 H 0.81411 1.30223 -1.33071 Add virtual bond connecting atoms C9 and C1 Dist= 3.72D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.72D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0899 estimate D2E/DX2 ! ! R3 R(1,4) 1.4075 estimate D2E/DX2 ! ! R4 R(1,9) 1.968 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0905 estimate D2E/DX2 ! ! R6 R(4,6) 1.4074 estimate D2E/DX2 ! ! R7 R(6,7) 1.0899 estimate D2E/DX2 ! ! R8 R(6,8) 1.0886 estimate D2E/DX2 ! ! R9 R(6,14) 1.9679 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0886 estimate D2E/DX2 ! ! R11 R(9,11) 1.0899 estimate D2E/DX2 ! ! R12 R(9,12) 1.4075 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.4075 estimate D2E/DX2 ! ! R15 R(14,15) 1.0899 estimate D2E/DX2 ! ! R16 R(14,16) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.5014 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.9665 estimate D2E/DX2 ! ! A3 A(2,1,9) 97.7507 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.2492 estimate D2E/DX2 ! ! A5 A(3,1,9) 102.3888 estimate D2E/DX2 ! ! A6 A(4,1,9) 103.6279 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.6303 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.9658 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.6257 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.2508 estimate D2E/DX2 ! ! A11 A(4,6,8) 117.9898 estimate D2E/DX2 ! ! A12 A(4,6,14) 103.6411 estimate D2E/DX2 ! ! A13 A(7,6,8) 112.4927 estimate D2E/DX2 ! ! A14 A(7,6,14) 102.3828 estimate D2E/DX2 ! ! A15 A(8,6,14) 97.7164 estimate D2E/DX2 ! ! A16 A(1,9,10) 97.7377 estimate D2E/DX2 ! ! A17 A(1,9,11) 102.3791 estimate D2E/DX2 ! ! A18 A(1,9,12) 103.6163 estimate D2E/DX2 ! ! A19 A(10,9,11) 112.5021 estimate D2E/DX2 ! ! A20 A(10,9,12) 117.9646 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.2719 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.635 estimate D2E/DX2 ! ! A23 A(9,12,14) 119.9687 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.6242 estimate D2E/DX2 ! ! A25 A(6,14,12) 103.6431 estimate D2E/DX2 ! ! A26 A(6,14,15) 102.3855 estimate D2E/DX2 ! ! A27 A(6,14,16) 97.746 estimate D2E/DX2 ! ! A28 A(12,14,15) 118.237 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.0224 estimate D2E/DX2 ! ! A30 A(15,14,16) 112.452 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -163.6393 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 41.4099 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -22.6363 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.5871 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 89.7513 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -65.1995 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 171.3952 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 56.2286 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -67.2838 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 56.223 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -58.9435 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 177.544 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -67.2734 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 177.5601 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 54.0476 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 177.5484 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -41.4274 estimate D2E/DX2 ! ! D18 D(1,4,6,14) 65.1584 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 22.5965 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 163.6207 estimate D2E/DX2 ! ! D21 D(5,4,6,14) -89.7935 estimate D2E/DX2 ! ! D22 D(4,6,14,12) -53.9646 estimate D2E/DX2 ! ! D23 D(4,6,14,15) -177.4524 estimate D2E/DX2 ! ! D24 D(4,6,14,16) 67.4298 estimate D2E/DX2 ! ! D25 D(7,6,14,12) -177.4657 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 59.0465 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.0713 estimate D2E/DX2 ! ! D28 D(8,6,14,12) 67.3833 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.1045 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -171.2223 estimate D2E/DX2 ! ! D31 D(1,9,12,13) 89.7684 estimate D2E/DX2 ! ! D32 D(1,9,12,14) -65.1969 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -163.646 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 41.3887 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -22.6104 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -177.5758 estimate D2E/DX2 ! ! D37 D(9,12,14,6) 65.163 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 177.551 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -41.4733 estimate D2E/DX2 ! ! D40 D(13,12,14,6) -89.805 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 22.583 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 163.5587 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949662 -1.219259 0.254496 2 1 0 -0.813221 -1.300170 1.331456 3 1 0 -1.310479 -2.146150 -0.191026 4 6 0 -1.431479 -0.001035 -0.260112 5 1 0 -1.823144 -0.001547 -1.277875 6 6 0 -0.951491 1.218107 0.253828 7 1 0 -1.313175 2.144236 -0.192590 8 1 0 -0.815307 1.300298 1.330706 9 6 0 0.951321 -1.218148 -0.254527 10 1 0 0.814725 -1.299080 -1.331467 11 1 0 1.313000 -2.144777 0.190857 12 6 0 1.431443 0.000737 0.260125 13 1 0 1.823294 0.000784 1.277810 14 6 0 0.949827 1.219326 -0.253808 15 1 0 1.310442 2.145810 0.192827 16 1 0 0.814111 1.302227 -1.330708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089865 1.811325 0.000000 4 C 1.407494 2.145480 2.149635 0.000000 5 H 2.143351 3.084635 2.458330 1.090524 0.000000 6 C 2.437367 2.742648 3.412476 1.407420 2.143233 7 H 3.412496 3.799553 4.290387 2.149591 2.458108 8 H 2.743072 2.600469 3.799851 2.145655 3.084677 9 C 1.967954 2.373958 2.445600 2.675655 3.197658 10 H 2.373755 3.121117 2.556291 2.806805 2.940207 11 H 2.445460 2.556393 2.651128 3.511576 4.072592 12 C 2.675459 2.806889 3.511523 2.909806 3.599692 13 H 3.197649 2.940505 4.072756 3.599827 4.452869 14 C 3.132591 3.459662 4.054547 2.675806 3.198220 15 H 4.054080 4.204902 5.043559 3.511727 4.073508 16 H 3.461453 4.062979 4.207619 2.808441 2.942402 6 7 8 9 10 6 C 0.000000 7 H 1.089871 0.000000 8 H 1.088562 1.811225 0.000000 9 C 3.132803 4.054307 3.460709 0.000000 10 H 3.459611 4.204929 4.062134 1.088581 0.000000 11 H 4.054735 5.043754 4.206838 1.089872 1.811340 12 C 2.675893 3.511761 2.807648 1.407503 2.145467 13 H 3.198413 4.073561 2.941726 2.143406 3.084669 14 C 1.967919 2.445482 2.373381 2.437475 2.742621 15 H 2.445546 2.651776 2.555087 3.412522 3.799536 16 H 2.373854 2.555316 3.120598 2.743954 2.601307 11 12 13 14 15 11 H 0.000000 12 C 2.149897 0.000000 13 H 2.458719 1.090518 0.000000 14 C 3.412742 1.407494 2.143279 0.000000 15 H 4.290588 2.149537 2.457914 1.089908 0.000000 16 H 3.800775 2.146095 3.084894 1.088579 1.810838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949664 -1.219258 -0.254496 2 1 0 0.813223 -1.300169 -1.331456 3 1 0 1.310482 -2.146148 0.191026 4 6 0 1.431479 -0.001033 0.260112 5 1 0 1.823144 -0.001544 1.277875 6 6 0 0.951489 1.218108 -0.253828 7 1 0 1.313172 2.144238 0.192590 8 1 0 0.815305 1.300299 -1.330706 9 6 0 -0.951319 -1.218149 0.254527 10 1 0 -0.814723 -1.299081 1.331467 11 1 0 -1.312997 -2.144779 -0.190857 12 6 0 -1.431443 0.000735 -0.260125 13 1 0 -1.823294 0.000782 -1.277810 14 6 0 -0.949829 1.219325 0.253808 15 1 0 -1.310445 2.145808 -0.192827 16 1 0 -0.814113 1.302226 1.330708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143108 4.0701263 2.4587665 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6148697581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19627039. 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) = -234.556982826 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16939 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74816 -0.69941 -0.62960 Alpha occ. eigenvalues -- -0.55619 -0.54152 -0.46972 -0.44894 -0.43223 Alpha occ. eigenvalues -- -0.40029 -0.37178 -0.36418 -0.35735 -0.34743 Alpha occ. eigenvalues -- -0.33447 -0.26408 -0.19353 Alpha virt. eigenvalues -- -0.01118 0.06342 0.10944 0.11175 0.13033 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15433 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19792 0.19912 0.22336 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35288 0.50256 0.51136 0.51633 Alpha virt. eigenvalues -- 0.52398 0.57504 0.57615 0.60943 0.62541 Alpha virt. eigenvalues -- 0.63433 0.64907 0.66888 0.74330 0.74747 Alpha virt. eigenvalues -- 0.79549 0.80640 0.81032 0.83901 0.85959 Alpha virt. eigenvalues -- 0.86124 0.87829 0.90603 0.93798 0.94168 Alpha virt. eigenvalues -- 0.94225 0.96055 0.97655 1.04815 1.16484 Alpha virt. eigenvalues -- 1.17994 1.22308 1.24447 1.37533 1.39598 Alpha virt. eigenvalues -- 1.40534 1.52922 1.56353 1.58499 1.71505 Alpha virt. eigenvalues -- 1.73401 1.74566 1.80031 1.80881 1.89204 Alpha virt. eigenvalues -- 1.95333 2.01539 2.03993 2.08501 2.08579 Alpha virt. eigenvalues -- 2.09169 2.24229 2.24526 2.26405 2.27464 Alpha virt. eigenvalues -- 2.28691 2.29599 2.30985 2.47313 2.51654 Alpha virt. eigenvalues -- 2.58620 2.59400 2.76190 2.79160 2.81336 Alpha virt. eigenvalues -- 2.84727 4.14461 4.25303 4.26646 4.42161 Alpha virt. eigenvalues -- 4.42269 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092145 0.375386 0.359559 0.552877 -0.053277 -0.047613 2 H 0.375386 0.575605 -0.041719 -0.033096 0.005620 -0.008049 3 H 0.359559 -0.041719 0.577350 -0.028093 -0.007271 0.005478 4 C 0.552877 -0.033096 -0.028093 4.831364 0.377854 0.552909 5 H -0.053277 0.005620 -0.007271 0.377854 0.616955 -0.053278 6 C -0.047613 -0.008049 0.005478 0.552909 -0.053278 5.092029 7 H 0.005478 -0.000121 -0.000204 -0.028099 -0.007278 0.359571 8 H -0.008047 0.004804 -0.000122 -0.033073 0.005619 0.375400 9 C 0.148727 -0.023392 -0.009384 -0.040018 -0.001124 -0.021643 10 H -0.023398 0.002410 -0.002087 -0.007657 0.001527 -0.000149 11 H -0.009387 -0.002086 -0.000788 0.002170 -0.000048 0.000564 12 C -0.040035 -0.007657 0.002170 -0.055241 -0.000547 -0.040034 13 H -0.001125 0.001526 -0.000048 -0.000546 0.000027 -0.001111 14 C -0.021656 -0.000148 0.000564 -0.040040 -0.001112 0.148737 15 H 0.000565 -0.000044 -0.000002 0.002173 -0.000048 -0.009375 16 H -0.000148 0.000065 -0.000044 -0.007648 0.001518 -0.023387 7 8 9 10 11 12 1 C 0.005478 -0.008047 0.148727 -0.023398 -0.009387 -0.040035 2 H -0.000121 0.004804 -0.023392 0.002410 -0.002086 -0.007657 3 H -0.000204 -0.000122 -0.009384 -0.002087 -0.000788 0.002170 4 C -0.028099 -0.033073 -0.040018 -0.007657 0.002170 -0.055241 5 H -0.007278 0.005619 -0.001124 0.001527 -0.000048 -0.000547 6 C 0.359571 0.375400 -0.021643 -0.000149 0.000564 -0.040034 7 H 0.577385 -0.041737 0.000564 -0.000044 -0.000002 0.002172 8 H -0.041737 0.575590 -0.000149 0.000066 -0.000044 -0.007655 9 C 0.000564 -0.000149 5.092031 0.375387 0.359565 0.552885 10 H -0.000044 0.000066 0.375387 0.575606 -0.041721 -0.033101 11 H -0.000002 -0.000044 0.359565 -0.041721 0.577320 -0.028083 12 C 0.002172 -0.007655 0.552885 -0.033101 -0.028083 4.831394 13 H -0.000048 0.001520 -0.053276 0.005620 -0.007265 0.377856 14 C -0.009381 -0.023406 -0.047617 -0.008041 0.005475 0.552883 15 H -0.000782 -0.002098 0.005477 -0.000122 -0.000204 -0.028097 16 H -0.002095 0.002409 -0.008037 0.004796 -0.000121 -0.033035 13 14 15 16 1 C -0.001125 -0.021656 0.000565 -0.000148 2 H 0.001526 -0.000148 -0.000044 0.000065 3 H -0.000048 0.000564 -0.000002 -0.000044 4 C -0.000546 -0.040040 0.002173 -0.007648 5 H 0.000027 -0.001112 -0.000048 0.001518 6 C -0.001111 0.148737 -0.009375 -0.023387 7 H -0.000048 -0.009381 -0.000782 -0.002095 8 H 0.001520 -0.023406 -0.002098 0.002409 9 C -0.053276 -0.047617 0.005477 -0.008037 10 H 0.005620 -0.008041 -0.000122 0.004796 11 H -0.007265 0.005475 -0.000204 -0.000121 12 C 0.377856 0.552883 -0.028097 -0.033035 13 H 0.616919 -0.053266 -0.007282 0.005614 14 C -0.053266 5.092160 0.359548 0.375401 15 H -0.007282 0.359548 0.577481 -0.041785 16 H 0.005614 0.375401 -0.041785 0.575579 Mulliken charges: 1 1 C -0.330050 2 H 0.150894 3 H 0.144638 4 C -0.045836 5 H 0.114864 6 C -0.330047 7 H 0.144622 8 H 0.150921 9 C -0.329996 10 H 0.150909 11 H 0.144655 12 C -0.045873 13 H 0.114887 14 C -0.330102 15 H 0.144594 16 H 0.150919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034517 4 C 0.069028 6 C -0.034503 9 C -0.034432 12 C 0.069014 14 C -0.034589 Electronic spatial extent (au): = 571.1408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5117 ZZ= -36.3843 XY= 0.0047 XZ= 1.6711 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2993 YY= 2.5859 ZZ= 1.7133 XY= 0.0047 XZ= 1.6711 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0060 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0030 XXZ= -0.0001 XZZ= -0.0007 YZZ= 0.0048 YYZ= 0.0030 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0894 YYYY= -319.8691 ZZZZ= -91.2856 XXXY= 0.0304 XXXZ= 10.2092 YYYX= 0.0126 YYYZ= 0.0006 ZZZX= 1.4153 ZZZY= 0.0019 XXYY= -111.4286 XXZZ= -73.1231 YYZZ= -70.6256 XXYZ= -0.0001 YYXZ= 3.3149 ZZXY= -0.0021 N-N= 2.306148697581D+02 E-N=-1.003364738640D+03 KE= 2.321954808967D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009877 0.000003989 0.000005403 2 1 -0.000000362 -0.000004461 -0.000003521 3 1 0.000008740 -0.000007720 -0.000001171 4 6 0.000009612 -0.000035216 -0.000048195 5 1 -0.000010530 -0.000005951 0.000000137 6 6 0.000056776 0.000070515 0.000023771 7 1 -0.000002838 0.000001012 0.000000487 8 1 -0.000028898 -0.000026584 0.000013289 9 6 -0.000054899 0.000027636 -0.000011403 10 1 0.000014735 -0.000007705 0.000003537 11 1 0.000013398 0.000015914 0.000007465 12 6 -0.000002836 -0.000017786 -0.000017055 13 1 -0.000003222 -0.000005948 0.000005123 14 6 0.000028731 0.000114669 0.000005078 15 1 -0.000009215 -0.000018252 0.000025994 16 1 -0.000009315 -0.000104112 -0.000008940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114669 RMS 0.000030982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057369 RMS 0.000014372 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071749 RMS(Int)= 0.00013836 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948472 -1.219203 0.254170 2 1 0 -0.811985 -1.300144 1.331122 3 1 0 -1.309028 -2.146149 -0.191448 4 6 0 -1.430852 -0.001083 -0.260216 5 1 0 -1.822564 -0.001660 -1.277961 6 6 0 -0.951380 1.218163 0.253900 7 1 0 -1.313366 2.144236 -0.192388 8 1 0 -0.815142 1.300323 1.330774 9 6 0 0.950131 -1.218093 -0.254201 10 1 0 0.813489 -1.299056 -1.331133 11 1 0 1.311549 -2.144778 0.191279 12 6 0 1.430816 0.000688 0.260229 13 1 0 1.822715 0.000671 1.277896 14 6 0 0.949715 1.219381 -0.253880 15 1 0 1.310633 2.145810 0.192625 16 1 0 0.813946 1.302252 -1.330776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089865 1.811352 0.000000 4 C 1.407516 2.145441 2.149623 0.000000 5 H 2.143333 3.084583 2.458265 1.090524 0.000000 6 C 2.437367 2.742573 3.412454 1.407398 2.143252 7 H 3.412518 3.799503 4.290387 2.149604 2.458174 8 H 2.743148 2.600469 3.799902 2.145695 3.084729 9 C 1.965486 2.371715 2.443159 2.673991 3.196191 10 H 2.371512 3.119257 2.553728 2.805113 2.938510 11 H 2.443018 2.553829 2.648378 3.509991 4.071153 12 C 2.673796 2.805197 3.509939 2.908610 3.598683 13 H 3.196182 2.938808 4.071317 3.598818 4.452019 14 C 3.131761 3.458877 4.053716 2.675196 3.197690 15 H 4.053475 4.204317 5.042921 3.511404 4.073227 16 H 3.460622 4.062243 4.206727 2.807828 2.941796 6 7 8 9 10 6 C 0.000000 7 H 1.089871 0.000000 8 H 1.088562 1.811198 0.000000 9 C 3.131972 4.053702 3.459878 0.000000 10 H 3.458826 4.204344 4.061398 1.088581 0.000000 11 H 4.053903 5.043116 4.205946 1.089872 1.811367 12 C 2.675283 3.511438 2.807035 1.407525 2.145428 13 H 3.197883 4.073280 2.941119 2.143388 3.084617 14 C 1.967741 2.445542 2.373268 2.437475 2.742546 15 H 2.445605 2.652095 2.555220 3.412545 3.799486 16 H 2.373740 2.555449 3.120541 2.744029 2.601308 11 12 13 14 15 11 H 0.000000 12 C 2.149885 0.000000 13 H 2.458653 1.090518 0.000000 14 C 3.412720 1.407473 2.143297 0.000000 15 H 4.290588 2.149549 2.457980 1.089908 0.000000 16 H 3.800825 2.146135 3.084947 1.088579 1.810812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948393 -1.219239 -0.254358 2 1 0 0.811691 -1.300177 -1.331283 3 1 0 1.309015 -2.146193 0.191189 4 6 0 1.430903 -0.001130 0.259934 5 1 0 1.822817 -0.001716 1.277601 6 6 0 0.951358 1.218127 -0.254088 7 1 0 1.313454 2.144192 0.192128 8 1 0 0.814909 1.300290 -1.330935 9 6 0 -0.950109 -1.218085 0.254389 10 1 0 -0.813256 -1.299050 1.331294 11 1 0 -1.311637 -2.144761 -0.191020 12 6 0 -1.430868 0.000708 -0.259946 13 1 0 -1.822967 0.000700 -1.277536 14 6 0 -0.949637 1.219390 0.254068 15 1 0 -1.310621 2.145827 -0.192366 16 1 0 -0.813652 1.302257 1.330937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143984 4.0740813 2.4601832 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6583584948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000084 0.000012 Ang= -0.01 deg. 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 canonical form, NReq=19627039. 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) = -234.556982534 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137678 -0.000094459 0.000067494 2 1 -0.000094365 -0.000021031 0.000016939 3 1 -0.000038412 -0.000007385 0.000025906 4 6 -0.000150164 0.000154587 -0.000054154 5 1 -0.000007254 0.000002849 0.000000807 6 6 -0.000072580 -0.000009145 -0.000000205 7 1 0.000003602 -0.000000570 -0.000009732 8 1 -0.000022504 -0.000029376 0.000009533 9 6 -0.000202554 -0.000071066 -0.000073433 10 1 0.000108817 -0.000024158 -0.000016968 11 1 0.000060577 0.000016289 -0.000019621 12 6 0.000156704 0.000172302 -0.000011091 13 1 -0.000006510 0.000002861 0.000004442 14 6 0.000158399 0.000035078 0.000029038 15 1 -0.000015646 -0.000019848 0.000036219 16 1 -0.000015788 -0.000106930 -0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202554 RMS 0.000074217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154648 RMS 0.000040158 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071756 RMS(Int)= 0.00013833 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949550 -1.219314 0.254568 2 1 0 -0.813055 -1.300195 1.331524 3 1 0 -1.310670 -2.146150 -0.190824 4 6 0 -1.430852 -0.000986 -0.260216 5 1 0 -1.822564 -0.001434 -1.277961 6 6 0 -0.950301 1.218052 0.253503 7 1 0 -1.311724 2.144237 -0.193011 8 1 0 -0.814070 1.300274 1.330373 9 6 0 0.951209 -1.218204 -0.254599 10 1 0 0.814559 -1.299105 -1.331535 11 1 0 1.313191 -2.144777 0.190655 12 6 0 1.430816 0.000785 0.260229 13 1 0 1.822714 0.000897 1.277896 14 6 0 0.948637 1.219270 -0.253483 15 1 0 1.308991 2.145809 0.193248 16 1 0 0.812874 1.302201 -1.330375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088580 0.000000 3 H 1.089865 1.811298 0.000000 4 C 1.407472 2.145519 2.149648 0.000000 5 H 2.143369 3.084688 2.458396 1.090524 0.000000 6 C 2.437367 2.742724 3.412499 1.407441 2.143215 7 H 3.412473 3.799603 4.290387 2.149579 2.458043 8 H 2.742997 2.600469 3.799801 2.145616 3.084624 9 C 1.967776 2.373845 2.445659 2.675045 3.197127 10 H 2.373641 3.121059 2.556425 2.806191 2.939599 11 H 2.445519 2.556526 2.651447 3.511253 4.072311 12 C 2.674849 2.806275 3.511200 2.908610 3.598683 13 H 3.197118 2.939897 4.072474 3.598817 4.452018 14 C 3.131760 3.458830 4.053942 2.674142 3.196753 15 H 4.053248 4.204009 5.042920 3.510142 4.072069 16 H 3.460668 4.062243 4.207035 2.806750 2.940705 6 7 8 9 10 6 C 0.000000 7 H 1.089871 0.000000 8 H 1.088562 1.811251 0.000000 9 C 3.131972 4.053475 3.459924 0.000000 10 H 3.458780 4.204036 4.061398 1.088581 0.000000 11 H 4.054129 5.043115 4.206254 1.089872 1.811313 12 C 2.674229 3.510176 2.805957 1.407481 2.145506 13 H 3.196945 4.072122 2.940028 2.143424 3.084722 14 C 1.965452 2.443041 2.371138 2.437475 2.742696 15 H 2.443105 2.649027 2.552522 3.412500 3.799586 16 H 2.371610 2.552750 3.118738 2.743878 2.601307 11 12 13 14 15 11 H 0.000000 12 C 2.149910 0.000000 13 H 2.458785 1.090518 0.000000 14 C 3.412765 1.407516 2.143260 0.000000 15 H 4.290588 2.149524 2.457849 1.089908 0.000000 16 H 3.800724 2.146056 3.084841 1.088579 1.810865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949468 -1.219326 -0.254755 2 1 0 0.812759 -1.300202 -1.331684 3 1 0 1.310651 -2.146171 0.190565 4 6 0 1.430903 -0.001010 0.259934 5 1 0 1.822816 -0.001468 1.277602 6 6 0 0.950283 1.218041 -0.253690 7 1 0 1.311818 2.144216 0.192753 8 1 0 0.813842 1.300266 -1.330533 9 6 0 -0.951191 -1.218165 0.254787 10 1 0 -0.814331 -1.299070 1.331695 11 1 0 -1.313285 -2.144729 -0.190396 12 6 0 -1.430867 0.000836 -0.259947 13 1 0 -1.822966 0.000958 -1.277537 14 6 0 -0.948555 1.219308 0.253670 15 1 0 -1.308972 2.145857 -0.192990 16 1 0 -0.812578 1.302236 1.330535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143980 4.0740817 2.4601839 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6583640625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. 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 canonical form, NReq=19627039. 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) = -234.556982474 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139474 0.000083467 -0.000018487 2 1 0.000006034 -0.000001672 -0.000007305 3 1 0.000015171 -0.000006114 -0.000011414 4 6 -0.000149963 -0.000225173 -0.000054082 5 1 -0.000007273 -0.000014746 0.000000828 6 6 0.000204450 0.000169237 0.000085795 7 1 -0.000049994 0.000000645 0.000027557 8 1 -0.000123109 -0.000010172 0.000033774 9 6 0.000074408 0.000107229 0.000012551 10 1 0.000008361 -0.000004942 0.000007303 11 1 0.000006946 0.000017502 0.000017697 12 6 0.000156950 -0.000207448 -0.000011182 13 1 -0.000006442 -0.000014738 0.000004409 14 6 -0.000118757 0.000213079 -0.000057036 15 1 0.000037902 -0.000018577 -0.000001066 16 1 0.000084790 -0.000087578 -0.000029342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225173 RMS 0.000087493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214736 RMS 0.000044604 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02556 0.00776 0.01223 0.01701 0.02083 Eigenvalues --- 0.02209 0.03247 0.04130 0.05739 0.05795 Eigenvalues --- 0.06081 0.06150 0.06812 0.07084 0.07273 Eigenvalues --- 0.07559 0.08022 0.08040 0.08341 0.08975 Eigenvalues --- 0.09444 0.09984 0.11736 0.14296 0.14680 Eigenvalues --- 0.14924 0.17063 0.22095 0.34752 0.34753 Eigenvalues --- 0.34824 0.34828 0.34828 0.34829 0.34977 Eigenvalues --- 0.34978 0.34979 0.34982 0.40735 0.43149 Eigenvalues --- 0.44403 0.44552 RFO step: Lambda=-2.55600121D-02 EMin=-2.55600091D-02 I= 1 Eig= -2.56D-02 Dot1= 2.44D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.44D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.34D-05. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03238855 RMS(Int)= 0.02295265 Iteration 2 RMS(Cart)= 0.03167916 RMS(Int)= 0.00106538 Iteration 3 RMS(Cart)= 0.00044817 RMS(Int)= 0.00103280 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00103280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00000 0.00000 0.00280 0.00280 2.05992 R2 2.05955 0.00000 0.00000 0.00080 0.00080 2.06035 R3 2.65978 0.00000 0.00000 0.04798 0.04799 2.70777 R4 3.71889 -0.00002 0.00000 -0.36132 -0.36118 3.35771 R5 2.06079 0.00000 0.00000 -0.00002 -0.00002 2.06077 R6 2.65964 0.00006 0.00000 -0.04715 -0.04714 2.61250 R7 2.05956 0.00000 0.00000 -0.00073 -0.00073 2.05883 R8 2.05708 0.00001 0.00000 -0.00272 -0.00272 2.05437 R9 3.71883 0.00000 0.00000 0.36553 0.36539 4.08422 R10 2.05712 0.00000 0.00000 0.00280 0.00280 2.05992 R11 2.05956 -0.00001 0.00000 0.00080 0.00080 2.06036 R12 2.65980 -0.00002 0.00000 0.04797 0.04799 2.70779 R13 2.06078 0.00000 0.00000 -0.00002 -0.00002 2.06076 R14 2.65978 -0.00002 0.00000 -0.04716 -0.04715 2.61263 R15 2.05963 -0.00001 0.00000 -0.00073 -0.00073 2.05890 R16 2.05712 0.00000 0.00000 -0.00272 -0.00272 2.05440 A1 1.96352 0.00000 0.00000 -0.01580 -0.01700 1.94652 A2 2.05890 0.00001 0.00000 -0.02925 -0.03275 2.02616 A3 1.70607 0.00000 0.00000 0.04871 0.04908 1.75515 A4 2.06384 0.00001 0.00000 -0.02121 -0.02240 2.04144 A5 1.78702 0.00000 0.00000 -0.01325 -0.01265 1.77437 A6 1.80865 -0.00002 0.00000 0.06573 0.06597 1.87462 A7 2.05304 -0.00001 0.00000 -0.00144 -0.00170 2.05134 A8 2.09380 0.00000 0.00000 -0.00092 -0.00043 2.09337 A9 2.05296 0.00001 0.00000 0.00170 0.00149 2.05445 A10 2.06387 0.00000 0.00000 0.02000 0.01889 2.08275 A11 2.05931 -0.00001 0.00000 0.02836 0.02507 2.08438 A12 1.80888 -0.00001 0.00000 -0.06398 -0.06382 1.74506 A13 1.96337 0.00000 0.00000 0.01482 0.01382 1.97719 A14 1.78692 0.00001 0.00000 0.01437 0.01500 1.80191 A15 1.70547 0.00003 0.00000 -0.04682 -0.04633 1.65915 A16 1.70584 0.00000 0.00000 0.04875 0.04913 1.75497 A17 1.78685 0.00000 0.00000 -0.01325 -0.01265 1.77420 A18 1.80845 0.00002 0.00000 0.06573 0.06597 1.87441 A19 1.96353 0.00000 0.00000 -0.01578 -0.01699 1.94655 A20 2.05887 0.00000 0.00000 -0.02924 -0.03274 2.02613 A21 2.06423 -0.00002 0.00000 -0.02120 -0.02240 2.04184 A22 2.05312 -0.00001 0.00000 -0.00143 -0.00169 2.05143 A23 2.09385 0.00000 0.00000 -0.00094 -0.00045 2.09340 A24 2.05293 0.00001 0.00000 0.00171 0.00150 2.05443 A25 1.80891 0.00000 0.00000 -0.06398 -0.06383 1.74509 A26 1.78696 -0.00001 0.00000 0.01438 0.01501 1.80197 A27 1.70599 0.00000 0.00000 -0.04674 -0.04625 1.65974 A28 2.06363 0.00000 0.00000 0.02000 0.01889 2.08251 A29 2.05988 -0.00004 0.00000 0.02839 0.02510 2.08498 A30 1.96266 0.00004 0.00000 0.01483 0.01383 1.97648 D1 -2.85604 0.00000 0.00000 0.05108 0.04996 -2.80608 D2 0.72274 -0.00001 0.00000 0.05227 0.05117 0.77391 D3 -0.39508 0.00001 0.00000 -0.05490 -0.05417 -0.44925 D4 -3.09948 0.00000 0.00000 -0.05371 -0.05297 3.13074 D5 1.56646 0.00000 0.00000 -0.03674 -0.03641 1.53005 D6 -1.13795 -0.00001 0.00000 -0.03555 -0.03520 -1.17315 D7 2.99141 0.00000 0.00000 -0.00985 -0.01193 2.97948 D8 0.98137 -0.00001 0.00000 -0.00480 -0.00566 0.97571 D9 -1.17432 0.00001 0.00000 -0.00328 -0.00336 -1.17768 D10 0.98128 0.00000 0.00000 -0.00478 -0.00564 0.97564 D11 -1.02876 0.00000 0.00000 0.00028 0.00063 -1.02812 D12 3.09873 0.00001 0.00000 0.00179 0.00293 3.10166 D13 -1.17414 0.00000 0.00000 -0.00326 -0.00334 -1.17748 D14 3.09901 -0.00001 0.00000 0.00179 0.00293 3.10194 D15 0.94331 0.00001 0.00000 0.00331 0.00523 0.94854 D16 3.09880 0.00000 0.00000 -0.05427 -0.05484 3.04397 D17 -0.72304 -0.00001 0.00000 0.04674 0.04745 -0.67560 D18 1.13723 0.00001 0.00000 -0.03810 -0.03846 1.09877 D19 0.39438 0.00000 0.00000 -0.05230 -0.05285 0.34153 D20 2.85572 -0.00002 0.00000 0.04870 0.04944 2.90516 D21 -1.56719 0.00000 0.00000 -0.03614 -0.03647 -1.60366 D22 -0.94186 0.00001 0.00000 0.00283 0.00091 -0.94095 D23 -3.09713 0.00000 0.00000 0.00141 0.00034 -3.09679 D24 1.17687 -0.00004 0.00000 -0.00356 -0.00359 1.17328 D25 -3.09736 0.00001 0.00000 0.00142 0.00034 -3.09702 D26 1.03056 0.00001 0.00000 -0.00001 -0.00023 1.03032 D27 -0.97863 -0.00003 0.00000 -0.00498 -0.00417 -0.98279 D28 1.17606 0.00000 0.00000 -0.00352 -0.00356 1.17250 D29 -0.97921 0.00000 0.00000 -0.00495 -0.00413 -0.98334 D30 -2.98839 -0.00005 0.00000 -0.00992 -0.00807 -2.99646 D31 1.56675 0.00000 0.00000 -0.03676 -0.03642 1.53033 D32 -1.13790 -0.00001 0.00000 -0.03556 -0.03521 -1.17311 D33 -2.85616 0.00001 0.00000 0.05110 0.04999 -2.80617 D34 0.72237 0.00001 0.00000 0.05230 0.05120 0.77357 D35 -0.39463 -0.00001 0.00000 -0.05495 -0.05422 -0.44884 D36 -3.09928 -0.00001 0.00000 -0.05375 -0.05300 3.13090 D37 1.13731 0.00000 0.00000 -0.03809 -0.03845 1.09886 D38 3.09885 -0.00001 0.00000 -0.05423 -0.05480 3.04405 D39 -0.72384 0.00001 0.00000 0.04673 0.04744 -0.67640 D40 -1.56739 0.00000 0.00000 -0.03612 -0.03646 -1.60385 D41 0.39415 -0.00001 0.00000 -0.05226 -0.05280 0.34135 D42 2.85464 0.00001 0.00000 0.04870 0.04943 2.90407 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.203626 0.001800 NO RMS Displacement 0.061816 0.001200 NO Predicted change in Energy=-4.587096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856878 -1.213529 0.231567 2 1 0 -0.771331 -1.300329 1.314797 3 1 0 -1.206029 -2.143440 -0.217973 4 6 0 -1.434224 0.002472 -0.259541 5 1 0 -1.826258 -0.000632 -1.277144 6 6 0 -1.045645 1.216330 0.275984 7 1 0 -1.420929 2.139026 -0.165343 8 1 0 -0.862616 1.294536 1.344731 9 6 0 0.858519 -1.212526 -0.231599 10 1 0 0.772872 -1.299259 -1.314827 11 1 0 1.208538 -2.142189 0.217797 12 6 0 1.434167 0.004263 0.259574 13 1 0 1.826378 0.001704 1.277104 14 6 0 1.043967 1.217680 -0.275951 15 1 0 1.418189 2.140753 0.165581 16 1 0 0.861485 1.296497 -1.344766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090064 0.000000 3 H 1.090288 1.802549 0.000000 4 C 1.432890 2.148315 2.158412 0.000000 5 H 2.164954 3.085488 2.469444 1.090512 0.000000 6 C 2.437585 2.736413 3.399673 1.382473 2.121923 7 H 3.422764 3.800257 4.288178 2.138670 2.445103 8 H 2.744004 2.596643 3.792052 2.137722 3.079009 9 C 1.776826 2.248435 2.264762 2.594932 3.125680 10 H 2.248281 3.049505 2.414908 2.771174 2.905740 11 H 2.264629 2.414957 2.453575 3.436803 4.003886 12 C 2.594743 2.771223 3.436760 2.914987 3.604427 13 H 3.125668 2.905994 4.004047 3.604553 4.457122 14 C 3.127549 3.488001 4.045117 2.760150 3.274883 15 H 4.053578 4.237421 5.038646 3.590158 4.146495 16 H 3.426052 4.059910 4.168627 2.849999 2.985143 6 7 8 9 10 6 C 0.000000 7 H 1.089484 0.000000 8 H 1.087123 1.818021 0.000000 9 C 3.127751 4.053785 3.425271 0.000000 10 H 3.487961 4.237438 4.059044 1.090065 0.000000 11 H 4.045291 5.038819 4.167822 1.090295 1.802573 12 C 2.760225 3.590173 2.849137 1.432898 2.148306 13 H 3.275069 4.146541 2.984405 2.165015 3.085528 14 C 2.161276 2.633786 2.503513 2.437674 2.736372 15 H 2.633862 2.858340 2.703433 3.422785 3.800227 16 H 2.504078 2.703759 3.194671 2.744876 2.597441 11 12 13 14 15 11 H 0.000000 12 C 2.158683 0.000000 13 H 2.469845 1.090506 0.000000 14 C 3.399939 1.382542 2.121967 0.000000 15 H 4.288388 2.138616 2.444920 1.089522 0.000000 16 H 3.792968 2.138163 3.079238 1.087141 1.817645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857613 -1.214842 -0.230459 2 1 0 0.773494 -1.301673 -1.313798 3 1 0 1.206523 -2.144627 0.219531 4 6 0 1.433882 0.001369 0.261394 5 1 0 1.824604 -0.001593 1.279501 6 6 0 1.045552 1.215085 -0.274631 7 1 0 1.419930 2.137917 0.167179 8 1 0 0.863872 1.293225 -1.343614 9 6 0 -0.858380 -1.214465 0.230495 10 1 0 -0.774098 -1.301168 1.313832 11 1 0 -1.207480 -2.144256 -0.219352 12 6 0 -1.433838 0.002114 -0.261420 13 1 0 -1.824735 -0.000588 -1.279455 14 6 0 -1.044771 1.215672 0.274609 15 1 0 -1.418760 2.138609 -0.167406 16 1 0 -0.863697 1.294556 1.343658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361097 4.0448908 2.4556954 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8678057171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000726 -0.000195 Ang= 0.09 deg. 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 canonical form, NReq=19627039. 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) = -234.562736821 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018857783 -0.006827359 0.000746108 2 1 -0.004799292 -0.000583032 0.001395061 3 1 -0.004586815 -0.000283708 0.001953283 4 6 0.000864926 0.013440507 -0.001383262 5 1 -0.000349294 -0.000512146 -0.000030016 6 6 -0.023029498 -0.005260852 0.001276981 7 1 0.002187811 0.000206407 -0.001164261 8 1 0.004886831 -0.000190434 -0.000922633 9 6 -0.018907378 -0.006824054 -0.000752898 10 1 0.004812734 -0.000580443 -0.001395441 11 1 0.004611235 -0.000254919 -0.001947600 12 6 -0.000872771 0.013454525 0.001314178 13 1 0.000333148 -0.000510983 0.000036062 14 6 0.023115341 -0.005184390 -0.001239448 15 1 -0.002197900 0.000184276 0.001188213 16 1 -0.004926860 -0.000273395 0.000925670 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115341 RMS 0.007159849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010042226 RMS 0.002606258 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03278 0.00769 0.01191 0.01683 0.02083 Eigenvalues --- 0.02209 0.03214 0.04133 0.05606 0.05683 Eigenvalues --- 0.06121 0.06175 0.06798 0.06799 0.07337 Eigenvalues --- 0.07602 0.07781 0.08344 0.08463 0.08671 Eigenvalues --- 0.09315 0.10028 0.11878 0.14296 0.14663 Eigenvalues --- 0.14948 0.17079 0.22090 0.34752 0.34753 Eigenvalues --- 0.34808 0.34824 0.34828 0.34828 0.34961 Eigenvalues --- 0.34977 0.34978 0.34981 0.40755 0.41254 Eigenvalues --- 0.44403 0.44479 RFO step: Lambda=-4.17410159D-02 EMin=-3.27782357D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02473405 RMS(Int)= 0.00246866 Iteration 2 RMS(Cart)= 0.00354763 RMS(Int)= 0.00048437 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00048437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 0.00105 0.00000 0.00407 0.00407 2.06399 R2 2.06035 0.00091 0.00000 0.00284 0.00284 2.06318 R3 2.70777 0.00915 0.00000 0.04138 0.04143 2.74920 R4 3.35771 -0.00378 0.00000 -0.14000 -0.13996 3.21776 R5 2.06077 0.00016 0.00000 0.00053 0.00053 2.06130 R6 2.61250 -0.00630 0.00000 -0.03729 -0.03733 2.57516 R7 2.05883 -0.00011 0.00000 -0.00071 -0.00071 2.05811 R8 2.05437 -0.00010 0.00000 -0.00161 -0.00161 2.05276 R9 4.08422 0.01004 0.00000 0.22253 0.22249 4.30671 R10 2.05992 0.00105 0.00000 0.00406 0.00406 2.06399 R11 2.06036 0.00090 0.00000 0.00283 0.00283 2.06319 R12 2.70779 0.00913 0.00000 0.04136 0.04141 2.74920 R13 2.06076 0.00016 0.00000 0.00053 0.00053 2.06129 R14 2.61263 -0.00637 0.00000 -0.03736 -0.03740 2.57522 R15 2.05890 -0.00012 0.00000 -0.00073 -0.00073 2.05817 R16 2.05440 -0.00011 0.00000 -0.00161 -0.00161 2.05279 A1 1.94652 -0.00115 0.00000 -0.01303 -0.01417 1.93235 A2 2.02616 -0.00201 0.00000 -0.02487 -0.02600 2.00016 A3 1.75515 0.00407 0.00000 0.03958 0.03972 1.79488 A4 2.04144 -0.00120 0.00000 -0.01862 -0.01937 2.02207 A5 1.77437 0.00235 0.00000 0.01277 0.01300 1.78737 A6 1.87462 -0.00034 0.00000 0.02441 0.02459 1.89921 A7 2.05134 -0.00099 0.00000 -0.00572 -0.00579 2.04555 A8 2.09337 0.00067 0.00000 0.00710 0.00716 2.10053 A9 2.05445 0.00065 0.00000 0.00360 0.00353 2.05797 A10 2.08275 0.00058 0.00000 0.01450 0.01383 2.09659 A11 2.08438 0.00111 0.00000 0.01771 0.01595 2.10034 A12 1.74506 -0.00031 0.00000 -0.03426 -0.03422 1.71084 A13 1.97719 0.00068 0.00000 0.00939 0.00857 1.98576 A14 1.80191 -0.00042 0.00000 0.00126 0.00154 1.80345 A15 1.65915 -0.00368 0.00000 -0.04256 -0.04222 1.61692 A16 1.75497 0.00406 0.00000 0.03962 0.03976 1.79473 A17 1.77420 0.00236 0.00000 0.01281 0.01304 1.78724 A18 1.87441 -0.00031 0.00000 0.02447 0.02464 1.89905 A19 1.94655 -0.00114 0.00000 -0.01301 -0.01415 1.93240 A20 2.02613 -0.00201 0.00000 -0.02485 -0.02598 2.00015 A21 2.04184 -0.00123 0.00000 -0.01871 -0.01946 2.02237 A22 2.05143 -0.00099 0.00000 -0.00573 -0.00580 2.04563 A23 2.09340 0.00067 0.00000 0.00710 0.00716 2.10056 A24 2.05443 0.00065 0.00000 0.00360 0.00352 2.05795 A25 1.74509 -0.00029 0.00000 -0.03426 -0.03421 1.71087 A26 1.80197 -0.00043 0.00000 0.00126 0.00154 1.80351 A27 1.65974 -0.00371 0.00000 -0.04259 -0.04226 1.61748 A28 2.08251 0.00059 0.00000 0.01454 0.01388 2.09639 A29 2.08498 0.00108 0.00000 0.01759 0.01583 2.10081 A30 1.97648 0.00071 0.00000 0.00954 0.00872 1.98520 D1 -2.80608 0.00287 0.00000 0.03740 0.03684 -2.76925 D2 0.77391 0.00191 0.00000 0.02429 0.02378 0.79769 D3 -0.44925 -0.00290 0.00000 -0.03652 -0.03606 -0.48532 D4 3.13074 -0.00386 0.00000 -0.04963 -0.04912 3.08162 D5 1.53005 -0.00086 0.00000 -0.01411 -0.01398 1.51607 D6 -1.17315 -0.00181 0.00000 -0.02722 -0.02703 -1.20018 D7 2.97948 0.00053 0.00000 -0.00077 -0.00112 2.97835 D8 0.97571 -0.00024 0.00000 -0.00318 -0.00335 0.97237 D9 -1.17768 0.00010 0.00000 0.00054 0.00059 -1.17709 D10 0.97564 -0.00023 0.00000 -0.00315 -0.00332 0.97232 D11 -1.02812 -0.00099 0.00000 -0.00557 -0.00554 -1.03367 D12 3.10166 -0.00066 0.00000 -0.00184 -0.00160 3.10006 D13 -1.17748 0.00009 0.00000 0.00050 0.00055 -1.17693 D14 3.10194 -0.00067 0.00000 -0.00191 -0.00167 3.10027 D15 0.94854 -0.00034 0.00000 0.00181 0.00227 0.95081 D16 3.04397 -0.00171 0.00000 -0.02990 -0.03017 3.01380 D17 -0.67560 0.00300 0.00000 0.05188 0.05228 -0.62332 D18 1.09877 -0.00123 0.00000 -0.01432 -0.01440 1.08437 D19 0.34153 -0.00227 0.00000 -0.04075 -0.04103 0.30050 D20 2.90516 0.00244 0.00000 0.04103 0.04141 2.94657 D21 -1.60366 -0.00178 0.00000 -0.02517 -0.02527 -1.62893 D22 -0.94095 0.00018 0.00000 0.00260 0.00185 -0.93909 D23 -3.09679 -0.00019 0.00000 -0.00005 -0.00043 -3.09722 D24 1.17328 0.00028 0.00000 0.00257 0.00257 1.17585 D25 -3.09702 -0.00018 0.00000 -0.00001 -0.00038 -3.09740 D26 1.03032 -0.00055 0.00000 -0.00266 -0.00267 1.02766 D27 -0.98279 -0.00008 0.00000 -0.00003 0.00034 -0.98246 D28 1.17250 0.00032 0.00000 0.00276 0.00275 1.17526 D29 -0.98334 -0.00005 0.00000 0.00010 0.00047 -0.98287 D30 -2.99646 0.00041 0.00000 0.00273 0.00347 -2.99298 D31 1.53033 -0.00086 0.00000 -0.01415 -0.01402 1.51631 D32 -1.17311 -0.00181 0.00000 -0.02721 -0.02703 -1.20014 D33 -2.80617 0.00288 0.00000 0.03744 0.03688 -2.76930 D34 0.77357 0.00193 0.00000 0.02438 0.02387 0.79744 D35 -0.44884 -0.00292 0.00000 -0.03660 -0.03615 -0.48499 D36 3.13090 -0.00387 0.00000 -0.04967 -0.04915 3.08175 D37 1.09886 -0.00124 0.00000 -0.01435 -0.01443 1.08443 D38 3.04405 -0.00172 0.00000 -0.02990 -0.03017 3.01389 D39 -0.67640 0.00302 0.00000 0.05197 0.05237 -0.62404 D40 -1.60385 -0.00179 0.00000 -0.02515 -0.02525 -1.62910 D41 0.34135 -0.00227 0.00000 -0.04070 -0.04099 0.30036 D42 2.90407 0.00247 0.00000 0.04117 0.04155 2.94562 Item Value Threshold Converged? Maximum Force 0.010042 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.110400 0.001800 NO RMS Displacement 0.027367 0.001200 NO Predicted change in Energy=-8.805599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820201 -1.214546 0.225363 2 1 0 -0.773214 -1.301418 1.313105 3 1 0 -1.185388 -2.141731 -0.220699 4 6 0 -1.440291 0.009431 -0.258215 5 1 0 -1.834208 0.000661 -1.275356 6 6 0 -1.104046 1.212973 0.285313 7 1 0 -1.478127 2.135706 -0.156024 8 1 0 -0.881671 1.293327 1.345541 9 6 0 0.821811 -1.213557 -0.225418 10 1 0 0.774766 -1.300329 -1.313164 11 1 0 1.187940 -2.140431 0.220522 12 6 0 1.440224 0.011239 0.258235 13 1 0 1.834309 0.002982 1.275310 14 6 0 1.102388 1.214395 -0.285244 15 1 0 1.475403 2.137506 0.156284 16 1 0 0.880510 1.295149 -1.345562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092216 0.000000 3 H 1.091790 1.796822 0.000000 4 C 1.454812 2.152292 2.166537 0.000000 5 H 2.181078 3.085652 2.474493 1.090791 0.000000 6 C 2.444793 2.736415 3.393627 1.362717 2.106781 7 H 3.435479 3.803822 4.287931 2.129066 2.436825 8 H 2.747364 2.597213 3.787477 2.128962 3.073665 9 C 1.702764 2.217854 2.211420 2.571747 3.103407 10 H 2.217733 3.048529 2.396589 2.781162 2.915605 11 H 2.211315 2.396623 2.413993 3.429094 3.994409 12 C 2.571604 2.781209 3.429066 2.926446 3.615788 13 H 3.103415 2.915830 3.994547 3.615901 4.468101 14 C 3.139557 3.521635 4.062224 2.813874 3.328224 15 H 4.063351 4.268572 5.053098 3.633426 4.191566 16 H 3.414497 4.067612 4.164780 2.867318 3.008376 6 7 8 9 10 6 C 0.000000 7 H 1.089106 0.000000 8 H 1.086274 1.822103 0.000000 9 C 3.139716 4.063508 3.413830 0.000000 10 H 3.521612 4.268587 4.066884 1.092215 0.000000 11 H 4.062353 5.053221 4.164091 1.091791 1.796852 12 C 2.813931 3.633421 2.866563 1.454812 2.152287 13 H 3.328378 4.191594 3.007735 2.181124 3.085684 14 C 2.279011 2.743096 2.569471 2.444841 2.736383 15 H 2.743167 2.969996 2.771781 3.435477 3.803798 16 H 2.570014 2.772131 3.216726 2.748049 2.597833 11 12 13 14 15 11 H 0.000000 12 C 2.166737 0.000000 13 H 2.474790 1.090785 0.000000 14 C 3.393813 1.362749 2.106788 0.000000 15 H 4.288065 2.129001 2.436642 1.089138 0.000000 16 H 3.788184 2.129288 3.073824 1.086290 1.821813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822081 -1.216270 -0.220986 2 1 0 0.780960 -1.303152 -1.308964 3 1 0 1.185408 -2.143254 0.227012 4 6 0 1.438877 0.008053 0.265916 5 1 0 1.827356 -0.000507 1.285149 6 6 0 1.104856 1.211411 -0.279388 7 1 0 1.476045 2.134352 0.163954 8 1 0 0.888107 1.291655 -1.340789 9 6 0 -0.822318 -1.216226 0.221009 10 1 0 -0.781040 -1.302988 1.308990 11 1 0 -1.185527 -2.143302 -0.226893 12 6 0 -1.438835 0.008224 -0.265928 13 1 0 -1.827472 -0.000242 -1.285095 14 6 0 -1.104598 1.211564 0.279364 15 1 0 -1.475773 2.134469 -0.164140 16 1 0 -0.888439 1.292429 1.340854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428203 3.9705118 2.4302776 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4623778215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 0.002012 -0.000104 Ang= -0.23 deg. 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 canonical form, NReq=19627039. 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) = -234.570484195 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019407781 -0.004927799 -0.000225168 2 1 -0.004743202 -0.000689757 0.000947255 3 1 -0.005574492 0.000051004 0.002577626 4 6 0.002954295 0.007391198 -0.004052832 5 1 -0.000708524 -0.000699572 0.000129128 6 6 -0.029421162 -0.001271099 0.005219017 7 1 0.002149043 0.000280782 -0.001335375 8 1 0.006245437 -0.000144744 -0.001114608 9 6 -0.019449961 -0.004935059 0.000219580 10 1 0.004755221 -0.000687456 -0.000948169 11 1 0.005594757 0.000072858 -0.002573963 12 6 -0.002951176 0.007389035 0.004006697 13 1 0.000693767 -0.000699306 -0.000122024 14 6 0.029487613 -0.001181698 -0.005198405 15 1 -0.002157099 0.000262963 0.001352315 16 1 -0.006282297 -0.000211348 0.001118923 ------------------------------------------------------------------- Cartesian Forces: Max 0.029487613 RMS 0.007872430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014575620 RMS 0.002720357 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.75D-03 DEPred=-8.81D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0339D+00 Trust test= 8.80D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01489 0.00760 0.01004 0.01630 0.02079 Eigenvalues --- 0.02194 0.03164 0.04144 0.05441 0.05587 Eigenvalues --- 0.06135 0.06206 0.06589 0.06761 0.07190 Eigenvalues --- 0.07721 0.07804 0.08239 0.08669 0.08925 Eigenvalues --- 0.09153 0.10214 0.12008 0.14388 0.14731 Eigenvalues --- 0.14842 0.17106 0.22079 0.34726 0.34752 Eigenvalues --- 0.34757 0.34823 0.34827 0.34828 0.34904 Eigenvalues --- 0.34975 0.34977 0.34979 0.36859 0.40775 Eigenvalues --- 0.44216 0.44403 RFO step: Lambda=-3.20650276D-02 EMin=-1.48949441D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.02730256 RMS(Int)= 0.02285420 Iteration 2 RMS(Cart)= 0.03148767 RMS(Int)= 0.00169003 Iteration 3 RMS(Cart)= 0.00093193 RMS(Int)= 0.00156135 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00156135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00079 0.00000 0.00550 0.00550 2.06949 R2 2.06318 0.00077 0.00000 0.00448 0.00448 2.06766 R3 2.74920 0.00702 0.00000 0.05697 0.05721 2.80641 R4 3.21776 -0.00462 0.00000 -0.14736 -0.14726 3.07050 R5 2.06130 0.00014 0.00000 0.00106 0.00106 2.06236 R6 2.57516 -0.00174 0.00000 -0.03716 -0.03738 2.53778 R7 2.05811 0.00004 0.00000 -0.00028 -0.00028 2.05783 R8 2.05276 0.00018 0.00000 -0.00060 -0.00060 2.05216 R9 4.30671 0.01458 0.00000 0.42010 0.41998 4.72669 R10 2.06399 0.00079 0.00000 0.00550 0.00550 2.06949 R11 2.06319 0.00076 0.00000 0.00448 0.00448 2.06767 R12 2.74920 0.00701 0.00000 0.05697 0.05722 2.80642 R13 2.06129 0.00014 0.00000 0.00107 0.00107 2.06236 R14 2.57522 -0.00178 0.00000 -0.03713 -0.03736 2.53786 R15 2.05817 0.00003 0.00000 -0.00030 -0.00030 2.05787 R16 2.05279 0.00017 0.00000 -0.00061 -0.00061 2.05218 A1 1.93235 -0.00141 0.00000 -0.02247 -0.02590 1.90646 A2 2.00016 -0.00209 0.00000 -0.03881 -0.04088 1.95927 A3 1.79488 0.00359 0.00000 0.05496 0.05500 1.84988 A4 2.02207 -0.00218 0.00000 -0.03903 -0.04106 1.98101 A5 1.78737 0.00305 0.00000 0.04027 0.04075 1.82812 A6 1.89921 0.00055 0.00000 0.03035 0.03094 1.93015 A7 2.04555 -0.00102 0.00000 -0.01222 -0.01262 2.03292 A8 2.10053 0.00084 0.00000 0.02192 0.02144 2.12197 A9 2.05797 0.00075 0.00000 0.00945 0.00905 2.06702 A10 2.09659 0.00093 0.00000 0.02484 0.02270 2.11929 A11 2.10034 0.00092 0.00000 0.02637 0.01939 2.11973 A12 1.71084 -0.00146 0.00000 -0.06511 -0.06483 1.64601 A13 1.98576 0.00067 0.00000 0.01664 0.01396 1.99972 A14 1.80345 0.00002 0.00000 0.00667 0.00734 1.81079 A15 1.61692 -0.00397 0.00000 -0.08515 -0.08396 1.53297 A16 1.79473 0.00359 0.00000 0.05501 0.05506 1.84979 A17 1.78724 0.00306 0.00000 0.04034 0.04081 1.82805 A18 1.89905 0.00057 0.00000 0.03037 0.03096 1.93002 A19 1.93240 -0.00140 0.00000 -0.02246 -0.02590 1.90651 A20 2.00015 -0.00209 0.00000 -0.03879 -0.04087 1.95928 A21 2.02237 -0.00221 0.00000 -0.03913 -0.04115 1.98122 A22 2.04563 -0.00102 0.00000 -0.01227 -0.01267 2.03295 A23 2.10056 0.00084 0.00000 0.02191 0.02144 2.12200 A24 2.05795 0.00075 0.00000 0.00947 0.00907 2.06701 A25 1.71087 -0.00145 0.00000 -0.06514 -0.06486 1.64601 A26 1.80351 0.00002 0.00000 0.00667 0.00734 1.81085 A27 1.61748 -0.00399 0.00000 -0.08523 -0.08404 1.53344 A28 2.09639 0.00093 0.00000 0.02491 0.02277 2.11916 A29 2.10081 0.00089 0.00000 0.02628 0.01929 2.12010 A30 1.98520 0.00070 0.00000 0.01681 0.01412 1.99932 D1 -2.76925 0.00330 0.00000 0.06037 0.05891 -2.71034 D2 0.79769 0.00167 0.00000 0.00956 0.00842 0.80611 D3 -0.48532 -0.00322 0.00000 -0.05383 -0.05246 -0.53777 D4 3.08162 -0.00485 0.00000 -0.10463 -0.10295 2.97867 D5 1.51607 -0.00031 0.00000 -0.00540 -0.00525 1.51082 D6 -1.20018 -0.00194 0.00000 -0.05621 -0.05574 -1.25592 D7 2.97835 0.00052 0.00000 0.00599 0.00581 2.98416 D8 0.97237 -0.00029 0.00000 -0.00310 -0.00318 0.96919 D9 -1.17709 0.00032 0.00000 0.00544 0.00564 -1.17145 D10 0.97232 -0.00028 0.00000 -0.00307 -0.00314 0.96918 D11 -1.03367 -0.00109 0.00000 -0.01217 -0.01213 -1.04579 D12 3.10006 -0.00048 0.00000 -0.00362 -0.00331 3.09675 D13 -1.17693 0.00031 0.00000 0.00540 0.00561 -1.17132 D14 3.10027 -0.00050 0.00000 -0.00369 -0.00338 3.09689 D15 0.95081 0.00011 0.00000 0.00485 0.00544 0.95625 D16 3.01380 -0.00155 0.00000 -0.03411 -0.03453 2.97927 D17 -0.62332 0.00443 0.00000 0.12679 0.12794 -0.49537 D18 1.08437 -0.00094 0.00000 -0.00755 -0.00732 1.07705 D19 0.30050 -0.00277 0.00000 -0.08016 -0.08093 0.21957 D20 2.94657 0.00321 0.00000 0.08073 0.08154 3.02811 D21 -1.62893 -0.00216 0.00000 -0.05361 -0.05372 -1.68265 D22 -0.93909 0.00056 0.00000 0.00756 0.00488 -0.93421 D23 -3.09722 0.00009 0.00000 0.00317 0.00187 -3.09535 D24 1.17585 0.00049 0.00000 0.00878 0.00890 1.18475 D25 -3.09740 0.00010 0.00000 0.00324 0.00193 -3.09547 D26 1.02766 -0.00036 0.00000 -0.00115 -0.00108 1.02658 D27 -0.98246 0.00004 0.00000 0.00446 0.00595 -0.97651 D28 1.17526 0.00052 0.00000 0.00898 0.00909 1.18435 D29 -0.98287 0.00006 0.00000 0.00459 0.00608 -0.97679 D30 -2.99298 0.00046 0.00000 0.01020 0.01311 -2.97987 D31 1.51631 -0.00031 0.00000 -0.00545 -0.00530 1.51101 D32 -1.20014 -0.00194 0.00000 -0.05621 -0.05574 -1.25588 D33 -2.76930 0.00331 0.00000 0.06041 0.05895 -2.71035 D34 0.79744 0.00168 0.00000 0.00965 0.00851 0.80594 D35 -0.48499 -0.00324 0.00000 -0.05393 -0.05256 -0.53755 D36 3.08175 -0.00486 0.00000 -0.10469 -0.10300 2.97875 D37 1.08443 -0.00095 0.00000 -0.00757 -0.00734 1.07709 D38 3.01389 -0.00156 0.00000 -0.03411 -0.03454 2.97935 D39 -0.62404 0.00445 0.00000 0.12696 0.12811 -0.49592 D40 -1.62910 -0.00216 0.00000 -0.05356 -0.05367 -1.68276 D41 0.30036 -0.00278 0.00000 -0.08009 -0.08087 0.21949 D42 2.94562 0.00323 0.00000 0.08097 0.08178 3.02740 Item Value Threshold Converged? Maximum Force 0.014576 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.214351 0.001800 NO RMS Displacement 0.049157 0.001200 NO Predicted change in Energy=-1.694686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782027 -1.218199 0.217252 2 1 0 -0.791966 -1.301060 1.309193 3 1 0 -1.191136 -2.135148 -0.217511 4 6 0 -1.457088 0.015722 -0.259418 5 1 0 -1.859288 -0.010477 -1.273616 6 6 0 -1.214557 1.211541 0.301535 7 1 0 -1.591552 2.132788 -0.140064 8 1 0 -0.914000 1.299131 1.341390 9 6 0 0.783617 -1.217253 -0.217329 10 1 0 0.793555 -1.299956 -1.309282 11 1 0 1.193735 -2.133805 0.217330 12 6 0 1.457021 0.017541 0.259441 13 1 0 1.859361 -0.008204 1.273595 14 6 0 1.212933 1.213128 -0.301438 15 1 0 1.588833 2.134768 0.140321 16 1 0 0.912765 1.300843 -1.341407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095125 0.000000 3 H 1.094159 1.784898 0.000000 4 C 1.485088 2.153333 2.167655 0.000000 5 H 2.200403 3.078260 2.464957 1.091352 0.000000 6 C 2.469377 2.739912 3.386780 1.342934 2.095258 7 H 3.465850 3.811954 4.287377 2.124686 2.439305 8 H 2.760083 2.603252 3.781699 2.122421 3.073582 9 C 1.624839 2.195393 2.177655 2.557882 3.091440 10 H 2.195324 3.061092 2.414230 2.810448 2.949849 11 H 2.177606 2.414256 2.424190 3.445957 4.006543 12 C 2.557767 2.810450 3.445909 2.959941 3.653623 13 H 3.091420 2.949962 4.006596 3.653702 4.507399 14 C 3.187515 3.596511 4.122807 2.926526 3.446865 15 H 4.107223 4.340435 5.107685 3.731994 4.300097 16 H 3.412816 4.086769 4.182771 2.904899 3.067317 6 7 8 9 10 6 C 0.000000 7 H 1.088958 0.000000 8 H 1.085958 1.829963 0.000000 9 C 3.187626 4.107331 3.412286 0.000000 10 H 3.596507 4.340453 4.086204 1.095126 0.000000 11 H 4.122899 5.107774 4.182237 1.094163 1.784934 12 C 2.926558 3.731979 2.904278 1.485091 2.153340 13 H 3.446977 4.300125 3.066798 2.200426 3.078281 14 C 2.501257 2.955833 2.688889 2.469440 2.739930 15 H 2.955898 3.192720 2.899143 3.465880 3.811973 16 H 2.689374 2.899476 3.245686 2.760622 2.603728 11 12 13 14 15 11 H 0.000000 12 C 2.167805 0.000000 13 H 2.465143 1.091352 0.000000 14 C 3.386952 1.342979 2.095293 0.000000 15 H 4.287510 2.124668 2.439227 1.088978 0.000000 16 H 3.782249 2.122686 3.073741 1.085969 1.829758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785539 -1.220184 -0.207056 2 1 0 0.809762 -1.303011 -1.298776 3 1 0 1.189512 -2.136891 0.232987 4 6 0 1.453568 0.014142 0.278394 5 1 0 1.842530 -0.011834 1.297749 6 6 0 1.217631 1.209825 -0.285653 7 1 0 1.588269 2.131293 0.160838 8 1 0 0.930600 1.297255 -1.329336 9 6 0 -0.785637 -1.220214 0.207079 10 1 0 -0.809757 -1.302951 1.298809 11 1 0 -1.189488 -2.137008 -0.232904 12 6 0 -1.453531 0.014175 -0.278407 13 1 0 -1.842601 -0.011793 -1.297720 14 6 0 -1.217513 1.209899 0.285627 15 1 0 -1.588191 2.131318 -0.160979 16 1 0 -0.930981 1.297773 1.329421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368078 3.7627277 2.3505324 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7071998551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000002 0.004450 -0.000024 Ang= -0.51 deg. 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 canonical form, NReq=19627039. 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) = -234.584339875 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009825263 -0.000278571 0.000266327 2 1 -0.002482615 -0.000673286 0.000216220 3 1 -0.003982034 0.000064252 0.002475576 4 6 0.007032014 -0.001077095 -0.006992718 5 1 -0.001274421 -0.000312221 0.000574961 6 6 -0.027472740 0.002711062 0.008156298 7 1 0.000870302 -0.000365716 -0.001052969 8 1 0.005882970 -0.000080422 -0.001534307 9 6 -0.009857748 -0.000272582 -0.000270364 10 1 0.002491243 -0.000673328 -0.000215756 11 1 0.003993885 0.000082558 -0.002474317 12 6 -0.007023570 -0.001065972 0.006948562 13 1 0.001260760 -0.000306654 -0.000571757 14 6 0.027522629 0.002755766 -0.008131468 15 1 -0.000873595 -0.000377325 0.001065941 16 1 -0.005912343 -0.000130465 0.001539770 ------------------------------------------------------------------- Cartesian Forces: Max 0.027522629 RMS 0.006757646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014687710 RMS 0.002273740 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.39D-02 DEPred=-1.69D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8035D+00 Trust test= 8.18D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00740 0.01541 0.02053 0.02062 Eigenvalues --- 0.02181 0.03052 0.04134 0.05173 0.05423 Eigenvalues --- 0.06030 0.06099 0.06462 0.06699 0.06961 Eigenvalues --- 0.07873 0.07986 0.08364 0.08729 0.09141 Eigenvalues --- 0.09511 0.10775 0.12253 0.14699 0.14759 Eigenvalues --- 0.15068 0.17139 0.22043 0.34752 0.34754 Eigenvalues --- 0.34800 0.34825 0.34828 0.34835 0.34949 Eigenvalues --- 0.34977 0.34978 0.34989 0.40503 0.40830 Eigenvalues --- 0.44403 0.45171 RFO step: Lambda=-2.61556745D-03 EMin= 2.44870281D-03 Quartic linear search produced a step of 0.79773. Iteration 1 RMS(Cart)= 0.04455542 RMS(Int)= 0.04774414 Iteration 2 RMS(Cart)= 0.03115646 RMS(Int)= 0.02380502 Iteration 3 RMS(Cart)= 0.03126377 RMS(Int)= 0.00481577 Iteration 4 RMS(Cart)= 0.00183980 RMS(Int)= 0.00464149 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00464149 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00464149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06949 0.00029 0.00439 0.00063 0.00501 2.07450 R2 2.06766 0.00045 0.00357 0.00183 0.00540 2.07306 R3 2.80641 0.00164 0.04564 0.00293 0.04931 2.85572 R4 3.07050 -0.00289 -0.11747 0.14383 0.02730 3.09780 R5 2.06236 -0.00005 0.00085 0.00034 0.00118 2.06354 R6 2.53778 0.00258 -0.02982 0.00839 -0.02181 2.51597 R7 2.05783 -0.00018 -0.00022 -0.00088 -0.00110 2.05673 R8 2.05216 0.00015 -0.00048 0.00079 0.00031 2.05248 R9 4.72669 0.01469 0.33503 0.32018 0.65423 5.38092 R10 2.06949 0.00029 0.00439 0.00063 0.00501 2.07450 R11 2.06767 0.00045 0.00358 0.00183 0.00541 2.07307 R12 2.80642 0.00163 0.04565 0.00293 0.04932 2.85573 R13 2.06236 -0.00005 0.00085 0.00034 0.00119 2.06355 R14 2.53786 0.00253 -0.02980 0.00834 -0.02184 2.51603 R15 2.05787 -0.00019 -0.00024 -0.00089 -0.00113 2.05674 R16 2.05218 0.00014 -0.00048 0.00077 0.00029 2.05248 A1 1.90646 -0.00130 -0.02066 -0.00022 -0.02672 1.87973 A2 1.95927 -0.00095 -0.03261 0.00136 -0.03428 1.92500 A3 1.84988 0.00159 0.04387 -0.00202 0.04131 1.89119 A4 1.98101 -0.00221 -0.03275 -0.00929 -0.04479 1.93622 A5 1.82812 0.00228 0.03251 0.03169 0.06383 1.89196 A6 1.93015 0.00105 0.02468 -0.01922 0.00790 1.93805 A7 2.03292 -0.00007 -0.01007 0.00018 -0.01270 2.02022 A8 2.12197 0.00051 0.01710 0.02605 0.03785 2.15982 A9 2.06702 0.00026 0.00722 0.00770 0.01249 2.07951 A10 2.11929 0.00059 0.01811 0.01020 0.02177 2.14105 A11 2.11973 0.00010 0.01547 0.01034 0.00181 2.12154 A12 1.64601 -0.00211 -0.05172 -0.05006 -0.10025 1.54576 A13 1.99972 0.00070 0.01114 0.01583 0.01907 2.01879 A14 1.81079 0.00091 0.00585 0.01006 0.01694 1.82772 A15 1.53297 -0.00320 -0.06697 -0.07389 -0.13812 1.39484 A16 1.84979 0.00159 0.04392 -0.00199 0.04139 1.89118 A17 1.82805 0.00229 0.03256 0.03171 0.06390 1.89195 A18 1.93002 0.00108 0.02470 -0.01918 0.00795 1.93796 A19 1.90651 -0.00130 -0.02066 -0.00022 -0.02674 1.87976 A20 1.95928 -0.00095 -0.03261 0.00138 -0.03425 1.92503 A21 1.98122 -0.00223 -0.03283 -0.00939 -0.04497 1.93625 A22 2.03295 -0.00007 -0.01011 0.00015 -0.01277 2.02019 A23 2.12200 0.00051 0.01710 0.02605 0.03785 2.15986 A24 2.06701 0.00026 0.00723 0.00769 0.01250 2.07952 A25 1.64601 -0.00210 -0.05174 -0.05008 -0.10029 1.54573 A26 1.81085 0.00091 0.00585 0.01005 0.01694 1.82778 A27 1.53344 -0.00322 -0.06704 -0.07398 -0.13831 1.39513 A28 2.11916 0.00059 0.01817 0.01025 0.02187 2.14103 A29 2.12010 0.00008 0.01539 0.01021 0.00155 2.12165 A30 1.99932 0.00072 0.01127 0.01600 0.01937 2.01869 D1 -2.71034 0.00243 0.04699 0.01581 0.06033 -2.65000 D2 0.80611 0.00032 0.00671 -0.08510 -0.08000 0.72611 D3 -0.53777 -0.00185 -0.04185 0.00923 -0.03098 -0.56875 D4 2.97867 -0.00396 -0.08213 -0.09169 -0.17131 2.80736 D5 1.51082 0.00034 -0.00419 0.03026 0.02562 1.53644 D6 -1.25592 -0.00177 -0.04447 -0.07066 -0.11472 -1.37064 D7 2.98416 0.00007 0.00463 0.03663 0.04154 3.02571 D8 0.96919 -0.00016 -0.00253 0.02369 0.02116 0.99035 D9 -1.17145 0.00052 0.00450 0.02611 0.03066 -1.14079 D10 0.96918 -0.00015 -0.00251 0.02371 0.02121 0.99039 D11 -1.04579 -0.00038 -0.00967 0.01077 0.00083 -1.04497 D12 3.09675 0.00030 -0.00264 0.01319 0.01032 3.10708 D13 -1.17132 0.00051 0.00447 0.02603 0.03055 -1.14077 D14 3.09689 0.00029 -0.00270 0.01310 0.01017 3.10706 D15 0.95625 0.00096 0.00434 0.01552 0.01967 0.97592 D16 2.97927 -0.00027 -0.02755 0.02595 -0.00142 2.97785 D17 -0.49537 0.00492 0.10206 0.16113 0.26437 -0.23100 D18 1.07705 -0.00012 -0.00584 0.04449 0.04004 1.11709 D19 0.21957 -0.00234 -0.06456 -0.07543 -0.14131 0.07826 D20 3.02811 0.00284 0.06505 0.05976 0.12448 -3.13059 D21 -1.68265 -0.00220 -0.04285 -0.05688 -0.09985 -1.78250 D22 -0.93421 0.00054 0.00390 0.00416 -0.00057 -0.93478 D23 -3.09535 0.00040 0.00149 0.00801 0.00532 -3.09003 D24 1.18475 0.00040 0.00710 0.00944 0.01721 1.20196 D25 -3.09547 0.00041 0.00154 0.00806 0.00541 -3.09006 D26 1.02658 0.00027 -0.00086 0.01191 0.01130 1.03788 D27 -0.97651 0.00027 0.00475 0.01334 0.02319 -0.95332 D28 1.18435 0.00043 0.00725 0.00964 0.01753 1.20188 D29 -0.97679 0.00029 0.00485 0.01349 0.02342 -0.95337 D30 -2.97987 0.00029 0.01046 0.01492 0.03531 -2.94457 D31 1.51101 0.00033 -0.00423 0.03015 0.02545 1.53645 D32 -1.25588 -0.00177 -0.04447 -0.07070 -0.11476 -1.37065 D33 -2.71035 0.00243 0.04702 0.01578 0.06032 -2.65003 D34 0.80594 0.00033 0.00678 -0.08506 -0.07989 0.72605 D35 -0.53755 -0.00186 -0.04193 0.00913 -0.03115 -0.56870 D36 2.97875 -0.00396 -0.08217 -0.09171 -0.17137 2.80738 D37 1.07709 -0.00013 -0.00585 0.04450 0.04005 1.11714 D38 2.97935 -0.00027 -0.02755 0.02596 -0.00141 2.97794 D39 -0.49592 0.00493 0.10220 0.16131 0.26467 -0.23126 D40 -1.68276 -0.00220 -0.04281 -0.05679 -0.09971 -1.78248 D41 0.21949 -0.00234 -0.06451 -0.07533 -0.14117 0.07832 D42 3.02740 0.00286 0.06524 0.06001 0.12491 -3.13087 Item Value Threshold Converged? Maximum Force 0.014688 0.000450 NO RMS Force 0.002274 0.000300 NO Maximum Displacement 0.347983 0.001800 NO RMS Displacement 0.081460 0.001200 NO Predicted change in Energy=-1.729444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788609 -1.224364 0.220552 2 1 0 -0.841564 -1.284789 1.315385 3 1 0 -1.261387 -2.126691 -0.186555 4 6 0 -1.489924 0.021029 -0.270186 5 1 0 -1.914676 -0.038219 -1.274423 6 6 0 -1.387721 1.209283 0.321605 7 1 0 -1.775628 2.123135 -0.124450 8 1 0 -0.962243 1.314630 1.315352 9 6 0 0.790178 -1.223380 -0.220689 10 1 0 0.843199 -1.283631 -1.315529 11 1 0 1.264066 -2.125156 0.186360 12 6 0 1.489860 0.022881 0.270200 13 1 0 1.914651 -0.035952 1.274449 14 6 0 1.386175 1.211103 -0.321467 15 1 0 1.772977 2.125369 0.124706 16 1 0 0.960853 1.316112 -1.315317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097777 0.000000 3 H 1.097018 1.772251 0.000000 4 C 1.511182 2.153965 2.161463 0.000000 5 H 2.215833 3.067997 2.443759 1.091978 0.000000 6 C 2.508343 2.739759 3.376820 1.331394 2.093143 7 H 3.506991 3.815697 4.281276 2.126433 2.452188 8 H 2.770421 2.602219 3.766684 2.113240 3.073152 9 C 1.639287 2.241847 2.241887 2.598051 3.135473 10 H 2.241842 3.124122 2.532710 2.870252 3.026321 11 H 2.241889 2.532704 2.552838 3.521222 4.073523 12 C 2.597981 2.870183 3.521171 3.028388 3.739045 13 H 3.135385 3.026217 4.073444 3.739021 4.600054 14 C 3.309830 3.724457 4.262471 3.113014 3.655756 15 H 4.218011 4.459004 5.232998 3.902654 4.498606 16 H 3.445799 4.115092 4.250335 2.962406 3.178766 6 7 8 9 10 6 C 0.000000 7 H 1.088376 0.000000 8 H 1.086123 1.840735 0.000000 9 C 3.309860 4.218031 3.445562 0.000000 10 H 3.724491 4.459034 4.114866 1.097778 0.000000 11 H 4.262481 5.233003 4.250083 1.097023 1.772277 12 C 3.112982 3.902592 2.962055 1.511189 2.153992 13 H 3.655705 4.498526 3.178407 2.215821 3.068013 14 C 2.847462 3.296607 2.864431 2.508401 2.739832 15 H 3.296664 3.557342 3.091337 3.507037 3.815763 16 H 2.864737 3.091566 3.258638 2.770624 2.602404 11 12 13 14 15 11 H 0.000000 12 C 2.161499 0.000000 13 H 2.443762 1.091982 0.000000 14 C 3.376896 1.331425 2.093175 0.000000 15 H 4.281326 2.126447 2.452201 1.088378 0.000000 16 H 3.766869 2.113329 3.073223 1.086123 1.840681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794526 -1.225672 -0.201377 2 1 0 0.874092 -1.286007 -1.294603 3 1 0 1.257863 -2.127713 0.217059 4 6 0 1.482911 0.020150 0.306290 5 1 0 1.883189 -0.038874 1.320543 6 6 0 1.394339 1.208368 -0.287767 7 1 0 1.770708 2.122448 0.167607 8 1 0 0.993051 1.313490 -1.291551 9 6 0 -0.794510 -1.225730 0.201395 10 1 0 -0.874064 -1.286071 1.294622 11 1 0 -1.257789 -2.127792 -0.217074 12 6 0 -1.482872 0.020103 -0.306298 13 1 0 -1.883113 -0.038955 -1.320569 14 6 0 -1.394356 1.208362 0.287753 15 1 0 -1.770801 2.122399 -0.167649 16 1 0 -0.993362 1.313596 1.291642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229972 3.3604190 2.1885945 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4072983114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000008 0.007730 -0.000017 Ang= -0.89 deg. 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 canonical form, NReq=19627039. 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) = -234.596780909 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013542349 0.006853922 -0.003978292 2 1 0.002172876 -0.000338186 -0.001181576 3 1 0.002141211 0.000014399 0.000596624 4 6 0.007713556 -0.010366486 -0.006918805 5 1 -0.001298514 0.000317415 0.001038054 6 6 -0.010348398 0.004602563 0.006368612 7 1 -0.001762943 -0.001410912 -0.000125211 8 1 0.001247911 0.000331053 -0.000400378 9 6 -0.013559419 0.006851704 0.003980757 10 1 -0.002169930 -0.000341308 0.001182675 11 1 -0.002141241 0.000016891 -0.000598453 12 6 -0.007697226 -0.010356277 0.006897072 13 1 0.001293105 0.000323807 -0.001039207 14 6 0.010366991 0.004592397 -0.006356161 15 1 0.001761605 -0.001410200 0.000131111 16 1 -0.001261932 0.000319216 0.000403179 ------------------------------------------------------------------- Cartesian Forces: Max 0.013559419 RMS 0.005207201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021611150 RMS 0.003044103 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-02 DEPred=-1.73D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 1.4270D+00 2.7965D+00 Trust test= 7.19D-01 RLast= 9.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00926 0.01537 0.02021 0.02069 Eigenvalues --- 0.02807 0.02929 0.04079 0.04986 0.05197 Eigenvalues --- 0.05787 0.05879 0.06451 0.06551 0.06676 Eigenvalues --- 0.07680 0.08246 0.08302 0.08544 0.09471 Eigenvalues --- 0.10251 0.12452 0.13031 0.14203 0.15393 Eigenvalues --- 0.15685 0.16976 0.21970 0.34752 0.34754 Eigenvalues --- 0.34807 0.34826 0.34828 0.34849 0.34951 Eigenvalues --- 0.34977 0.34978 0.35026 0.39938 0.40932 Eigenvalues --- 0.44403 0.46640 RFO step: Lambda=-1.46142575D-02 EMin= 5.69166729D-03 Quartic linear search produced a step of 0.41356. Iteration 1 RMS(Cart)= 0.05147018 RMS(Int)= 0.04088016 Iteration 2 RMS(Cart)= 0.04577868 RMS(Int)= 0.01086638 Iteration 3 RMS(Cart)= 0.01451649 RMS(Int)= 0.00372860 Iteration 4 RMS(Cart)= 0.00003315 RMS(Int)= 0.00372853 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00372853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 -0.00127 0.00207 0.00124 0.00331 2.07781 R2 2.07306 -0.00115 0.00223 0.00048 0.00272 2.07578 R3 2.85572 -0.00636 0.02039 0.04244 0.06346 2.91918 R4 3.09780 -0.02161 0.01129 -0.44310 -0.42983 2.66797 R5 2.06354 -0.00046 0.00049 -0.00148 -0.00099 2.06255 R6 2.51597 0.00496 -0.00902 -0.01446 -0.02298 2.49299 R7 2.05673 -0.00050 -0.00045 -0.00201 -0.00247 2.05427 R8 2.05248 0.00015 0.00013 -0.00007 0.00006 2.05254 R9 5.38092 0.00749 0.27056 0.26865 0.53727 5.91820 R10 2.07450 -0.00127 0.00207 0.00124 0.00331 2.07781 R11 2.07307 -0.00116 0.00224 0.00046 0.00269 2.07577 R12 2.85573 -0.00637 0.02040 0.04244 0.06346 2.91920 R13 2.06355 -0.00047 0.00049 -0.00149 -0.00100 2.06255 R14 2.51603 0.00493 -0.00903 -0.01465 -0.02317 2.49286 R15 2.05674 -0.00050 -0.00047 -0.00203 -0.00249 2.05424 R16 2.05248 0.00015 0.00012 -0.00008 0.00004 2.05252 A1 1.87973 0.00077 -0.01105 -0.03395 -0.04936 1.83037 A2 1.92500 0.00095 -0.01417 -0.02483 -0.04353 1.88147 A3 1.89119 -0.00211 0.01708 0.03985 0.05663 1.94781 A4 1.93622 -0.00062 -0.01852 -0.04377 -0.06491 1.87131 A5 1.89196 -0.00264 0.02640 0.00020 0.02727 1.91923 A6 1.93805 0.00348 0.00327 0.06191 0.06600 2.00405 A7 2.02022 0.00110 -0.00525 0.00711 -0.00137 2.01885 A8 2.15982 -0.00079 0.01565 -0.01324 0.00165 2.16147 A9 2.07951 -0.00005 0.00517 0.01115 0.01347 2.09298 A10 2.14105 -0.00019 0.00900 -0.00064 0.00615 2.14720 A11 2.12154 -0.00023 0.00075 -0.00752 -0.02398 2.09756 A12 1.54576 -0.00378 -0.04146 -0.05450 -0.09624 1.44952 A13 2.01879 0.00047 0.00789 0.01038 0.01686 2.03565 A14 1.82772 0.00325 0.00700 0.06682 0.07416 1.90188 A15 1.39484 0.00008 -0.05712 -0.04423 -0.10040 1.29444 A16 1.89118 -0.00211 0.01712 0.03993 0.05675 1.94793 A17 1.89195 -0.00265 0.02643 0.00023 0.02733 1.91929 A18 1.93796 0.00350 0.00329 0.06207 0.06617 2.00413 A19 1.87976 0.00077 -0.01106 -0.03400 -0.04943 1.83033 A20 1.92503 0.00094 -0.01417 -0.02488 -0.04359 1.88143 A21 1.93625 -0.00062 -0.01860 -0.04393 -0.06514 1.87111 A22 2.02019 0.00111 -0.00528 0.00715 -0.00137 2.01882 A23 2.15986 -0.00079 0.01565 -0.01324 0.00167 2.16153 A24 2.07952 -0.00005 0.00517 0.01111 0.01343 2.09295 A25 1.54573 -0.00377 -0.04148 -0.05454 -0.09629 1.44944 A26 1.82778 0.00325 0.00700 0.06676 0.07410 1.90188 A27 1.39513 0.00007 -0.05720 -0.04449 -0.10079 1.29434 A28 2.14103 -0.00019 0.00904 -0.00060 0.00621 2.14724 A29 2.12165 -0.00023 0.00064 -0.00772 -0.02434 2.09731 A30 2.01869 0.00047 0.00801 0.01057 0.01716 2.03585 D1 -2.65000 -0.00012 0.02495 0.05031 0.07206 -2.57794 D2 0.72611 -0.00145 -0.03308 0.02405 -0.01122 0.71489 D3 -0.56875 0.00105 -0.01281 -0.03597 -0.04673 -0.61548 D4 2.80736 -0.00028 -0.07085 -0.06223 -0.13001 2.67735 D5 1.53644 -0.00037 0.01059 -0.02357 -0.01403 1.52241 D6 -1.37064 -0.00169 -0.04744 -0.04983 -0.09731 -1.46794 D7 3.02571 -0.00169 0.01718 0.00253 0.01762 3.04333 D8 0.99035 -0.00004 0.00875 0.02114 0.02926 1.01962 D9 -1.14079 0.00027 0.01268 0.03632 0.04873 -1.09206 D10 0.99039 -0.00004 0.00877 0.02114 0.02928 1.01967 D11 -1.04497 0.00161 0.00034 0.03975 0.04092 -1.00405 D12 3.10708 0.00193 0.00427 0.05493 0.06039 -3.11572 D13 -1.14077 0.00027 0.01264 0.03624 0.04859 -1.09217 D14 3.10706 0.00192 0.00421 0.05485 0.06023 -3.11589 D15 0.97592 0.00223 0.00813 0.07004 0.07970 1.05562 D16 2.97785 0.00099 -0.00059 -0.00829 -0.00880 2.96905 D17 -0.23100 0.00188 0.10933 0.03353 0.14121 -0.08979 D18 1.11709 -0.00039 0.01656 -0.05227 -0.03547 1.08162 D19 0.07826 -0.00052 -0.05844 -0.03473 -0.09349 -0.01523 D20 -3.13059 0.00037 0.05148 0.00709 0.05653 -3.07406 D21 -1.78250 -0.00190 -0.04129 -0.07871 -0.12015 -1.90265 D22 -0.93478 -0.00076 -0.00024 0.00094 -0.01109 -0.94587 D23 -3.09003 0.00009 0.00220 0.00825 0.00448 -3.08555 D24 1.20196 -0.00016 0.00712 0.01170 0.01836 1.22032 D25 -3.09006 0.00009 0.00224 0.00826 0.00452 -3.08554 D26 1.03788 0.00095 0.00467 0.01557 0.02009 1.05797 D27 -0.95332 0.00070 0.00959 0.01902 0.03397 -0.91935 D28 1.20188 -0.00015 0.00725 0.01187 0.01864 1.22052 D29 -0.95337 0.00070 0.00969 0.01918 0.03420 -0.91916 D30 -2.94457 0.00045 0.01460 0.02263 0.04808 -2.89648 D31 1.53645 -0.00037 0.01052 -0.02367 -0.01421 1.52224 D32 -1.37065 -0.00170 -0.04746 -0.04990 -0.09742 -1.46806 D33 -2.65003 -0.00012 0.02495 0.05038 0.07210 -2.57793 D34 0.72605 -0.00145 -0.03304 0.02415 -0.01110 0.71495 D35 -0.56870 0.00105 -0.01288 -0.03611 -0.04693 -0.61563 D36 2.80738 -0.00028 -0.07087 -0.06234 -0.13013 2.67725 D37 1.11714 -0.00039 0.01656 -0.05229 -0.03548 1.08166 D38 2.97794 0.00098 -0.00058 -0.00841 -0.00891 2.96903 D39 -0.23126 0.00189 0.10945 0.03382 0.14159 -0.08966 D40 -1.78248 -0.00190 -0.04124 -0.07872 -0.12009 -1.90256 D41 0.07832 -0.00052 -0.05838 -0.03483 -0.09352 -0.01520 D42 -3.13087 0.00038 0.05166 0.00739 0.05698 -3.07389 Item Value Threshold Converged? Maximum Force 0.021611 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.398454 0.001800 NO RMS Displacement 0.093841 0.001200 NO Predicted change in Energy=-1.158665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676158 -1.188690 0.200296 2 1 0 -0.774410 -1.238996 1.294271 3 1 0 -1.176186 -2.094085 -0.169623 4 6 0 -1.499257 0.022042 -0.292581 5 1 0 -1.953295 -0.085044 -1.279321 6 6 0 -1.532681 1.187782 0.324116 7 1 0 -1.986318 2.075052 -0.110271 8 1 0 -1.028205 1.315873 1.277441 9 6 0 0.677594 -1.187768 -0.200478 10 1 0 0.776042 -1.237876 -1.294446 11 1 0 1.178903 -2.092461 0.169403 12 6 0 1.499208 0.023926 0.292546 13 1 0 1.953269 -0.082699 1.279324 14 6 0 1.531301 1.189717 -0.323970 15 1 0 1.983830 2.077480 0.110529 16 1 0 1.026568 1.317106 -1.277244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099530 0.000000 3 H 1.098457 1.742293 0.000000 4 C 1.544763 2.152607 2.144174 0.000000 5 H 2.244633 3.056918 2.423132 1.091455 0.000000 6 C 2.529147 2.721292 3.337891 1.319236 2.089979 7 H 3.530578 3.797943 4.247533 2.117856 2.456376 8 H 2.749003 2.567499 3.707250 2.088267 3.058659 9 C 1.411830 2.084518 2.063701 2.492149 3.049833 10 H 2.084600 3.017509 2.410293 2.787133 2.962858 11 H 2.063736 2.410221 2.379367 3.443413 3.992391 12 C 2.492221 2.787071 3.443443 3.055023 3.795051 13 H 3.049820 2.962681 3.992318 3.794969 4.669894 14 C 3.287028 3.719363 4.258834 3.247882 3.831465 15 H 4.213249 4.473047 5.240815 4.064384 4.702037 16 H 3.370670 4.048441 4.208940 3.004421 3.293268 6 7 8 9 10 6 C 0.000000 7 H 1.087072 0.000000 8 H 1.086155 1.849345 0.000000 9 C 3.286907 4.213141 3.370789 0.000000 10 H 3.719377 4.473074 4.048647 1.099531 0.000000 11 H 4.258711 5.240706 4.209016 1.098449 1.742258 12 C 3.247755 4.064267 3.004490 1.544773 2.152593 13 H 3.831239 4.701830 3.293204 2.244624 3.056892 14 C 3.131774 3.633611 3.021838 2.529131 2.721296 15 H 3.633598 3.976284 3.318747 3.530556 3.797933 16 H 3.021728 3.318703 3.278492 2.748746 2.567294 11 12 13 14 15 11 H 0.000000 12 C 2.144027 0.000000 13 H 2.422954 1.091454 0.000000 14 C 3.337708 1.319163 2.089893 0.000000 15 H 4.247326 2.117799 2.456296 1.087058 0.000000 16 H 3.706904 2.088048 3.058475 1.086147 1.849442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680115 -1.193350 -0.189489 2 1 0 0.795976 -1.243503 -1.281746 3 1 0 1.174755 -2.098430 0.188360 4 6 0 1.494353 0.017908 0.316638 5 1 0 1.932543 -0.088944 1.310542 6 6 0 1.536886 1.183719 -0.299364 7 1 0 1.982872 2.071266 0.142319 8 1 0 1.047712 1.311539 -1.260667 9 6 0 -0.679904 -1.193388 0.189471 10 1 0 -0.795891 -1.243649 1.281712 11 1 0 -1.174581 -2.098395 -0.188482 12 6 0 -1.494318 0.017782 -0.316615 13 1 0 -1.932384 -0.089078 -1.310572 14 6 0 -1.537120 1.183502 0.299384 15 1 0 -1.983215 2.070989 -0.142275 16 1 0 -1.047864 1.311163 1.260657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7045617 3.1860855 2.1500189 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6813391358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000353 -0.000025 Ang= -0.04 deg. 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 canonical form, NReq=19627039. 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) = -234.590467083 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.098120649 0.009489314 0.024009958 2 1 0.001519016 0.001036790 0.000914724 3 1 -0.000011658 -0.001965620 0.000597260 4 6 0.010498798 -0.021866607 -0.008540333 5 1 -0.000884319 -0.000125323 0.000466255 6 6 -0.000607198 0.012286660 0.007675197 7 1 -0.003756746 -0.001071203 0.001152105 8 1 -0.001428488 0.002155924 0.001347300 9 6 0.098142298 0.009621242 -0.024006670 10 1 -0.001531313 0.001036880 -0.000915258 11 1 0.000004051 -0.001980633 -0.000597942 12 6 -0.010479940 -0.021947599 0.008598507 13 1 0.000888735 -0.000131737 -0.000464231 14 6 0.000573495 0.012334243 -0.007721054 15 1 0.003759149 -0.001056835 -0.001158289 16 1 0.001434768 0.002184502 -0.001357531 ------------------------------------------------------------------- Cartesian Forces: Max 0.098142298 RMS 0.021608951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085609380 RMS 0.009977798 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 6.31D-03 DEPred=-1.16D-02 R=-5.45D-01 Trust test=-5.45D-01 RLast= 8.72D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57162. Iteration 1 RMS(Cart)= 0.04117462 RMS(Int)= 0.01177614 Iteration 2 RMS(Cart)= 0.01617054 RMS(Int)= 0.00062131 Iteration 3 RMS(Cart)= 0.00008913 RMS(Int)= 0.00061918 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07781 0.00073 -0.00189 0.00000 -0.00189 2.07592 R2 2.07578 0.00142 -0.00155 0.00000 -0.00155 2.07423 R3 2.91918 -0.01280 -0.03627 0.00000 -0.03633 2.88285 R4 2.66797 0.08561 0.24570 0.00000 0.24538 2.91336 R5 2.06255 -0.00004 0.00057 0.00000 0.00057 2.06312 R6 2.49299 0.01365 0.01313 0.00000 0.01304 2.50603 R7 2.05427 0.00023 0.00141 0.00000 0.00141 2.05568 R8 2.05254 0.00078 -0.00003 0.00000 -0.00003 2.05250 R9 5.91820 0.01094 -0.30712 0.00000 -0.30681 5.61139 R10 2.07781 0.00073 -0.00189 0.00000 -0.00189 2.07592 R11 2.07577 0.00143 -0.00154 0.00000 -0.00154 2.07423 R12 2.91920 -0.01281 -0.03628 0.00000 -0.03633 2.88286 R13 2.06255 -0.00004 0.00057 0.00000 0.00057 2.06312 R14 2.49286 0.01374 0.01325 0.00000 0.01315 2.50601 R15 2.05424 0.00024 0.00143 0.00000 0.00143 2.05567 R16 2.05252 0.00078 -0.00003 0.00000 -0.00003 2.05249 A1 1.83037 -0.00060 0.02821 0.00000 0.02897 1.85935 A2 1.88147 0.00459 0.02488 0.00000 0.02588 1.90735 A3 1.94781 -0.00106 -0.03237 0.00000 -0.03237 1.91544 A4 1.87131 0.00123 0.03710 0.00000 0.03766 1.90898 A5 1.91923 0.00347 -0.01559 0.00000 -0.01585 1.90338 A6 2.00405 -0.00700 -0.03773 0.00000 -0.03779 1.96627 A7 2.01885 0.00192 0.00079 0.00000 0.00134 2.02018 A8 2.16147 -0.00200 -0.00094 0.00000 -0.00123 2.16024 A9 2.09298 0.00033 -0.00770 0.00000 -0.00722 2.08576 A10 2.14720 -0.00019 -0.00351 0.00000 -0.00347 2.14373 A11 2.09756 0.00153 0.01371 0.00000 0.01612 2.11368 A12 1.44952 0.00535 0.05501 0.00000 0.05521 1.50473 A13 2.03565 -0.00098 -0.00964 0.00000 -0.00988 2.02577 A14 1.90188 -0.00306 -0.04239 0.00000 -0.04246 1.85943 A15 1.29444 0.00210 0.05739 0.00000 0.05741 1.35185 A16 1.94793 -0.00106 -0.03244 0.00000 -0.03244 1.91548 A17 1.91929 0.00347 -0.01562 0.00000 -0.01588 1.90341 A18 2.00413 -0.00702 -0.03782 0.00000 -0.03788 1.96625 A19 1.83033 -0.00060 0.02826 0.00000 0.02902 1.85935 A20 1.88143 0.00460 0.02492 0.00000 0.02592 1.90736 A21 1.87111 0.00125 0.03724 0.00000 0.03780 1.90891 A22 2.01882 0.00192 0.00078 0.00000 0.00133 2.02015 A23 2.16153 -0.00202 -0.00096 0.00000 -0.00125 2.16028 A24 2.09295 0.00035 -0.00768 0.00000 -0.00720 2.08574 A25 1.44944 0.00534 0.05504 0.00000 0.05524 1.50468 A26 1.90188 -0.00306 -0.04236 0.00000 -0.04242 1.85946 A27 1.29434 0.00212 0.05761 0.00000 0.05764 1.35199 A28 2.14724 -0.00019 -0.00355 0.00000 -0.00350 2.14373 A29 2.09731 0.00155 0.01391 0.00000 0.01633 2.11365 A30 2.03585 -0.00099 -0.00981 0.00000 -0.01005 2.02580 D1 -2.57794 0.00111 -0.04119 0.00000 -0.04059 -2.61853 D2 0.71489 -0.00081 0.00641 0.00000 0.00686 0.72175 D3 -0.61548 0.00315 0.02671 0.00000 0.02626 -0.58922 D4 2.67735 0.00123 0.07432 0.00000 0.07372 2.75106 D5 1.52241 0.00389 0.00802 0.00000 0.00819 1.53061 D6 -1.46794 0.00197 0.05562 0.00000 0.05565 -1.41230 D7 3.04333 0.00235 -0.01007 0.00000 -0.00954 3.03379 D8 1.01962 0.00159 -0.01673 0.00000 -0.01657 1.00305 D9 -1.09206 0.00225 -0.02785 0.00000 -0.02782 -1.11988 D10 1.01967 0.00158 -0.01674 0.00000 -0.01658 1.00309 D11 -1.00405 0.00082 -0.02339 0.00000 -0.02361 -1.02765 D12 -3.11572 0.00148 -0.03452 0.00000 -0.03486 3.13260 D13 -1.09217 0.00226 -0.02778 0.00000 -0.02774 -1.11991 D14 -3.11589 0.00149 -0.03443 0.00000 -0.03477 3.13253 D15 1.05562 0.00216 -0.04556 0.00000 -0.04602 1.00960 D16 2.96905 0.00591 0.00503 0.00000 0.00507 2.97411 D17 -0.08979 0.00051 -0.08072 0.00000 -0.08047 -0.17025 D18 1.08162 0.00614 0.02028 0.00000 0.02036 1.10199 D19 -0.01523 0.00379 0.05344 0.00000 0.05348 0.03825 D20 -3.07406 -0.00161 -0.03231 0.00000 -0.03205 -3.10612 D21 -1.90265 0.00402 0.06868 0.00000 0.06878 -1.83388 D22 -0.94587 0.00287 0.00634 0.00000 0.00857 -0.93730 D23 -3.08555 0.00153 -0.00256 0.00000 -0.00142 -3.08697 D24 1.22032 0.00157 -0.01049 0.00000 -0.01034 1.20998 D25 -3.08554 0.00153 -0.00258 0.00000 -0.00144 -3.08698 D26 1.05797 0.00020 -0.01148 0.00000 -0.01142 1.04655 D27 -0.91935 0.00024 -0.01942 0.00000 -0.02034 -0.93969 D28 1.22052 0.00156 -0.01065 0.00000 -0.01049 1.21003 D29 -0.91916 0.00022 -0.01955 0.00000 -0.02047 -0.93963 D30 -2.89648 0.00026 -0.02748 0.00000 -0.02939 -2.92587 D31 1.52224 0.00390 0.00812 0.00000 0.00830 1.53054 D32 -1.46806 0.00198 0.05569 0.00000 0.05571 -1.41235 D33 -2.57793 0.00110 -0.04122 0.00000 -0.04062 -2.61854 D34 0.71495 -0.00082 0.00634 0.00000 0.00680 0.72175 D35 -0.61563 0.00315 0.02682 0.00000 0.02637 -0.58926 D36 2.67725 0.00123 0.07438 0.00000 0.07378 2.75103 D37 1.08166 0.00614 0.02028 0.00000 0.02036 1.10203 D38 2.96903 0.00590 0.00509 0.00000 0.00513 2.97416 D39 -0.08966 0.00050 -0.08094 0.00000 -0.08068 -0.17034 D40 -1.90256 0.00402 0.06864 0.00000 0.06873 -1.83383 D41 -0.01520 0.00379 0.05346 0.00000 0.05350 0.03830 D42 -3.07389 -0.00161 -0.03257 0.00000 -0.03231 -3.10619 Item Value Threshold Converged? Maximum Force 0.085609 0.000450 NO RMS Force 0.009978 0.000300 NO Maximum Displacement 0.227712 0.001800 NO RMS Displacement 0.053847 0.001200 NO Predicted change in Energy=-7.045979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740378 -1.210655 0.211859 2 1 0 -0.813329 -1.266448 1.306541 3 1 0 -1.224558 -2.114471 -0.179915 4 6 0 -1.493405 0.021095 -0.281102 5 1 0 -1.930641 -0.057928 -1.278351 6 6 0 -1.450247 1.201651 0.321442 7 1 0 -1.865911 2.104698 -0.120233 8 1 0 -0.991855 1.316034 1.299443 9 6 0 0.741888 -1.209695 -0.212015 10 1 0 0.814960 -1.265305 -1.306699 11 1 0 1.227248 -2.112899 0.179711 12 6 0 1.493347 0.022961 0.281097 13 1 0 1.930615 -0.055630 1.278369 14 6 0 1.448774 1.203524 -0.321299 15 1 0 1.863330 2.107019 0.120490 16 1 0 0.990367 1.317407 -1.299347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098528 0.000000 3 H 1.097634 1.760058 0.000000 4 C 1.525538 2.154270 2.154799 0.000000 5 H 2.228504 3.064404 2.436080 1.091754 0.000000 6 C 2.516971 2.732691 3.361393 1.326135 2.092046 7 H 3.516913 3.808969 4.268054 2.122744 2.454054 8 H 2.762289 2.588656 3.743130 2.103935 3.068243 9 C 1.541681 2.174381 2.164846 2.552675 3.099363 10 H 2.174415 3.079018 2.479992 2.834646 2.999481 11 H 2.164862 2.479955 2.478041 3.488299 4.039940 12 C 2.552671 2.834584 3.488289 3.039203 3.763259 13 H 3.099311 2.999351 4.039869 3.763210 4.630996 14 C 3.302257 3.723941 4.263307 3.171147 3.731978 15 H 4.218365 4.466711 5.238919 3.972408 4.586716 16 H 3.416185 4.089044 4.235187 2.981001 3.228664 6 7 8 9 10 6 C 0.000000 7 H 1.087818 0.000000 8 H 1.086137 1.844300 0.000000 9 C 3.302215 4.218322 3.416091 0.000000 10 H 3.723960 4.466731 4.088993 1.098529 0.000000 11 H 4.263251 5.238867 4.235068 1.097634 1.760060 12 C 3.171070 3.972318 2.980821 1.525546 2.154283 13 H 3.731849 4.586580 3.228427 2.228494 3.064405 14 C 2.969418 3.440884 2.931917 2.516994 2.732737 15 H 3.440911 3.737003 3.188678 3.516928 3.809005 16 H 2.932056 3.188802 3.268473 2.762296 2.588672 11 12 13 14 15 11 H 0.000000 12 C 2.154759 0.000000 13 H 2.436007 1.091756 0.000000 14 C 3.361361 1.326121 2.092027 0.000000 15 H 4.267999 2.122729 2.454030 1.087813 0.000000 16 H 3.743090 2.103897 3.068211 1.086133 1.844312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745251 -1.213309 -0.197224 2 1 0 0.839893 -1.268985 -1.290251 3 1 0 1.222195 -2.116822 0.204012 4 6 0 1.487538 0.018919 0.310604 5 1 0 1.905004 -0.059869 1.316309 6 6 0 1.455515 1.199484 -0.292618 7 1 0 1.861742 2.102785 0.157242 8 1 0 1.016492 1.313617 -1.279495 9 6 0 -0.745114 -1.213379 0.197228 10 1 0 -0.839801 -1.269106 1.290249 11 1 0 -1.222013 -2.116887 -0.204072 12 6 0 -1.487502 0.018799 -0.310601 13 1 0 -1.904892 -0.060026 -1.316336 14 6 0 -1.455661 1.199354 0.292617 15 1 0 -1.862004 2.102596 -0.157247 16 1 0 -1.016779 1.313487 1.279552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895663 3.2884081 2.1722088 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8185609692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000243 -0.000018 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000123 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.600407036 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017432312 0.007890567 0.002765003 2 1 0.001858006 0.000251131 -0.000452703 3 1 0.001357441 -0.000778265 0.000656030 4 6 0.008762754 -0.014689162 -0.007120205 5 1 -0.001140512 0.000160891 0.000852353 6 6 -0.006337350 0.007343228 0.006642440 7 1 -0.002595531 -0.001223063 0.000366880 8 1 0.000232961 0.001033575 0.000174546 9 6 0.017431301 0.007920899 -0.002761710 10 1 -0.001860996 0.000249333 0.000453261 11 1 -0.001360453 -0.000783417 -0.000657624 12 6 -0.008744024 -0.014716557 0.007130415 13 1 0.001139465 0.000162228 -0.000852193 14 6 0.006332084 0.007356347 -0.006654217 15 1 0.002595687 -0.001216554 -0.000366242 16 1 -0.000238521 0.001038818 -0.000176033 ------------------------------------------------------------------- Cartesian Forces: Max 0.017432312 RMS 0.006034983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008520176 RMS 0.002369439 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.01145 0.01515 0.02013 0.02056 Eigenvalues --- 0.02861 0.03962 0.04754 0.04974 0.05034 Eigenvalues --- 0.05691 0.05739 0.06169 0.06470 0.07307 Eigenvalues --- 0.08099 0.08379 0.08832 0.09137 0.09834 Eigenvalues --- 0.10568 0.12675 0.14015 0.15525 0.15784 Eigenvalues --- 0.16852 0.20415 0.21942 0.34752 0.34753 Eigenvalues --- 0.34799 0.34826 0.34828 0.34875 0.34914 Eigenvalues --- 0.34977 0.34978 0.35052 0.38562 0.40965 Eigenvalues --- 0.44403 0.45017 RFO step: Lambda=-4.59283984D-03 EMin= 6.74061417D-03 Quartic linear search produced a step of -0.00417. Iteration 1 RMS(Cart)= 0.04159411 RMS(Int)= 0.00900149 Iteration 2 RMS(Cart)= 0.01267802 RMS(Int)= 0.00057061 Iteration 3 RMS(Cart)= 0.00003113 RMS(Int)= 0.00057031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07592 -0.00059 -0.00001 -0.00175 -0.00175 2.07416 R2 2.07423 -0.00019 0.00000 -0.00055 -0.00056 2.07367 R3 2.88285 -0.00852 -0.00011 -0.00756 -0.00761 2.87524 R4 2.91336 0.00802 0.00077 0.03364 0.03443 2.94779 R5 2.06312 -0.00033 0.00000 -0.00082 -0.00082 2.06229 R6 2.50603 0.00844 0.00004 0.01617 0.01616 2.52219 R7 2.05568 -0.00017 0.00000 -0.00107 -0.00106 2.05461 R8 2.05250 0.00036 0.00000 0.00158 0.00158 2.05408 R9 5.61139 0.00771 -0.00096 0.28866 0.28767 5.89906 R10 2.07592 -0.00059 -0.00001 -0.00175 -0.00175 2.07416 R11 2.07423 -0.00019 0.00000 -0.00055 -0.00055 2.07367 R12 2.88286 -0.00852 -0.00011 -0.00757 -0.00761 2.87525 R13 2.06312 -0.00033 0.00000 -0.00082 -0.00082 2.06230 R14 2.50601 0.00846 0.00004 0.01623 0.01622 2.52222 R15 2.05567 -0.00017 0.00000 -0.00108 -0.00107 2.05459 R16 2.05249 0.00036 0.00000 0.00158 0.00158 2.05407 A1 1.85935 0.00039 0.00009 -0.00090 -0.00085 1.85850 A2 1.90735 0.00167 0.00007 0.00755 0.00775 1.91510 A3 1.91544 -0.00175 -0.00010 -0.00277 -0.00287 1.91257 A4 1.90898 -0.00012 0.00011 -0.00131 -0.00116 1.90782 A5 1.90338 -0.00077 -0.00005 0.00355 0.00366 1.90705 A6 1.96627 0.00057 -0.00012 -0.00587 -0.00626 1.96000 A7 2.02018 0.00123 0.00000 0.00240 0.00139 2.02157 A8 2.16024 -0.00083 0.00000 0.00646 0.00523 2.16546 A9 2.08576 -0.00014 -0.00003 0.00599 0.00495 2.09071 A10 2.14373 -0.00001 -0.00001 -0.00219 -0.00188 2.14185 A11 2.11368 -0.00002 0.00003 -0.00155 -0.00390 2.10979 A12 1.50473 -0.00135 0.00017 -0.04336 -0.04318 1.46155 A13 2.02577 0.00002 -0.00003 0.00388 0.00425 2.03002 A14 1.85943 0.00161 -0.00013 0.04170 0.04136 1.90079 A15 1.35185 0.00090 0.00018 -0.04874 -0.04802 1.30383 A16 1.91548 -0.00175 -0.00010 -0.00276 -0.00286 1.91263 A17 1.90341 -0.00077 -0.00005 0.00356 0.00367 1.90708 A18 1.96625 0.00057 -0.00012 -0.00584 -0.00624 1.96002 A19 1.85935 0.00039 0.00009 -0.00092 -0.00087 1.85848 A20 1.90736 0.00167 0.00007 0.00754 0.00774 1.91510 A21 1.90891 -0.00012 0.00011 -0.00133 -0.00118 1.90774 A22 2.02015 0.00123 0.00000 0.00238 0.00136 2.02152 A23 2.16028 -0.00084 0.00000 0.00645 0.00521 2.16549 A24 2.08574 -0.00013 -0.00003 0.00602 0.00498 2.09072 A25 1.50468 -0.00135 0.00017 -0.04338 -0.04320 1.46148 A26 1.85946 0.00161 -0.00013 0.04167 0.04133 1.90079 A27 1.35199 0.00089 0.00018 -0.04890 -0.04819 1.30380 A28 2.14373 -0.00001 -0.00001 -0.00217 -0.00186 2.14187 A29 2.11365 -0.00001 0.00003 -0.00165 -0.00400 2.10965 A30 2.02580 0.00002 -0.00003 0.00397 0.00433 2.03013 D1 -2.61853 0.00024 -0.00013 0.00992 0.00975 -2.60878 D2 0.72175 -0.00127 0.00002 -0.07648 -0.07636 0.64539 D3 -0.58922 0.00157 0.00009 0.01237 0.01247 -0.57675 D4 2.75106 0.00007 0.00023 -0.07403 -0.07364 2.67742 D5 1.53061 0.00089 0.00002 0.01204 0.01215 1.54275 D6 -1.41230 -0.00062 0.00017 -0.07436 -0.07397 -1.48626 D7 3.03379 -0.00045 -0.00003 0.05068 0.05072 3.08451 D8 1.00305 0.00052 -0.00005 0.05130 0.05128 1.05433 D9 -1.11988 0.00083 -0.00009 0.05436 0.05433 -1.06555 D10 1.00309 0.00051 -0.00005 0.05129 0.05127 1.05436 D11 -1.02765 0.00148 -0.00007 0.05191 0.05183 -0.97583 D12 3.13260 0.00180 -0.00011 0.05497 0.05488 -3.09570 D13 -1.11991 0.00083 -0.00009 0.05435 0.05432 -1.06559 D14 3.13253 0.00180 -0.00011 0.05497 0.05488 -3.09577 D15 1.00960 0.00212 -0.00014 0.05803 0.05793 1.06754 D16 2.97411 0.00258 0.00002 0.03951 0.03961 3.01372 D17 -0.17025 0.00134 -0.00025 0.10438 0.10403 -0.06623 D18 1.10199 0.00154 0.00006 0.01827 0.01838 1.12037 D19 0.03825 0.00088 0.00017 -0.04957 -0.04934 -0.01109 D20 -3.10612 -0.00036 -0.00010 0.01530 0.01507 -3.09104 D21 -1.83388 -0.00016 0.00021 -0.07081 -0.07057 -1.90444 D22 -0.93730 0.00026 0.00001 0.01125 0.00964 -0.92766 D23 -3.08697 0.00050 -0.00001 0.02224 0.02139 -3.06557 D24 1.20998 0.00046 -0.00003 0.03382 0.03385 1.24383 D25 -3.08698 0.00050 -0.00001 0.02225 0.02140 -3.06558 D26 1.04655 0.00075 -0.00004 0.03324 0.03315 1.07969 D27 -0.93969 0.00070 -0.00006 0.04482 0.04561 -0.89409 D28 1.21003 0.00046 -0.00003 0.03389 0.03391 1.24394 D29 -0.93963 0.00070 -0.00006 0.04488 0.04566 -0.89397 D30 -2.92587 0.00066 -0.00008 0.05646 0.05812 -2.86775 D31 1.53054 0.00089 0.00002 0.01198 0.01209 1.54263 D32 -1.41235 -0.00062 0.00017 -0.07438 -0.07398 -1.48634 D33 -2.61854 0.00023 -0.00013 0.00989 0.00972 -2.60883 D34 0.72175 -0.00127 0.00002 -0.07647 -0.07636 0.64539 D35 -0.58926 0.00157 0.00009 0.01229 0.01239 -0.57686 D36 2.75103 0.00007 0.00023 -0.07407 -0.07368 2.67735 D37 1.10203 0.00154 0.00006 0.01825 0.01837 1.12040 D38 2.97416 0.00258 0.00002 0.03944 0.03955 3.01370 D39 -0.17034 0.00134 -0.00025 0.10455 0.10419 -0.06615 D40 -1.83383 -0.00016 0.00021 -0.07078 -0.07054 -1.90436 D41 0.03830 0.00088 0.00017 -0.04959 -0.04936 -0.01106 D42 -3.10619 -0.00036 -0.00010 0.01551 0.01528 -3.09091 Item Value Threshold Converged? Maximum Force 0.008520 0.000450 NO RMS Force 0.002369 0.000300 NO Maximum Displacement 0.219159 0.001800 NO RMS Displacement 0.050313 0.001200 NO Predicted change in Energy=-2.779918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746083 -1.198921 0.224792 2 1 0 -0.800286 -1.228513 1.320653 3 1 0 -1.232193 -2.114236 -0.135832 4 6 0 -1.506174 0.012529 -0.294480 5 1 0 -1.964231 -0.099589 -1.278650 6 6 0 -1.529157 1.199033 0.316315 7 1 0 -1.981843 2.081088 -0.129976 8 1 0 -1.038000 1.342448 1.275326 9 6 0 0.747579 -1.197948 -0.224947 10 1 0 0.801883 -1.227376 -1.320808 11 1 0 1.234898 -2.112648 0.135609 12 6 0 1.506158 0.014394 0.294474 13 1 0 1.964245 -0.097285 1.278685 14 6 0 1.527740 1.201008 -0.316194 15 1 0 1.979304 2.083569 0.130209 16 1 0 1.036365 1.343806 -1.275183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097600 0.000000 3 H 1.097339 1.758521 0.000000 4 C 1.521510 2.155718 2.150200 0.000000 5 H 2.225478 3.063595 2.429139 1.091318 0.000000 6 C 2.524235 2.726339 3.357137 1.334688 2.102289 7 H 3.522984 3.801823 4.261778 2.128910 2.464774 8 H 2.765392 2.582325 3.738682 2.110015 3.075738 9 C 1.559901 2.187625 2.183351 2.559197 3.109758 10 H 2.187667 3.089379 2.515582 2.813866 2.987485 11 H 2.183377 2.515551 2.481979 3.494972 4.035711 12 C 2.559214 2.813813 3.494967 3.069367 3.811996 13 H 3.109690 2.987319 4.035612 3.811918 4.687526 14 C 3.350014 3.741864 4.317476 3.258464 3.848602 15 H 4.267485 4.484771 5.292075 4.076534 4.722556 16 H 3.448552 4.090047 4.289817 3.032917 3.329712 6 7 8 9 10 6 C 0.000000 7 H 1.087254 0.000000 8 H 1.086970 1.846970 0.000000 9 C 3.349926 4.267416 3.448583 0.000000 10 H 3.741842 4.484768 4.090120 1.097600 0.000000 11 H 4.317393 5.292010 4.289838 1.097341 1.758511 12 C 3.258371 4.076460 3.032909 1.521517 2.155722 13 H 3.848435 4.722419 3.329613 2.225455 3.063586 14 C 3.121648 3.623035 3.022575 2.524275 2.726384 15 H 3.623029 3.969683 3.311295 3.523016 3.801859 16 H 3.022537 3.311293 3.287566 2.765304 2.582256 11 12 13 14 15 11 H 0.000000 12 C 2.150146 0.000000 13 H 2.429045 1.091324 0.000000 14 C 3.357112 1.334704 2.102318 0.000000 15 H 4.261738 2.128929 2.464822 1.087244 0.000000 16 H 3.738559 2.109945 3.075703 1.086968 1.847027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751125 -1.201710 -0.210314 2 1 0 0.826630 -1.231200 -1.304916 3 1 0 1.230749 -2.116721 0.159644 4 6 0 1.500173 0.010216 0.323685 5 1 0 1.939096 -0.101654 1.316563 6 6 0 1.534225 1.196772 -0.286493 7 1 0 1.977564 2.079103 0.168550 8 1 0 1.061698 1.339917 -1.254859 9 6 0 -0.750993 -1.201761 0.210319 10 1 0 -0.826559 -1.231291 1.304917 11 1 0 -1.230603 -2.116765 -0.159680 12 6 0 -1.500148 0.010105 -0.323687 13 1 0 -1.938951 -0.101821 -1.316618 14 6 0 -1.534384 1.196668 0.286502 15 1 0 -1.977781 2.078954 -0.168549 16 1 0 -1.061831 1.339737 1.254865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274334 3.1202541 2.1083963 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1423187464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002003 0.000003 Ang= 0.23 deg. 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 canonical form, NReq=19627039. 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) = -234.603760609 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006955703 0.006621029 -0.000919982 2 1 0.001819966 0.000696841 -0.000232381 3 1 0.001768127 -0.000891442 0.000016073 4 6 0.004344495 -0.005491208 0.000931553 5 1 -0.000412842 0.000801107 0.000403132 6 6 -0.000756297 -0.001069549 -0.000310605 7 1 -0.002634498 -0.001200927 0.000314138 8 1 -0.001545937 0.000530822 0.000495495 9 6 0.006961886 0.006634152 0.000921562 10 1 -0.001825413 0.000695657 0.000232069 11 1 -0.001773101 -0.000897022 -0.000016987 12 6 -0.004338060 -0.005480963 -0.000928617 13 1 0.000414854 0.000803624 -0.000406803 14 6 0.000743915 -0.001105015 0.000315982 15 1 0.002636870 -0.001192466 -0.000316070 16 1 0.001551737 0.000545360 -0.000498560 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961886 RMS 0.002622329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007236611 RMS 0.001517175 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.35D-03 DEPred=-2.78D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.2000D+00 1.3734D+00 Trust test= 1.21D+00 RLast= 4.58D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.01144 0.01499 0.01998 0.02032 Eigenvalues --- 0.02829 0.03916 0.04809 0.04983 0.05048 Eigenvalues --- 0.05472 0.05673 0.05954 0.06353 0.07292 Eigenvalues --- 0.07934 0.08089 0.08554 0.09184 0.09792 Eigenvalues --- 0.11052 0.12696 0.13721 0.15788 0.15936 Eigenvalues --- 0.16523 0.21900 0.29862 0.34741 0.34752 Eigenvalues --- 0.34800 0.34826 0.34828 0.34870 0.34946 Eigenvalues --- 0.34977 0.34978 0.35280 0.37680 0.41059 Eigenvalues --- 0.44403 0.52278 RFO step: Lambda=-2.35395803D-03 EMin= 5.45803581D-03 Quartic linear search produced a step of 0.97471. Iteration 1 RMS(Cart)= 0.07248563 RMS(Int)= 0.02111903 Iteration 2 RMS(Cart)= 0.02978110 RMS(Int)= 0.00140640 Iteration 3 RMS(Cart)= 0.00017995 RMS(Int)= 0.00140241 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00140241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07416 -0.00034 -0.00171 0.00009 -0.00162 2.07254 R2 2.07367 -0.00005 -0.00054 0.00089 0.00034 2.07402 R3 2.87524 -0.00724 -0.00742 -0.01194 -0.01887 2.85637 R4 2.94779 -0.00055 0.03356 -0.00106 0.03243 2.98022 R5 2.06229 -0.00027 -0.00080 -0.00065 -0.00145 2.06084 R6 2.52219 -0.00186 0.01575 -0.02425 -0.00891 2.51328 R7 2.05461 -0.00001 -0.00104 0.00012 -0.00092 2.05370 R8 2.05408 -0.00019 0.00154 -0.00168 -0.00014 2.05393 R9 5.89906 0.00494 0.28040 0.12672 0.40703 6.30609 R10 2.07416 -0.00034 -0.00171 0.00009 -0.00162 2.07254 R11 2.07367 -0.00005 -0.00054 0.00089 0.00035 2.07402 R12 2.87525 -0.00724 -0.00742 -0.01195 -0.01888 2.85637 R13 2.06230 -0.00028 -0.00080 -0.00066 -0.00145 2.06085 R14 2.52222 -0.00187 0.01581 -0.02434 -0.00894 2.51329 R15 2.05459 0.00000 -0.00105 0.00013 -0.00092 2.05368 R16 2.05407 -0.00019 0.00154 -0.00168 -0.00014 2.05393 A1 1.85850 0.00081 -0.00083 0.00864 0.00747 1.86597 A2 1.91510 0.00072 0.00756 0.00187 0.01048 1.92558 A3 1.91257 -0.00145 -0.00280 -0.00557 -0.00865 1.90392 A4 1.90782 0.00037 -0.00113 0.01121 0.00981 1.91764 A5 1.90705 -0.00178 0.00357 -0.01632 -0.01157 1.89548 A6 1.96000 0.00130 -0.00610 0.00056 -0.00706 1.95295 A7 2.02157 0.00115 0.00135 0.00561 0.00456 2.02612 A8 2.16546 -0.00043 0.00509 0.00136 0.00459 2.17006 A9 2.09071 -0.00069 0.00483 -0.00631 -0.00392 2.08678 A10 2.14185 -0.00026 -0.00183 -0.00550 -0.00570 2.13616 A11 2.10979 0.00031 -0.00380 0.00664 -0.00201 2.10778 A12 1.46155 -0.00138 -0.04209 -0.00651 -0.05006 1.41149 A13 2.03002 0.00006 0.00414 0.00065 0.00607 2.03609 A14 1.90079 0.00226 0.04032 0.03767 0.07773 1.97852 A15 1.30383 0.00132 -0.04681 0.00234 -0.04196 1.26188 A16 1.91263 -0.00145 -0.00278 -0.00563 -0.00869 1.90393 A17 1.90708 -0.00179 0.00358 -0.01634 -0.01158 1.89550 A18 1.96002 0.00130 -0.00608 0.00056 -0.00704 1.95298 A19 1.85848 0.00081 -0.00085 0.00866 0.00746 1.86594 A20 1.91510 0.00072 0.00755 0.00188 0.01047 1.92557 A21 1.90774 0.00038 -0.00115 0.01127 0.00986 1.91760 A22 2.02152 0.00116 0.00133 0.00564 0.00457 2.02609 A23 2.16549 -0.00043 0.00508 0.00133 0.00456 2.17005 A24 2.09072 -0.00069 0.00485 -0.00631 -0.00390 2.08682 A25 1.46148 -0.00138 -0.04211 -0.00646 -0.05003 1.41144 A26 1.90079 0.00226 0.04028 0.03769 0.07771 1.97850 A27 1.30380 0.00132 -0.04697 0.00240 -0.04206 1.26174 A28 2.14187 -0.00026 -0.00182 -0.00551 -0.00570 2.13617 A29 2.10965 0.00032 -0.00390 0.00673 -0.00204 2.10761 A30 2.03013 0.00006 0.00422 0.00059 0.00610 2.03623 D1 -2.60878 -0.00067 0.00950 -0.02878 -0.01907 -2.62785 D2 0.64539 -0.00104 -0.07443 -0.03512 -0.10898 0.53640 D3 -0.57675 0.00092 0.01215 -0.01087 0.00194 -0.57481 D4 2.67742 0.00056 -0.07178 -0.01720 -0.08798 2.58944 D5 1.54275 -0.00022 0.01184 -0.02338 -0.01060 1.53216 D6 -1.48626 -0.00058 -0.07210 -0.02972 -0.10051 -1.58677 D7 3.08451 -0.00044 0.04944 0.06387 0.11385 -3.08482 D8 1.05433 0.00043 0.04998 0.06596 0.11624 1.17057 D9 -1.06555 0.00033 0.05296 0.06266 0.11633 -0.94921 D10 1.05436 0.00042 0.04997 0.06593 0.11620 1.17056 D11 -0.97583 0.00129 0.05052 0.06802 0.11859 -0.85724 D12 -3.09570 0.00120 0.05349 0.06472 0.11868 -2.97701 D13 -1.06559 0.00033 0.05295 0.06270 0.11636 -0.94924 D14 -3.09577 0.00120 0.05349 0.06478 0.11874 -2.97703 D15 1.06754 0.00111 0.05647 0.06149 0.11884 1.18638 D16 3.01372 0.00170 0.03861 0.01593 0.05429 3.06801 D17 -0.06623 -0.00062 0.10139 -0.02025 0.08094 0.01471 D18 1.12037 -0.00008 0.01792 -0.02428 -0.00613 1.11424 D19 -0.01109 0.00121 -0.04809 0.00861 -0.03909 -0.05019 D20 -3.09104 -0.00111 0.01469 -0.02757 -0.01244 -3.10348 D21 -1.90444 -0.00057 -0.06878 -0.03160 -0.09951 -2.00395 D22 -0.92766 -0.00037 0.00940 0.03333 0.03865 -0.88901 D23 -3.06557 0.00017 0.02085 0.03804 0.05699 -3.00858 D24 1.24383 0.00011 0.03300 0.04250 0.07526 1.31909 D25 -3.06558 0.00017 0.02086 0.03804 0.05699 -3.00858 D26 1.07969 0.00071 0.03231 0.04274 0.07534 1.15503 D27 -0.89409 0.00066 0.04445 0.04720 0.09361 -0.80048 D28 1.24394 0.00011 0.03306 0.04244 0.07526 1.31920 D29 -0.89397 0.00065 0.04451 0.04715 0.09361 -0.80037 D30 -2.86775 0.00059 0.05665 0.05160 0.11188 -2.75588 D31 1.54263 -0.00022 0.01178 -0.02330 -0.01057 1.53206 D32 -1.48634 -0.00058 -0.07211 -0.02971 -0.10052 -1.58686 D33 -2.60883 -0.00067 0.00947 -0.02877 -0.01909 -2.62791 D34 0.64539 -0.00104 -0.07443 -0.03519 -0.10904 0.53635 D35 -0.57686 0.00092 0.01208 -0.01079 0.00194 -0.57493 D36 2.67735 0.00056 -0.07182 -0.01721 -0.08802 2.58933 D37 1.12040 -0.00008 0.01791 -0.02427 -0.00613 1.11427 D38 3.01370 0.00171 0.03855 0.01599 0.05429 3.06799 D39 -0.06615 -0.00063 0.10155 -0.02032 0.08102 0.01487 D40 -1.90436 -0.00057 -0.06875 -0.03167 -0.09955 -2.00391 D41 -0.01106 0.00121 -0.04811 0.00859 -0.03913 -0.05019 D42 -3.09091 -0.00112 0.01489 -0.02773 -0.01240 -3.10331 Item Value Threshold Converged? Maximum Force 0.007237 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.342895 0.001800 NO RMS Displacement 0.089863 0.001200 NO Predicted change in Energy=-2.133594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745362 -1.165685 0.255115 2 1 0 -0.749434 -1.136339 1.351456 3 1 0 -1.215939 -2.112052 -0.040688 4 6 0 -1.533165 -0.003254 -0.304201 5 1 0 -2.014733 -0.169940 -1.268364 6 6 0 -1.644096 1.182175 0.288487 7 1 0 -2.163211 2.017754 -0.173460 8 1 0 -1.143075 1.380958 1.232310 9 6 0 0.746836 -1.164698 -0.255249 10 1 0 0.750886 -1.135216 -1.351586 11 1 0 1.218647 -2.110495 0.040426 12 6 0 1.533193 -0.001357 0.304209 13 1 0 2.014899 -0.167571 1.268389 14 6 0 1.642704 1.184258 -0.288375 15 1 0 2.160756 2.020438 0.173655 16 1 0 1.141298 1.382383 -1.232132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096741 0.000000 3 H 1.097522 1.762870 0.000000 4 C 1.511527 2.153907 2.148743 0.000000 5 H 2.218964 3.065675 2.432500 1.090551 0.000000 6 C 2.514217 2.702930 3.338204 1.329973 2.095082 7 H 3.511162 3.777887 4.239133 2.120973 2.450890 8 H 2.756534 2.550673 3.718461 2.104538 3.068948 9 C 1.577063 2.195707 2.189978 2.559248 3.105190 10 H 2.195717 3.091504 2.557550 2.755946 2.930415 11 H 2.189997 2.557562 2.435937 3.483058 3.991670 12 C 2.559274 2.755957 3.483062 3.126134 3.884480 13 H 3.105156 2.930349 3.991617 3.884430 4.761623 14 C 3.394183 3.714370 4.370224 3.390661 4.021328 15 H 4.313182 4.452153 5.340926 4.238954 4.930708 16 H 3.502005 4.073543 4.380317 3.151792 3.517321 6 7 8 9 10 6 C 0.000000 7 H 1.086769 0.000000 8 H 1.086894 1.849966 0.000000 9 C 3.394115 4.313127 3.502137 0.000000 10 H 3.714307 4.452096 4.073664 1.096741 0.000000 11 H 4.370184 5.340894 4.380475 1.097525 1.762857 12 C 3.390599 4.238913 3.151916 1.511527 2.153903 13 H 4.021227 4.930637 3.517392 2.218946 3.065671 14 C 3.337039 3.897809 3.179896 2.514214 2.702909 15 H 3.897791 4.337879 3.527745 3.511157 3.777863 16 H 3.179745 3.527643 3.360332 2.756360 2.550489 11 12 13 14 15 11 H 0.000000 12 C 2.148717 0.000000 13 H 2.432461 1.090555 0.000000 14 C 3.338163 1.329974 2.095110 0.000000 15 H 4.239096 2.120975 2.450939 1.086760 0.000000 16 H 3.718277 2.104438 3.068899 1.086894 1.850040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750114 -1.168640 -0.243211 2 1 0 0.771710 -1.139229 -1.339345 3 1 0 1.216504 -2.114723 0.060041 4 6 0 1.528121 -0.005738 0.328694 5 1 0 1.994306 -0.172170 1.300432 6 6 0 1.647763 1.179796 -0.262088 7 1 0 2.158885 2.015680 0.208145 8 1 0 1.161782 1.378312 -1.213798 9 6 0 -0.750060 -1.168637 0.243210 10 1 0 -0.771672 -1.139219 1.339343 11 1 0 -1.216473 -2.114719 -0.060021 12 6 0 -1.528109 -0.005767 -0.328706 13 1 0 -1.994218 -0.172235 -1.300479 14 6 0 -1.647848 1.179744 0.262105 15 1 0 -2.158976 2.015619 -0.208117 16 1 0 -1.161734 1.378136 1.213774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7845147 2.8915516 2.0302019 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7925737230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001528 0.000014 Ang= -0.18 deg. 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 canonical form, NReq=19627039. 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) = -234.606378451 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004553769 0.002412127 -0.004538961 2 1 0.000935830 0.000549939 -0.000141701 3 1 0.000699246 -0.000118438 0.000042483 4 6 -0.001394393 -0.008088992 0.001407169 5 1 0.000786120 0.000559625 -0.000890933 6 6 0.002424639 0.004605315 0.000081604 7 1 -0.001921777 -0.000578268 0.000510703 8 1 -0.002125944 0.000661711 0.001304708 9 6 -0.004549856 0.002403129 0.004538904 10 1 -0.000938338 0.000549865 0.000141212 11 1 -0.000702965 -0.000119738 -0.000042019 12 6 0.001406338 -0.008088061 -0.001398424 13 1 -0.000783739 0.000560267 0.000887454 14 6 -0.002448757 0.004582543 -0.000079371 15 1 0.001923608 -0.000569816 -0.000514735 16 1 0.002136218 0.000678789 -0.001308093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008088992 RMS 0.002565267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007154636 RMS 0.001341866 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.62D-03 DEPred=-2.13D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 2.0182D+00 2.0582D+00 Trust test= 1.23D+00 RLast= 6.86D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.01188 0.01476 0.01990 0.02054 Eigenvalues --- 0.02779 0.03810 0.04595 0.04940 0.04981 Eigenvalues --- 0.05232 0.05531 0.05877 0.05996 0.07105 Eigenvalues --- 0.07682 0.08089 0.08877 0.09500 0.09785 Eigenvalues --- 0.11318 0.12715 0.13520 0.15909 0.16031 Eigenvalues --- 0.16036 0.21850 0.31273 0.34729 0.34752 Eigenvalues --- 0.34821 0.34826 0.34828 0.34859 0.34977 Eigenvalues --- 0.34978 0.34980 0.35302 0.38599 0.41279 Eigenvalues --- 0.44403 0.52233 RFO step: Lambda=-1.41492264D-03 EMin= 3.92436750D-03 Quartic linear search produced a step of 0.42390. Iteration 1 RMS(Cart)= 0.06480324 RMS(Int)= 0.00423704 Iteration 2 RMS(Cart)= 0.00583193 RMS(Int)= 0.00076069 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00076067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07254 -0.00013 -0.00069 -0.00006 -0.00075 2.07179 R2 2.07402 -0.00021 0.00015 -0.00019 -0.00005 2.07397 R3 2.85637 -0.00281 -0.00800 -0.00798 -0.01561 2.84076 R4 2.98022 -0.00715 0.01375 -0.02251 -0.00909 2.97113 R5 2.06084 0.00035 -0.00061 0.00141 0.00079 2.06163 R6 2.51328 0.00447 -0.00378 0.01925 0.01507 2.52836 R7 2.05370 0.00025 -0.00039 0.00100 0.00061 2.05431 R8 2.05393 0.00028 -0.00006 0.00159 0.00153 2.05547 R9 6.30609 0.00263 0.17254 0.06776 0.24043 6.54652 R10 2.07254 -0.00013 -0.00069 -0.00006 -0.00075 2.07179 R11 2.07402 -0.00021 0.00015 -0.00019 -0.00005 2.07397 R12 2.85637 -0.00281 -0.00800 -0.00798 -0.01562 2.84076 R13 2.06085 0.00035 -0.00062 0.00140 0.00079 2.06164 R14 2.51329 0.00448 -0.00379 0.01929 0.01510 2.52839 R15 2.05368 0.00026 -0.00039 0.00101 0.00062 2.05430 R16 2.05393 0.00028 -0.00006 0.00159 0.00154 2.05547 A1 1.86597 0.00054 0.00317 0.00035 0.00321 1.86918 A2 1.92558 -0.00004 0.00444 -0.00070 0.00481 1.93039 A3 1.90392 -0.00104 -0.00367 -0.00242 -0.00637 1.89755 A4 1.91764 -0.00019 0.00416 0.00020 0.00416 1.92179 A5 1.89548 -0.00087 -0.00490 -0.00071 -0.00440 1.89108 A6 1.95295 0.00153 -0.00299 0.00313 -0.00144 1.95151 A7 2.02612 0.00022 0.00193 -0.00179 -0.00064 2.02549 A8 2.17006 0.00001 0.00195 0.00503 0.00699 2.17705 A9 2.08678 -0.00025 -0.00166 -0.00371 -0.00617 2.08062 A10 2.13616 0.00019 -0.00241 -0.00219 -0.00372 2.13244 A11 2.10778 0.00043 -0.00085 0.00851 0.00611 2.11388 A12 1.41149 -0.00115 -0.02122 0.00022 -0.02262 1.38887 A13 2.03609 -0.00044 0.00257 -0.00290 -0.00035 2.03574 A14 1.97852 0.00153 0.03295 0.03139 0.06448 2.04300 A15 1.26188 0.00196 -0.01779 0.01116 -0.00491 1.25696 A16 1.90393 -0.00104 -0.00369 -0.00243 -0.00641 1.89752 A17 1.89550 -0.00087 -0.00491 -0.00071 -0.00441 1.89109 A18 1.95298 0.00153 -0.00298 0.00312 -0.00145 1.95153 A19 1.86594 0.00054 0.00316 0.00036 0.00322 1.86916 A20 1.92557 -0.00004 0.00444 -0.00071 0.00480 1.93037 A21 1.91760 -0.00019 0.00418 0.00023 0.00421 1.92180 A22 2.02609 0.00023 0.00194 -0.00177 -0.00061 2.02548 A23 2.17005 0.00001 0.00193 0.00502 0.00696 2.17702 A24 2.08682 -0.00025 -0.00165 -0.00372 -0.00617 2.08066 A25 1.41144 -0.00115 -0.02121 0.00024 -0.02259 1.38886 A26 1.97850 0.00153 0.03294 0.03141 0.06450 2.04300 A27 1.26174 0.00197 -0.01783 0.01121 -0.00491 1.25683 A28 2.13617 0.00019 -0.00242 -0.00219 -0.00373 2.13245 A29 2.10761 0.00044 -0.00086 0.00861 0.00619 2.11380 A30 2.03623 -0.00045 0.00258 -0.00299 -0.00042 2.03581 D1 -2.62785 -0.00073 -0.00808 -0.03276 -0.04059 -2.66844 D2 0.53640 -0.00005 -0.04620 -0.00837 -0.05400 0.48241 D3 -0.57481 -0.00020 0.00082 -0.03263 -0.03115 -0.60597 D4 2.58944 0.00048 -0.03729 -0.00823 -0.04456 2.54488 D5 1.53216 -0.00042 -0.00449 -0.03132 -0.03483 1.49733 D6 -1.58677 0.00026 -0.04261 -0.00693 -0.04824 -1.63501 D7 -3.08482 -0.00017 0.04826 0.04622 0.09504 -2.98979 D8 1.17057 0.00023 0.04927 0.04751 0.09708 1.26765 D9 -0.94921 0.00008 0.04931 0.04570 0.09572 -0.85350 D10 1.17056 0.00023 0.04926 0.04751 0.09707 1.26763 D11 -0.85724 0.00063 0.05027 0.04880 0.09911 -0.75812 D12 -2.97701 0.00048 0.05031 0.04699 0.09774 -2.87927 D13 -0.94924 0.00008 0.04932 0.04573 0.09575 -0.85348 D14 -2.97703 0.00048 0.05034 0.04702 0.09780 -2.87923 D15 1.18638 0.00032 0.05038 0.04522 0.09643 1.28281 D16 3.06801 0.00082 0.02301 0.01108 0.03379 3.10179 D17 0.01471 -0.00170 0.03431 -0.03627 -0.00173 0.01299 D18 1.11424 -0.00030 -0.00260 -0.02615 -0.02848 1.08576 D19 -0.05019 0.00152 -0.01657 0.03624 0.01991 -0.03027 D20 -3.10348 -0.00101 -0.00527 -0.01111 -0.01560 -3.11908 D21 -2.00395 0.00039 -0.04218 -0.00099 -0.04235 -2.04630 D22 -0.88901 0.00008 0.01638 0.03827 0.05304 -0.83597 D23 -3.00858 0.00023 0.02416 0.03819 0.06186 -2.94672 D24 1.31909 0.00032 0.03190 0.04304 0.07447 1.39357 D25 -3.00858 0.00023 0.02416 0.03819 0.06186 -2.94672 D26 1.15503 0.00037 0.03194 0.03811 0.07068 1.22571 D27 -0.80048 0.00046 0.03968 0.04296 0.08330 -0.71718 D28 1.31920 0.00031 0.03190 0.04295 0.07439 1.39359 D29 -0.80037 0.00045 0.03968 0.04287 0.08320 -0.71716 D30 -2.75588 0.00054 0.04742 0.04772 0.09582 -2.66006 D31 1.53206 -0.00042 -0.00448 -0.03127 -0.03477 1.49729 D32 -1.58686 0.00026 -0.04261 -0.00688 -0.04820 -1.63506 D33 -2.62791 -0.00073 -0.00809 -0.03274 -0.04058 -2.66849 D34 0.53635 -0.00005 -0.04622 -0.00835 -0.05401 0.48234 D35 -0.57493 -0.00020 0.00082 -0.03259 -0.03111 -0.60604 D36 2.58933 0.00048 -0.03731 -0.00819 -0.04454 2.54480 D37 1.11427 -0.00030 -0.00260 -0.02617 -0.02851 1.08577 D38 3.06799 0.00082 0.02301 0.01108 0.03379 3.10179 D39 0.01487 -0.00171 0.03435 -0.03632 -0.00174 0.01313 D40 -2.00391 0.00039 -0.04220 -0.00102 -0.04240 -2.04631 D41 -0.05019 0.00152 -0.01659 0.03624 0.01990 -0.03030 D42 -3.10331 -0.00101 -0.00526 -0.01116 -0.01564 -3.11895 Item Value Threshold Converged? Maximum Force 0.007155 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.232919 0.001800 NO RMS Displacement 0.068113 0.001200 NO Predicted change in Energy=-9.500235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734075 -1.143105 0.279334 2 1 0 -0.695080 -1.064420 1.372154 3 1 0 -1.193440 -2.111110 0.041746 4 6 0 -1.553668 -0.025321 -0.302591 5 1 0 -2.036146 -0.232565 -1.258876 6 6 0 -1.712907 1.177141 0.262063 7 1 0 -2.286414 1.968739 -0.213577 8 1 0 -1.229161 1.424112 1.204453 9 6 0 0.735532 -1.142141 -0.279442 10 1 0 0.696415 -1.063350 -1.372250 11 1 0 1.196118 -2.109611 -0.042018 12 6 0 1.553744 -0.023416 0.302610 13 1 0 2.036465 -0.230178 1.258879 14 6 0 1.711500 1.179300 -0.261961 15 1 0 2.284012 1.971578 0.213740 16 1 0 1.227311 1.425706 -1.204272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096343 0.000000 3 H 1.097497 1.764627 0.000000 4 C 1.503267 2.149808 2.144492 0.000000 5 H 2.211461 3.068023 2.435303 1.090970 0.000000 6 C 2.518322 2.700531 3.336312 1.337948 2.098812 7 H 3.512305 3.774512 4.231424 2.126291 2.449699 8 H 2.773365 2.550717 3.721688 2.115974 3.076329 9 C 1.572252 2.186426 2.182429 2.547207 3.077145 10 H 2.186411 3.077014 2.582390 2.698990 2.858312 11 H 2.182440 2.582428 2.391026 3.460272 3.930849 12 C 2.547226 2.699041 3.460281 3.165799 3.920369 13 H 3.077147 2.858343 3.930853 3.920359 4.788032 14 C 3.415757 3.673722 4.399740 3.480530 4.126991 15 H 4.337557 4.408423 5.365687 4.356833 5.068590 16 H 3.556249 4.066237 4.463369 3.263794 3.661010 6 7 8 9 10 6 C 0.000000 7 H 1.087094 0.000000 8 H 1.087706 1.850733 0.000000 9 C 3.415721 4.337519 3.556349 0.000000 10 H 3.673637 4.408328 4.066289 1.096343 0.000000 11 H 4.399730 5.365668 4.463503 1.097500 1.764619 12 C 3.480515 4.356827 3.263927 1.503264 2.149798 13 H 4.126981 5.068593 3.661140 2.211455 3.068020 14 C 3.464269 4.075397 3.295115 2.518315 2.700485 15 H 4.075392 4.590359 3.691018 3.512302 3.774469 16 H 3.294966 3.690883 3.440379 2.773265 2.550582 11 12 13 14 15 11 H 0.000000 12 C 2.144499 0.000000 13 H 2.435320 1.090972 0.000000 14 C 3.336305 1.337966 2.098853 0.000000 15 H 4.231433 2.126309 2.449760 1.087090 0.000000 16 H 3.721596 2.115941 3.076328 1.087706 1.850770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738332 -1.145102 -0.269943 2 1 0 0.713301 -1.066391 -1.363170 3 1 0 1.195220 -2.112831 -0.026522 4 6 0 1.549697 -0.026833 0.322486 5 1 0 2.020004 -0.233820 1.284870 6 6 0 1.715407 1.175755 -0.240034 7 1 0 2.282273 1.967690 0.242950 8 1 0 1.243628 1.422467 -1.188539 9 6 0 -0.738318 -1.145086 0.269946 10 1 0 -0.713264 -1.066321 1.363169 11 1 0 -1.195216 -2.112832 0.026600 12 6 0 -1.549702 -0.026845 -0.322504 13 1 0 -2.019994 -0.233865 -1.284891 14 6 0 -1.715436 1.175746 0.240044 15 1 0 -2.282299 1.967687 -0.242926 16 1 0 -1.243523 1.422411 1.188495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8779810 2.7652705 1.9814949 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9067279334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000004 0.000007 Ang= 0.00 deg. 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 canonical form, NReq=19627039. 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) = -234.607553098 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005867389 -0.000379961 -0.002781337 2 1 -0.000027078 0.000186512 0.000164298 3 1 -0.000250552 0.000182476 0.000064408 4 6 -0.004720662 0.003086837 0.004446968 5 1 0.001017881 0.000672429 -0.000796111 6 6 0.002280262 -0.003190063 -0.002805856 7 1 -0.000681958 -0.000560181 0.000080388 8 1 -0.001672875 0.000003372 0.000541537 9 6 -0.005867461 -0.000390500 0.002779002 10 1 0.000027321 0.000186603 -0.000164261 11 1 0.000249400 0.000184463 -0.000062764 12 6 0.004719959 0.003107412 -0.004452376 13 1 -0.001016215 0.000673254 0.000793694 14 6 -0.002289474 -0.003216078 0.002818449 15 1 0.000683469 -0.000557241 -0.000082528 16 1 0.001680594 0.000010665 -0.000543512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867461 RMS 0.002268799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004602765 RMS 0.000975222 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.17D-03 DEPred=-9.50D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 3.3941D+00 1.4501D+00 Trust test= 1.24D+00 RLast= 4.83D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01174 0.01458 0.01970 0.01990 Eigenvalues --- 0.02728 0.03715 0.03943 0.04931 0.04993 Eigenvalues --- 0.05276 0.05381 0.05764 0.05873 0.07049 Eigenvalues --- 0.07506 0.08163 0.08780 0.09523 0.09915 Eigenvalues --- 0.11205 0.12740 0.13554 0.15634 0.16001 Eigenvalues --- 0.16041 0.21809 0.30657 0.34752 0.34753 Eigenvalues --- 0.34824 0.34828 0.34830 0.34888 0.34977 Eigenvalues --- 0.34978 0.35001 0.35349 0.41459 0.42503 Eigenvalues --- 0.44403 0.58568 RFO step: Lambda=-8.26038603D-04 EMin= 2.88107482D-03 Quartic linear search produced a step of 0.48611. Iteration 1 RMS(Cart)= 0.05541382 RMS(Int)= 0.00418312 Iteration 2 RMS(Cart)= 0.00587779 RMS(Int)= 0.00057455 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00057453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07179 0.00018 -0.00037 0.00116 0.00079 2.07258 R2 2.07397 -0.00007 -0.00002 0.00029 0.00027 2.07424 R3 2.84076 0.00057 -0.00759 0.00531 -0.00189 2.83887 R4 2.97113 -0.00387 -0.00442 -0.01191 -0.01659 2.95453 R5 2.06163 0.00012 0.00038 0.00050 0.00089 2.06252 R6 2.52836 -0.00458 0.00733 -0.01590 -0.00891 2.51944 R7 2.05431 -0.00009 0.00030 -0.00068 -0.00038 2.05393 R8 2.05547 -0.00027 0.00075 -0.00100 -0.00026 2.05521 R9 6.54652 0.00185 0.11688 0.12347 0.24039 6.78691 R10 2.07179 0.00018 -0.00036 0.00116 0.00079 2.07258 R11 2.07397 -0.00007 -0.00002 0.00029 0.00027 2.07424 R12 2.84076 0.00058 -0.00759 0.00531 -0.00189 2.83886 R13 2.06164 0.00012 0.00038 0.00050 0.00088 2.06252 R14 2.52839 -0.00460 0.00734 -0.01594 -0.00894 2.51945 R15 2.05430 -0.00008 0.00030 -0.00068 -0.00037 2.05393 R16 2.05547 -0.00027 0.00075 -0.00100 -0.00026 2.05521 A1 1.86918 0.00013 0.00156 -0.00183 -0.00041 1.86877 A2 1.93039 -0.00063 0.00234 -0.00440 -0.00122 1.92916 A3 1.89755 0.00005 -0.00310 0.00347 0.00002 1.89757 A4 1.92179 -0.00018 0.00202 -0.00648 -0.00474 1.91705 A5 1.89108 -0.00031 -0.00214 0.00119 -0.00003 1.89105 A6 1.95151 0.00092 -0.00070 0.00784 0.00616 1.95767 A7 2.02549 0.00008 -0.00031 -0.00214 -0.00276 2.02272 A8 2.17705 0.00029 0.00340 0.00760 0.01148 2.18852 A9 2.08062 -0.00038 -0.00300 -0.00565 -0.00900 2.07162 A10 2.13244 -0.00027 -0.00181 -0.00433 -0.00551 2.12693 A11 2.11388 0.00049 0.00297 0.00442 0.00687 2.12075 A12 1.38887 -0.00041 -0.01100 -0.00980 -0.02214 1.36673 A13 2.03574 -0.00016 -0.00017 0.00051 -0.00043 2.03531 A14 2.04300 0.00091 0.03135 0.01998 0.05145 2.09445 A15 1.25696 0.00095 -0.00239 0.00526 0.00404 1.26100 A16 1.89752 0.00005 -0.00311 0.00347 0.00001 1.89753 A17 1.89109 -0.00031 -0.00214 0.00118 -0.00004 1.89105 A18 1.95153 0.00092 -0.00070 0.00783 0.00615 1.95768 A19 1.86916 0.00013 0.00157 -0.00181 -0.00040 1.86877 A20 1.93037 -0.00063 0.00233 -0.00440 -0.00122 1.92916 A21 1.92180 -0.00018 0.00205 -0.00648 -0.00472 1.91708 A22 2.02548 0.00008 -0.00030 -0.00213 -0.00274 2.02274 A23 2.17702 0.00030 0.00338 0.00761 0.01147 2.18849 A24 2.08066 -0.00039 -0.00300 -0.00567 -0.00902 2.07164 A25 1.38886 -0.00041 -0.01098 -0.00978 -0.02210 1.36676 A26 2.04300 0.00091 0.03135 0.02000 0.05148 2.09448 A27 1.25683 0.00095 -0.00239 0.00533 0.00411 1.26094 A28 2.13245 -0.00027 -0.00181 -0.00433 -0.00552 2.12693 A29 2.11380 0.00050 0.00301 0.00446 0.00695 2.12075 A30 2.03581 -0.00017 -0.00021 0.00047 -0.00050 2.03530 D1 -2.66844 -0.00062 -0.01973 -0.02813 -0.04759 -2.71603 D2 0.48241 0.00031 -0.02625 -0.00362 -0.02930 0.45310 D3 -0.60597 -0.00096 -0.01514 -0.03713 -0.05178 -0.65775 D4 2.54488 -0.00003 -0.02166 -0.01262 -0.03349 2.51139 D5 1.49733 -0.00087 -0.01693 -0.03485 -0.05099 1.44634 D6 -1.63501 0.00006 -0.02345 -0.01034 -0.03270 -1.66772 D7 -2.98979 -0.00009 0.04620 0.02217 0.06877 -2.92101 D8 1.26765 -0.00010 0.04719 0.02182 0.06926 1.33691 D9 -0.85350 -0.00025 0.04653 0.02415 0.07129 -0.78221 D10 1.26763 -0.00010 0.04719 0.02183 0.06926 1.33689 D11 -0.75812 -0.00011 0.04818 0.02148 0.06975 -0.68837 D12 -2.87927 -0.00025 0.04751 0.02381 0.07178 -2.80749 D13 -0.85348 -0.00025 0.04655 0.02415 0.07130 -0.78218 D14 -2.87923 -0.00026 0.04754 0.02379 0.07179 -2.80745 D15 1.28281 -0.00040 0.04687 0.02613 0.07382 1.35662 D16 3.10179 -0.00015 0.01642 -0.00144 0.01486 3.11665 D17 0.01299 -0.00159 -0.00084 -0.01540 -0.01577 -0.00278 D18 1.08576 -0.00096 -0.01384 -0.01873 -0.03217 1.05359 D19 -0.03027 0.00081 0.00968 0.02377 0.03358 0.00330 D20 -3.11908 -0.00063 -0.00758 0.00981 0.00295 -3.11613 D21 -2.04630 0.00000 -0.02059 0.00648 -0.01345 -2.05976 D22 -0.83597 -0.00048 0.02578 0.01946 0.04456 -0.79141 D23 -2.94672 -0.00006 0.03007 0.02725 0.05742 -2.88930 D24 1.39357 -0.00014 0.03620 0.02745 0.06308 1.45665 D25 -2.94672 -0.00006 0.03007 0.02726 0.05743 -2.88929 D26 1.22571 0.00036 0.03436 0.03505 0.07029 1.29600 D27 -0.71718 0.00028 0.04049 0.03525 0.07595 -0.64123 D28 1.39359 -0.00014 0.03616 0.02744 0.06303 1.45662 D29 -0.71716 0.00028 0.04045 0.03523 0.07589 -0.64127 D30 -2.66006 0.00020 0.04658 0.03543 0.08155 -2.57850 D31 1.49729 -0.00087 -0.01690 -0.03481 -0.05092 1.44637 D32 -1.63506 0.00006 -0.02343 -0.01031 -0.03265 -1.66771 D33 -2.66849 -0.00062 -0.01973 -0.02810 -0.04755 -2.71604 D34 0.48234 0.00031 -0.02625 -0.00359 -0.02927 0.45307 D35 -0.60604 -0.00096 -0.01512 -0.03708 -0.05171 -0.65774 D36 2.54480 -0.00003 -0.02165 -0.01257 -0.03343 2.51136 D37 1.08577 -0.00095 -0.01386 -0.01874 -0.03220 1.05357 D38 3.10179 -0.00015 0.01643 -0.00141 0.01489 3.11668 D39 0.01313 -0.00159 -0.00085 -0.01550 -0.01587 -0.00274 D40 -2.04631 0.00001 -0.02061 0.00647 -0.01349 -2.05980 D41 -0.03030 0.00081 0.00967 0.02380 0.03360 0.00330 D42 -3.11895 -0.00063 -0.00760 0.00971 0.00284 -3.11611 Item Value Threshold Converged? Maximum Force 0.004603 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.207047 0.001800 NO RMS Displacement 0.059145 0.001200 NO Predicted change in Energy=-5.243572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721673 -1.121679 0.298721 2 1 0 -0.652490 -1.007384 1.387315 3 1 0 -1.174740 -2.102672 0.105850 4 6 0 -1.579756 -0.038915 -0.291297 5 1 0 -2.048292 -0.270987 -1.249345 6 6 0 -1.779806 1.165619 0.244039 7 1 0 -2.395925 1.915698 -0.244952 8 1 0 -1.316309 1.453640 1.184795 9 6 0 0.723106 -1.120739 -0.298821 10 1 0 0.653741 -1.006376 -1.387396 11 1 0 1.177384 -2.101201 -0.106104 12 6 0 1.579850 -0.036982 0.291309 13 1 0 2.048715 -0.268575 1.249310 14 6 0 1.778370 1.167855 -0.243923 15 1 0 2.393576 1.918658 0.245109 16 1 0 1.314455 1.455398 -1.184619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096762 0.000000 3 H 1.097641 1.764809 0.000000 4 C 1.502266 2.148369 2.140293 0.000000 5 H 2.209095 3.072868 2.440229 1.091439 0.000000 6 C 2.520787 2.701826 3.326699 1.333232 2.089526 7 H 3.510606 3.774688 4.214457 2.118677 2.431305 8 H 2.787649 2.557011 3.719075 2.115649 3.071673 9 C 1.563472 2.179029 2.174803 2.544322 3.050610 10 H 2.179003 3.066800 2.602881 2.669443 2.803719 11 H 2.174802 2.602917 2.361654 3.448063 3.880937 12 C 2.544333 2.669504 3.448076 3.212871 3.948643 13 H 3.050648 2.803817 3.880988 3.948672 4.798828 14 C 3.433169 3.647147 4.420356 3.568691 4.210046 15 H 4.353310 4.375486 5.378045 4.461748 5.172826 16 H 3.603810 4.068048 4.530040 3.377492 3.780564 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.087569 1.850202 0.000000 9 C 3.433176 4.353298 3.603853 0.000000 10 H 3.647094 4.375404 4.068040 1.096762 0.000000 11 H 4.420372 5.378038 4.530102 1.097641 1.764810 12 C 3.568721 4.461762 3.377574 1.502262 2.148361 13 H 4.210113 5.172880 3.780684 2.209102 3.072869 14 C 3.591480 4.240756 3.420519 2.520766 2.701778 15 H 4.240777 4.814509 3.855192 3.510593 3.774643 16 H 3.420451 3.855097 3.540487 2.787618 2.556950 11 12 13 14 15 11 H 0.000000 12 C 2.140308 0.000000 13 H 2.440263 1.091438 0.000000 14 C 3.326697 1.333235 2.089537 0.000000 15 H 4.214469 2.118682 2.431324 1.086893 0.000000 16 H 3.719057 2.115655 3.071682 1.087570 1.850199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726246 -1.122896 -0.289249 2 1 0 0.671307 -1.008594 -1.378654 3 1 0 1.177345 -2.103618 -0.090477 4 6 0 1.575830 -0.039630 0.312038 5 1 0 2.031876 -0.271456 1.276153 6 6 0 1.782154 1.165053 -0.220577 7 1 0 2.391329 1.915489 0.276499 8 1 0 1.330885 1.452830 -1.167333 9 6 0 -0.726263 -1.122877 0.289251 10 1 0 -0.671283 -1.008521 1.378648 11 1 0 -1.177362 -2.103611 0.090542 12 6 0 -1.575846 -0.039622 -0.312048 13 1 0 -2.031935 -0.271460 -1.276138 14 6 0 -1.782129 1.165068 0.220574 15 1 0 -2.391319 1.915513 -0.276474 16 1 0 -1.330797 1.452854 1.167298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9950215 2.6439460 1.9344099 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2600320900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000410 0.000005 Ang= 0.05 deg. 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 canonical form, NReq=19627039. 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) = -234.608217977 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003227104 -0.000827783 -0.000526542 2 1 -0.000444058 -0.000071687 0.000121873 3 1 -0.000526571 0.000186974 0.000167863 4 6 -0.002779660 0.000031244 0.000287426 5 1 0.000658162 -0.000106557 -0.000389551 6 6 0.000563549 0.000897174 0.000505833 7 1 0.000028161 0.000075957 -0.000116716 8 1 -0.001109774 -0.000185263 0.000594106 9 6 -0.003231410 -0.000834412 0.000526043 10 1 0.000446338 -0.000071840 -0.000122105 11 1 0.000527678 0.000188602 -0.000166998 12 6 0.002780206 0.000038356 -0.000292471 13 1 -0.000657532 -0.000107310 0.000389880 14 6 -0.000564166 0.000896098 -0.000501137 15 1 -0.000028887 0.000075479 0.000116977 16 1 0.001110860 -0.000185032 -0.000594480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231410 RMS 0.000987009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313671 RMS 0.000405115 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.65D-04 DEPred=-5.24D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 3.3941D+00 1.2616D+00 Trust test= 1.27D+00 RLast= 4.21D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00268 0.01156 0.01447 0.01789 0.01990 Eigenvalues --- 0.02682 0.03394 0.03611 0.04814 0.04880 Eigenvalues --- 0.05254 0.05364 0.05620 0.05860 0.07058 Eigenvalues --- 0.07307 0.08178 0.08543 0.09590 0.10064 Eigenvalues --- 0.10955 0.12803 0.13632 0.15398 0.16002 Eigenvalues --- 0.16132 0.21773 0.30167 0.34749 0.34753 Eigenvalues --- 0.34824 0.34828 0.34830 0.34885 0.34977 Eigenvalues --- 0.34978 0.35000 0.35307 0.41630 0.42544 Eigenvalues --- 0.44403 0.62896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.39984258D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39081 -0.39081 Iteration 1 RMS(Cart)= 0.02470009 RMS(Int)= 0.00025097 Iteration 2 RMS(Cart)= 0.00018776 RMS(Int)= 0.00021364 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07258 0.00008 0.00031 0.00025 0.00056 2.07313 R2 2.07424 0.00002 0.00011 0.00019 0.00029 2.07453 R3 2.83887 0.00119 -0.00074 0.00397 0.00339 2.84226 R4 2.95453 -0.00077 -0.00648 -0.00458 -0.01113 2.94341 R5 2.06252 0.00008 0.00035 0.00025 0.00059 2.06312 R6 2.51944 0.00077 -0.00348 0.00365 0.00006 2.51950 R7 2.05393 0.00009 -0.00015 0.00034 0.00019 2.05412 R8 2.05521 -0.00001 -0.00010 0.00005 -0.00005 2.05515 R9 6.78691 0.00131 0.09395 0.02358 0.11750 6.90442 R10 2.07258 0.00008 0.00031 0.00025 0.00055 2.07313 R11 2.07424 0.00002 0.00010 0.00019 0.00029 2.07453 R12 2.83886 0.00119 -0.00074 0.00398 0.00339 2.84226 R13 2.06252 0.00008 0.00034 0.00025 0.00059 2.06311 R14 2.51945 0.00077 -0.00349 0.00365 0.00004 2.51949 R15 2.05393 0.00009 -0.00015 0.00034 0.00019 2.05412 R16 2.05521 -0.00001 -0.00010 0.00005 -0.00005 2.05515 A1 1.86877 -0.00016 -0.00016 -0.00313 -0.00335 1.86541 A2 1.92916 -0.00038 -0.00048 -0.00280 -0.00303 1.92613 A3 1.89757 0.00040 0.00001 0.00427 0.00413 1.90170 A4 1.91705 -0.00023 -0.00185 -0.00513 -0.00715 1.90990 A5 1.89105 0.00024 -0.00001 0.00316 0.00344 1.89449 A6 1.95767 0.00013 0.00241 0.00351 0.00570 1.96336 A7 2.02272 -0.00037 -0.00108 -0.00289 -0.00415 2.01857 A8 2.18852 -0.00004 0.00448 -0.00073 0.00396 2.19248 A9 2.07162 0.00040 -0.00352 0.00338 -0.00034 2.07128 A10 2.12693 -0.00017 -0.00215 0.00002 -0.00186 2.12507 A11 2.12075 0.00040 0.00268 -0.00089 0.00168 2.12243 A12 1.36673 -0.00004 -0.00865 -0.00348 -0.01253 1.35420 A13 2.03531 -0.00022 -0.00017 0.00106 0.00038 2.03569 A14 2.09445 -0.00015 0.02011 -0.00173 0.01837 2.11283 A15 1.26100 0.00086 0.00158 0.01296 0.01484 1.27585 A16 1.89753 0.00040 0.00000 0.00430 0.00415 1.90168 A17 1.89105 0.00024 -0.00002 0.00317 0.00344 1.89449 A18 1.95768 0.00013 0.00240 0.00350 0.00569 1.96337 A19 1.86877 -0.00016 -0.00016 -0.00314 -0.00335 1.86542 A20 1.92916 -0.00039 -0.00048 -0.00280 -0.00303 1.92613 A21 1.91708 -0.00023 -0.00185 -0.00515 -0.00717 1.90991 A22 2.02274 -0.00037 -0.00107 -0.00290 -0.00415 2.01859 A23 2.18849 -0.00003 0.00448 -0.00071 0.00398 2.19247 A24 2.07164 0.00039 -0.00352 0.00337 -0.00036 2.07128 A25 1.36676 -0.00004 -0.00864 -0.00348 -0.01253 1.35423 A26 2.09448 -0.00015 0.02012 -0.00174 0.01838 2.11286 A27 1.26094 0.00087 0.00161 0.01297 0.01489 1.27583 A28 2.12693 -0.00017 -0.00216 0.00003 -0.00186 2.12507 A29 2.12075 0.00040 0.00272 -0.00091 0.00170 2.12245 A30 2.03530 -0.00022 -0.00020 0.00107 0.00036 2.03566 D1 -2.71603 -0.00006 -0.01860 -0.00568 -0.02416 -2.74019 D2 0.45310 0.00036 -0.01145 0.00478 -0.00649 0.44661 D3 -0.65775 -0.00063 -0.02024 -0.01439 -0.03443 -0.69217 D4 2.51139 -0.00021 -0.01309 -0.00393 -0.01676 2.49463 D5 1.44634 -0.00040 -0.01993 -0.01159 -0.03125 1.41509 D6 -1.66772 0.00003 -0.01278 -0.00113 -0.01358 -1.68130 D7 -2.92101 0.00005 0.02688 -0.00738 0.01960 -2.90142 D8 1.33691 -0.00011 0.02707 -0.00768 0.01947 1.35638 D9 -0.78221 -0.00007 0.02786 -0.00560 0.02248 -0.75972 D10 1.33689 -0.00011 0.02707 -0.00766 0.01949 1.35637 D11 -0.68837 -0.00027 0.02726 -0.00796 0.01936 -0.66901 D12 -2.80749 -0.00023 0.02805 -0.00588 0.02237 -2.78512 D13 -0.78218 -0.00007 0.02787 -0.00562 0.02247 -0.75971 D14 -2.80745 -0.00023 0.02806 -0.00591 0.02234 -2.78510 D15 1.35662 -0.00019 0.02885 -0.00384 0.02536 1.38198 D16 3.11665 -0.00025 0.00581 -0.00196 0.00383 3.12049 D17 -0.00278 -0.00089 -0.00616 -0.01250 -0.01846 -0.02125 D18 1.05359 -0.00003 -0.01257 0.00215 -0.01028 1.04331 D19 0.00330 0.00020 0.01312 0.00885 0.02204 0.02534 D20 -3.11613 -0.00045 0.00115 -0.00168 -0.00026 -3.11639 D21 -2.05976 0.00042 -0.00526 0.01296 0.00792 -2.05184 D22 -0.79141 -0.00028 0.01742 -0.00660 0.01057 -0.78083 D23 -2.88930 -0.00005 0.02244 -0.00456 0.01801 -2.87130 D24 1.45665 -0.00024 0.02465 -0.01244 0.01192 1.46857 D25 -2.88929 -0.00005 0.02245 -0.00456 0.01801 -2.87128 D26 1.29600 0.00018 0.02747 -0.00251 0.02544 1.32144 D27 -0.64123 -0.00001 0.02968 -0.01040 0.01935 -0.62188 D28 1.45662 -0.00024 0.02463 -0.01242 0.01192 1.46854 D29 -0.64127 -0.00001 0.02966 -0.01037 0.01935 -0.62192 D30 -2.57850 -0.00020 0.03187 -0.01826 0.01326 -2.56524 D31 1.44637 -0.00040 -0.01990 -0.01160 -0.03123 1.41513 D32 -1.66771 0.00003 -0.01276 -0.00112 -0.01355 -1.68126 D33 -2.71604 -0.00006 -0.01858 -0.00566 -0.02413 -2.74016 D34 0.45307 0.00036 -0.01144 0.00482 -0.00644 0.44663 D35 -0.65774 -0.00063 -0.02021 -0.01438 -0.03439 -0.69213 D36 2.51136 -0.00021 -0.01307 -0.00390 -0.01670 2.49466 D37 1.05357 -0.00003 -0.01258 0.00215 -0.01029 1.04328 D38 3.11668 -0.00025 0.00582 -0.00197 0.00384 3.12051 D39 -0.00274 -0.00089 -0.00620 -0.01252 -0.01852 -0.02126 D40 -2.05980 0.00042 -0.00527 0.01298 0.00793 -2.05187 D41 0.00330 0.00020 0.01313 0.00886 0.02206 0.02536 D42 -3.11611 -0.00045 0.00111 -0.00168 -0.00030 -3.11641 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.092313 0.001800 NO RMS Displacement 0.024700 0.001200 NO Predicted change in Energy=-1.468462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716122 -1.112987 0.304366 2 1 0 -0.641631 -0.988705 1.391811 3 1 0 -1.170473 -2.096352 0.126291 4 6 0 -1.592586 -0.042620 -0.285822 5 1 0 -2.045289 -0.280903 -1.250295 6 6 0 -1.811253 1.161342 0.243561 7 1 0 -2.443629 1.896187 -0.248023 8 1 0 -1.365138 1.457292 1.190207 9 6 0 0.717539 -1.112062 -0.304475 10 1 0 0.642876 -0.987748 -1.391905 11 1 0 1.173105 -2.094885 -0.126515 12 6 0 1.592677 -0.040672 0.285817 13 1 0 2.045724 -0.278492 1.250240 14 6 0 1.809806 1.163622 -0.243433 15 1 0 2.441294 1.899200 0.248200 16 1 0 1.363305 1.459140 -1.190033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097056 0.000000 3 H 1.097795 1.762980 0.000000 4 C 1.504060 2.147986 2.136780 0.000000 5 H 2.208171 3.074404 2.440521 1.091754 0.000000 6 C 2.524991 2.703552 3.322186 1.333261 2.089605 7 H 3.513480 3.776090 4.207303 2.117706 2.429598 8 H 2.795044 2.558712 3.714593 2.116632 3.072455 9 C 1.557585 2.177142 2.172320 2.545727 3.036217 10 H 2.177130 3.065784 2.611925 2.667204 2.783148 11 H 2.172317 2.611937 2.357174 3.447639 3.861537 12 C 2.545733 2.667232 3.447647 3.236151 3.956279 13 H 3.036256 2.783222 3.861580 3.956314 4.794692 14 C 3.444320 3.649120 4.432402 3.610136 4.238181 15 H 4.364138 4.376331 5.387408 4.508662 5.208432 16 H 3.629473 4.083825 4.560072 3.436592 3.827517 6 7 8 9 10 6 C 0.000000 7 H 1.086992 0.000000 8 H 1.087541 1.850481 0.000000 9 C 3.444342 4.364142 3.629490 0.000000 10 H 3.649121 4.376307 4.083828 1.097055 0.000000 11 H 4.432421 5.387410 4.560087 1.097794 1.762982 12 C 3.610175 4.508678 3.436639 1.504058 2.147982 13 H 4.238254 5.208485 3.827601 2.208180 3.074404 14 C 3.653660 4.316061 3.495974 2.524977 2.703536 15 H 4.316088 4.910064 3.946085 3.513472 3.776072 16 H 3.495953 3.946028 3.620766 2.795050 2.558717 11 12 13 14 15 11 H 0.000000 12 C 2.136785 0.000000 13 H 2.440533 1.091752 0.000000 14 C 3.322186 1.333257 2.089596 0.000000 15 H 4.207307 2.117704 2.429589 1.086994 0.000000 16 H 3.714611 2.116643 3.072457 1.087541 1.850467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721594 -1.114366 -0.292926 2 1 0 0.664417 -0.990075 -1.381417 3 1 0 1.173648 -2.097460 -0.107650 4 6 0 1.587852 -0.043489 0.311239 5 1 0 2.025229 -0.281541 1.282815 6 6 0 1.814209 1.160634 -0.214532 7 1 0 2.438194 1.895845 0.287126 8 1 0 1.383099 1.456357 -1.168176 9 6 0 -0.721615 -1.114356 0.292924 10 1 0 -0.664419 -0.990051 1.381413 11 1 0 -1.173671 -2.097450 0.107666 12 6 0 -1.587868 -0.043476 -0.311236 13 1 0 -2.025296 -0.281527 -1.282787 14 6 0 -1.814171 1.160657 0.214525 15 1 0 -2.438175 1.895871 -0.287109 16 1 0 -1.383039 1.456402 1.168152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0394534 2.5868655 1.9108178 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8012904726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001002 0.000001 Ang= -0.11 deg. 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 canonical form, NReq=19627039. 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) = -234.608416580 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058103 -0.000358510 0.000771977 2 1 -0.000182607 -0.000063843 0.000062269 3 1 -0.000183813 -0.000045111 0.000078564 4 6 -0.000541604 0.000304108 -0.000751125 5 1 0.000238366 -0.000116336 -0.000025230 6 6 -0.000524005 0.000157936 0.001092763 7 1 0.000422869 0.000252437 -0.000189768 8 1 -0.000674075 -0.000131279 0.000431573 9 6 -0.000060359 -0.000359880 -0.000771481 10 1 0.000183748 -0.000064072 -0.000062455 11 1 0.000184818 -0.000045021 -0.000078603 12 6 0.000539883 0.000302065 0.000750670 13 1 -0.000238548 -0.000117783 0.000026191 14 6 0.000529097 0.000166809 -0.001094502 15 1 -0.000424286 0.000250940 0.000190804 16 1 0.000672414 -0.000132460 -0.000431647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094502 RMS 0.000421641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906719 RMS 0.000284507 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.99D-04 DEPred=-1.47D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 3.3941D+00 5.2854D-01 Trust test= 1.35D+00 RLast= 1.76D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00270 0.00992 0.01381 0.01716 0.01991 Eigenvalues --- 0.02670 0.02999 0.03575 0.04769 0.04853 Eigenvalues --- 0.05219 0.05388 0.05510 0.05856 0.07082 Eigenvalues --- 0.07187 0.08402 0.08574 0.09660 0.10120 Eigenvalues --- 0.10670 0.12845 0.13744 0.15301 0.16002 Eigenvalues --- 0.16037 0.21762 0.31243 0.34752 0.34765 Eigenvalues --- 0.34825 0.34828 0.34835 0.34903 0.34977 Eigenvalues --- 0.34978 0.35003 0.35421 0.41707 0.42542 Eigenvalues --- 0.44403 0.63588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.66032084D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61770 -0.65336 0.03565 Iteration 1 RMS(Cart)= 0.01929855 RMS(Int)= 0.00011898 Iteration 2 RMS(Cart)= 0.00013956 RMS(Int)= 0.00005912 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 0.00004 0.00031 0.00006 0.00038 2.07351 R2 2.07453 0.00010 0.00017 0.00030 0.00047 2.07501 R3 2.84226 0.00053 0.00216 0.00149 0.00365 2.84591 R4 2.94341 0.00091 -0.00628 0.00281 -0.00345 2.93996 R5 2.06312 -0.00005 0.00034 -0.00017 0.00017 2.06328 R6 2.51950 0.00055 0.00035 -0.00110 -0.00074 2.51876 R7 2.05412 0.00001 0.00013 -0.00011 0.00002 2.05414 R8 2.05515 0.00006 -0.00002 0.00015 0.00012 2.05528 R9 6.90442 0.00084 0.06401 0.03537 0.09936 7.00378 R10 2.07313 0.00004 0.00031 0.00006 0.00038 2.07351 R11 2.07453 0.00011 0.00017 0.00031 0.00047 2.07500 R12 2.84226 0.00053 0.00216 0.00149 0.00366 2.84591 R13 2.06311 -0.00004 0.00034 -0.00017 0.00017 2.06328 R14 2.51949 0.00055 0.00034 -0.00109 -0.00073 2.51876 R15 2.05412 0.00001 0.00013 -0.00011 0.00002 2.05414 R16 2.05515 0.00006 -0.00002 0.00015 0.00013 2.05528 A1 1.86541 -0.00011 -0.00206 0.00022 -0.00186 1.86355 A2 1.92613 -0.00014 -0.00183 -0.00031 -0.00216 1.92397 A3 1.90170 0.00033 0.00255 0.00015 0.00270 1.90440 A4 1.90990 0.00008 -0.00425 0.00034 -0.00393 1.90597 A5 1.89449 0.00001 0.00213 -0.00179 0.00034 1.89484 A6 1.96336 -0.00017 0.00330 0.00130 0.00461 1.96798 A7 2.01857 -0.00017 -0.00247 -0.00015 -0.00268 2.01589 A8 2.19248 -0.00010 0.00204 -0.00103 0.00105 2.19353 A9 2.07128 0.00027 0.00011 0.00126 0.00131 2.07259 A10 2.12507 -0.00012 -0.00095 0.00008 -0.00084 2.12422 A11 2.12243 0.00033 0.00079 -0.00047 0.00040 2.12282 A12 1.35420 -0.00005 -0.00695 -0.00847 -0.01543 1.33877 A13 2.03569 -0.00021 0.00025 0.00038 0.00038 2.03607 A14 2.11283 -0.00049 0.00951 -0.00305 0.00644 2.11927 A15 1.27585 0.00070 0.00903 0.01140 0.02035 1.29620 A16 1.90168 0.00033 0.00256 0.00015 0.00272 1.90440 A17 1.89449 0.00002 0.00212 -0.00179 0.00034 1.89483 A18 1.96337 -0.00017 0.00330 0.00130 0.00460 1.96798 A19 1.86542 -0.00011 -0.00206 0.00022 -0.00186 1.86356 A20 1.92613 -0.00014 -0.00183 -0.00031 -0.00216 1.92397 A21 1.90991 0.00008 -0.00426 0.00034 -0.00394 1.90597 A22 2.01859 -0.00017 -0.00247 -0.00016 -0.00270 2.01589 A23 2.19247 -0.00010 0.00205 -0.00102 0.00106 2.19353 A24 2.07128 0.00027 0.00010 0.00127 0.00130 2.07258 A25 1.35423 -0.00005 -0.00695 -0.00848 -0.01543 1.33880 A26 2.11286 -0.00049 0.00952 -0.00306 0.00644 2.11929 A27 1.27583 0.00070 0.00905 0.01141 0.02038 1.29620 A28 2.12507 -0.00012 -0.00095 0.00008 -0.00085 2.12422 A29 2.12245 0.00032 0.00080 -0.00047 0.00040 2.12285 A30 2.03566 -0.00020 0.00024 0.00039 0.00038 2.03605 D1 -2.74019 -0.00004 -0.01323 -0.00608 -0.01931 -2.75950 D2 0.44661 -0.00002 -0.00297 -0.00836 -0.01135 0.43526 D3 -0.69217 -0.00020 -0.01942 -0.00578 -0.02517 -0.71734 D4 2.49463 -0.00018 -0.00916 -0.00807 -0.01721 2.47741 D5 1.41509 -0.00024 -0.01748 -0.00695 -0.02444 1.39065 D6 -1.68130 -0.00022 -0.00722 -0.00924 -0.01648 -1.69778 D7 -2.90142 -0.00002 0.00965 -0.00714 0.00250 -2.89892 D8 1.35638 -0.00008 0.00956 -0.00651 0.00305 1.35943 D9 -0.75972 -0.00008 0.01135 -0.00655 0.00481 -0.75491 D10 1.35637 -0.00008 0.00957 -0.00651 0.00306 1.35943 D11 -0.66901 -0.00013 0.00947 -0.00587 0.00360 -0.66541 D12 -2.78512 -0.00014 0.01126 -0.00591 0.00537 -2.77975 D13 -0.75971 -0.00008 0.01134 -0.00655 0.00480 -0.75491 D14 -2.78510 -0.00014 0.01124 -0.00591 0.00535 -2.77975 D15 1.38198 -0.00014 0.01303 -0.00595 0.00711 1.38909 D16 3.12049 -0.00027 0.00184 0.00155 0.00339 3.12387 D17 -0.02125 -0.00033 -0.01084 0.00182 -0.00900 -0.03025 D18 1.04331 0.00036 -0.00520 0.01010 0.00482 1.04813 D19 0.02534 -0.00024 0.01242 -0.00077 0.01167 0.03702 D20 -3.11639 -0.00030 -0.00026 -0.00049 -0.00071 -3.11710 D21 -2.05184 0.00038 0.00537 0.00779 0.01311 -2.03873 D22 -0.78083 -0.00032 0.00494 -0.01336 -0.00844 -0.78928 D23 -2.87130 -0.00010 0.00907 -0.00836 0.00079 -2.87051 D24 1.46857 -0.00028 0.00511 -0.01511 -0.01011 1.45846 D25 -2.87128 -0.00010 0.00908 -0.00836 0.00079 -2.87049 D26 1.32144 0.00012 0.01321 -0.00336 0.01002 1.33146 D27 -0.62188 -0.00006 0.00925 -0.01012 -0.00088 -0.62276 D28 1.46854 -0.00027 0.00511 -0.01511 -0.01010 1.45844 D29 -0.62192 -0.00006 0.00925 -0.01011 -0.00087 -0.62279 D30 -2.56524 -0.00023 0.00528 -0.01687 -0.01177 -2.57701 D31 1.41513 -0.00024 -0.01748 -0.00695 -0.02443 1.39071 D32 -1.68126 -0.00022 -0.00720 -0.00923 -0.01646 -1.69771 D33 -2.74016 -0.00004 -0.01321 -0.00607 -0.01928 -2.75945 D34 0.44663 -0.00002 -0.00293 -0.00835 -0.01131 0.43532 D35 -0.69213 -0.00020 -0.01940 -0.00578 -0.02515 -0.71728 D36 2.49466 -0.00018 -0.00913 -0.00806 -0.01718 2.47748 D37 1.04328 0.00036 -0.00521 0.01010 0.00482 1.04810 D38 3.12051 -0.00027 0.00184 0.00153 0.00337 3.12388 D39 -0.02126 -0.00033 -0.01088 0.00182 -0.00903 -0.03029 D40 -2.05187 0.00038 0.00538 0.00779 0.01312 -2.03875 D41 0.02536 -0.00024 0.01243 -0.00078 0.01168 0.03704 D42 -3.11641 -0.00030 -0.00029 -0.00049 -0.00073 -3.11714 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.080870 0.001800 NO RMS Displacement 0.019311 0.001200 NO Predicted change in Energy=-8.126919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714792 -1.107291 0.305169 2 1 0 -0.641533 -0.981806 1.392760 3 1 0 -1.169154 -2.091384 0.129614 4 6 0 -1.600055 -0.040768 -0.283771 5 1 0 -2.035713 -0.275975 -1.256911 6 6 0 -1.836627 1.156500 0.252070 7 1 0 -2.476471 1.885625 -0.238394 8 1 0 -1.407903 1.448309 1.208068 9 6 0 0.716200 -1.106378 -0.305286 10 1 0 0.642786 -0.980884 -1.392865 11 1 0 1.171777 -2.089923 -0.129816 12 6 0 1.600141 -0.038813 0.283753 13 1 0 2.036134 -0.273586 1.256846 14 6 0 1.835181 1.158823 -0.251939 15 1 0 2.474137 1.888683 0.238591 16 1 0 1.406099 1.450229 -1.207899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097255 0.000000 3 H 1.098046 1.762125 0.000000 4 C 1.505992 2.148272 2.135788 0.000000 5 H 2.208169 3.076149 2.443172 1.091843 0.000000 6 C 2.527070 2.702180 3.318022 1.332871 2.090130 7 H 3.515184 3.774893 4.202512 2.116873 2.429847 8 H 2.797627 2.554778 3.708030 2.116567 3.073015 9 C 1.555762 2.177686 2.171160 2.549710 3.027901 10 H 2.177687 3.067440 2.614246 2.672872 2.773038 11 H 2.171157 2.614241 2.355263 3.450477 3.853407 12 C 2.549709 2.672870 3.450478 3.250129 3.955922 13 H 3.027928 2.773076 3.853429 3.955955 4.785282 14 C 3.456588 3.663528 4.442461 3.638802 4.248815 15 H 4.376021 4.390810 5.396886 4.538136 5.221208 16 H 3.650817 4.107435 4.578635 3.480524 3.850747 6 7 8 9 10 6 C 0.000000 7 H 1.087004 0.000000 8 H 1.087607 1.850766 0.000000 9 C 3.456615 4.376037 3.650819 0.000000 10 H 3.663566 4.390836 4.107452 1.097254 0.000000 11 H 4.442477 5.396896 4.578621 1.098045 1.762127 12 C 3.638839 4.538156 3.480548 1.505992 2.148272 13 H 4.248882 5.221258 3.850804 2.208173 3.076144 14 C 3.706238 4.372501 3.568336 2.527073 2.702196 15 H 4.372523 4.973534 4.025425 3.515186 3.774905 16 H 3.568341 4.025402 3.708842 2.797662 2.554833 11 12 13 14 15 11 H 0.000000 12 C 2.135787 0.000000 13 H 2.443159 1.091842 0.000000 14 C 3.318037 1.332870 2.090122 0.000000 15 H 4.202520 2.116873 2.429834 1.087006 0.000000 16 H 3.708079 2.116584 3.073020 1.087607 1.850752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721660 -1.109262 -0.290332 2 1 0 0.670883 -0.983765 -1.379203 3 1 0 1.172893 -2.093085 -0.105435 4 6 0 1.593865 -0.042225 0.316876 5 1 0 2.009402 -0.277214 1.298827 6 6 0 1.840754 1.155218 -0.213899 7 1 0 2.469843 1.884711 0.289752 8 1 0 1.431759 1.446812 -1.178567 9 6 0 -0.721679 -1.109265 0.290329 10 1 0 -0.670904 -0.983783 1.379202 11 1 0 -1.172914 -2.093081 0.105414 12 6 0 -1.593879 -0.042214 -0.316864 13 1 0 -2.009463 -0.277204 -1.298795 14 6 0 -1.840714 1.155248 0.213890 15 1 0 -2.469814 1.884740 -0.289751 16 1 0 -1.431720 1.446869 1.178551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0706530 2.5422529 1.8930710 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4035750489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001708 0.000000 Ang= -0.20 deg. 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 canonical form, NReq=19627039. 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) = -234.608548490 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001387007 0.000140445 0.001031242 2 1 0.000027545 -0.000032199 -0.000007824 3 1 0.000014401 -0.000077979 0.000049598 4 6 0.001270152 -0.000374384 -0.001180088 5 1 -0.000045946 -0.000064733 0.000127679 6 6 -0.001196462 0.000060869 0.001502861 7 1 0.000621015 0.000399073 -0.000215712 8 1 -0.000464578 -0.000051807 0.000306072 9 6 0.001386729 0.000142575 -0.001030870 10 1 -0.000027610 -0.000032472 0.000007684 11 1 -0.000013997 -0.000078299 -0.000050052 12 6 -0.001270377 -0.000375621 0.001179929 13 1 0.000045348 -0.000065152 -0.000127148 14 6 0.001201158 0.000065480 -0.001504776 15 1 -0.000622350 0.000397412 0.000216897 16 1 0.000461979 -0.000053209 -0.000305493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504776 RMS 0.000670563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115746 RMS 0.000303510 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.32D-04 DEPred=-8.13D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 3.3941D+00 3.9779D-01 Trust test= 1.62D+00 RLast= 1.33D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00223 0.00538 0.01313 0.01855 0.01992 Eigenvalues --- 0.02673 0.02783 0.03554 0.04778 0.04842 Eigenvalues --- 0.05062 0.05230 0.05619 0.05897 0.07066 Eigenvalues --- 0.07208 0.08338 0.09586 0.09709 0.10166 Eigenvalues --- 0.10628 0.12877 0.13879 0.15242 0.16001 Eigenvalues --- 0.16260 0.21761 0.32836 0.34752 0.34776 Eigenvalues --- 0.34825 0.34828 0.34839 0.34917 0.34977 Eigenvalues --- 0.34978 0.35005 0.35868 0.41751 0.43463 Eigenvalues --- 0.44403 0.63090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.26104952D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.27456 -2.66699 0.36199 0.03044 Iteration 1 RMS(Cart)= 0.04452436 RMS(Int)= 0.00306929 Iteration 2 RMS(Cart)= 0.00433755 RMS(Int)= 0.00030472 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00030472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07351 -0.00001 0.00061 -0.00008 0.00053 2.07405 R2 2.07501 0.00006 0.00096 -0.00015 0.00080 2.07581 R3 2.84591 -0.00031 0.00703 -0.00161 0.00523 2.85114 R4 2.93996 0.00112 -0.00297 0.00016 -0.00252 2.93744 R5 2.06328 -0.00008 0.00012 -0.00001 0.00011 2.06339 R6 2.51876 0.00088 -0.00143 0.00133 0.00016 2.51893 R7 2.05414 0.00000 -0.00001 0.00008 0.00007 2.05421 R8 2.05528 0.00006 0.00031 0.00004 0.00035 2.05563 R9 7.00378 0.00045 0.17257 0.05697 0.22939 7.23316 R10 2.07351 -0.00001 0.00061 -0.00008 0.00053 2.07404 R11 2.07500 0.00006 0.00096 -0.00016 0.00080 2.07581 R12 2.84591 -0.00031 0.00704 -0.00161 0.00523 2.85115 R13 2.06328 -0.00007 0.00013 -0.00002 0.00011 2.06339 R14 2.51876 0.00088 -0.00141 0.00129 0.00015 2.51891 R15 2.05414 0.00000 -0.00002 0.00008 0.00007 2.05421 R16 2.05528 0.00006 0.00031 0.00003 0.00035 2.05563 A1 1.86355 -0.00005 -0.00290 0.00070 -0.00221 1.86134 A2 1.92397 0.00001 -0.00369 0.00039 -0.00364 1.92033 A3 1.90440 0.00022 0.00452 -0.00011 0.00468 1.90908 A4 1.90597 0.00020 -0.00599 0.00004 -0.00562 1.90035 A5 1.89484 -0.00011 -0.00057 -0.00083 -0.00163 1.89320 A6 1.96798 -0.00025 0.00807 -0.00016 0.00785 1.97583 A7 2.01589 0.00000 -0.00439 0.00087 -0.00345 2.01244 A8 2.19353 -0.00009 0.00048 -0.00042 -0.00010 2.19343 A9 2.07259 0.00010 0.00338 -0.00020 0.00331 2.07590 A10 2.12422 -0.00001 -0.00102 0.00082 -0.00051 2.12371 A11 2.12282 0.00024 0.00003 -0.00028 0.00031 2.12313 A12 1.33877 -0.00018 -0.02950 -0.01440 -0.04401 1.29476 A13 2.03607 -0.00023 0.00074 -0.00054 -0.00010 2.03597 A14 2.11927 -0.00064 0.00587 -0.00366 0.00237 2.12164 A15 1.29620 0.00066 0.04034 0.01779 0.05758 1.35377 A16 1.90440 0.00022 0.00455 -0.00011 0.00471 1.90911 A17 1.89483 -0.00011 -0.00056 -0.00083 -0.00163 1.89320 A18 1.96798 -0.00025 0.00805 -0.00016 0.00783 1.97581 A19 1.86356 -0.00005 -0.00290 0.00070 -0.00222 1.86134 A20 1.92397 0.00001 -0.00369 0.00040 -0.00363 1.92034 A21 1.90597 0.00019 -0.00601 0.00004 -0.00564 1.90033 A22 2.01589 0.00000 -0.00442 0.00088 -0.00346 2.01243 A23 2.19353 -0.00009 0.00051 -0.00042 -0.00007 2.19346 A24 2.07258 0.00010 0.00338 -0.00021 0.00330 2.07588 A25 1.33880 -0.00018 -0.02951 -0.01439 -0.04401 1.29478 A26 2.11929 -0.00064 0.00586 -0.00366 0.00235 2.12164 A27 1.29620 0.00066 0.04038 0.01778 0.05761 1.35381 A28 2.12422 -0.00001 -0.00102 0.00082 -0.00052 2.12370 A29 2.12285 0.00023 0.00003 -0.00028 0.00030 2.12316 A30 2.03605 -0.00022 0.00074 -0.00053 -0.00009 2.03596 D1 -2.75950 -0.00004 -0.03299 -0.01228 -0.04557 -2.80507 D2 0.43526 -0.00027 -0.02238 -0.01802 -0.04065 0.39461 D3 -0.71734 0.00002 -0.04217 -0.01119 -0.05362 -0.77096 D4 2.47741 -0.00021 -0.03156 -0.01692 -0.04869 2.42872 D5 1.39065 -0.00016 -0.04177 -0.01231 -0.05448 1.33617 D6 -1.69778 -0.00038 -0.03116 -0.01805 -0.04955 -1.74733 D7 -2.89892 -0.00006 -0.00410 -0.00264 -0.00687 -2.90579 D8 1.35943 -0.00006 -0.00282 -0.00295 -0.00589 1.35354 D9 -0.75491 -0.00006 -0.00006 -0.00232 -0.00269 -0.75760 D10 1.35943 -0.00006 -0.00281 -0.00295 -0.00588 1.35355 D11 -0.66541 -0.00005 -0.00152 -0.00326 -0.00489 -0.67030 D12 -2.77975 -0.00006 0.00124 -0.00263 -0.00169 -2.78144 D13 -0.75491 -0.00006 -0.00007 -0.00232 -0.00271 -0.75762 D14 -2.77975 -0.00006 0.00121 -0.00264 -0.00172 -2.78148 D15 1.38909 -0.00006 0.00398 -0.00201 0.00148 1.39057 D16 3.12387 -0.00027 0.00575 0.00188 0.00752 3.13139 D17 -0.03025 0.00000 -0.01274 0.00269 -0.01016 -0.04041 D18 1.04813 0.00058 0.01598 0.01442 0.02947 1.07760 D19 0.03702 -0.00050 0.01688 -0.00405 0.01280 0.04982 D20 -3.11710 -0.00023 -0.00161 -0.00324 -0.00488 -3.12199 D21 -2.03873 0.00036 0.02712 0.00848 0.03475 -2.00398 D22 -0.78928 -0.00025 -0.02471 -0.01504 -0.03941 -0.82869 D23 -2.87051 -0.00009 -0.00701 -0.00756 -0.01440 -2.88491 D24 1.45846 -0.00023 -0.02959 -0.01684 -0.04648 1.41197 D25 -2.87049 -0.00009 -0.00703 -0.00757 -0.01442 -2.88491 D26 1.33146 0.00006 0.01067 -0.00009 0.01059 1.34205 D27 -0.62276 -0.00007 -0.01191 -0.00937 -0.02149 -0.64425 D28 1.45844 -0.00023 -0.02958 -0.01684 -0.04646 1.41198 D29 -0.62279 -0.00007 -0.01188 -0.00937 -0.02145 -0.64424 D30 -2.57701 -0.00021 -0.03446 -0.01865 -0.05353 -2.63055 D31 1.39071 -0.00016 -0.04176 -0.01232 -0.05447 1.33624 D32 -1.69771 -0.00038 -0.03112 -0.01806 -0.04953 -1.74724 D33 -2.75945 -0.00004 -0.03295 -0.01229 -0.04553 -2.80498 D34 0.43532 -0.00027 -0.02231 -0.01803 -0.04059 0.39473 D35 -0.71728 0.00002 -0.04214 -0.01119 -0.05358 -0.77087 D36 2.47748 -0.00021 -0.03150 -0.01693 -0.04864 2.42884 D37 1.04810 0.00058 0.01597 0.01443 0.02948 1.07757 D38 3.12388 -0.00028 0.00571 0.00189 0.00750 3.13138 D39 -0.03029 0.00000 -0.01280 0.00271 -0.01020 -0.04049 D40 -2.03875 0.00036 0.02714 0.00848 0.03477 -2.00398 D41 0.03704 -0.00050 0.01688 -0.00406 0.01279 0.04983 D42 -3.11714 -0.00023 -0.00163 -0.00324 -0.00490 -3.12205 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.194227 0.001800 NO RMS Displacement 0.047824 0.001200 NO Predicted change in Energy=-1.416890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714806 -1.095547 0.303445 2 1 0 -0.648693 -0.973749 1.392197 3 1 0 -1.168433 -2.079728 0.123871 4 6 0 -1.609676 -0.031283 -0.282130 5 1 0 -2.002498 -0.247712 -1.277667 6 6 0 -1.893620 1.142471 0.282187 7 1 0 -2.541719 1.867527 -0.203532 8 1 0 -1.510610 1.411131 1.264232 9 6 0 0.716197 -1.094649 -0.303578 10 1 0 0.649965 -0.972879 -1.392326 11 1 0 1.171043 -2.078273 -0.124037 12 6 0 1.609743 -0.029317 0.282090 13 1 0 2.002865 -0.245374 1.277590 14 6 0 1.892187 1.144876 -0.282051 15 1 0 2.539381 1.870669 0.203773 16 1 0 1.508880 1.413197 -1.264073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097537 0.000000 3 H 1.098470 1.761242 0.000000 4 C 1.508757 2.148279 2.134399 0.000000 5 H 2.208368 3.080275 2.452805 1.091899 0.000000 6 C 2.529581 2.694505 3.306588 1.332958 2.092273 7 H 3.517733 3.768654 4.192127 2.116686 2.432851 8 H 2.799974 2.539081 3.688307 2.116981 3.074893 9 C 1.554429 2.180182 2.169084 2.557517 3.009561 10 H 2.180204 3.072472 2.613531 2.687958 2.752195 11 H 2.169082 2.613499 2.352575 3.456524 3.840987 12 C 2.557505 2.687903 3.456513 3.268487 3.940663 13 H 3.009566 2.752167 3.840971 3.940687 4.751029 14 C 3.486934 3.707796 4.464330 3.694103 4.254307 15 H 4.404328 4.434736 5.418478 4.590011 5.225980 16 H 3.700768 4.172338 4.614642 3.574371 3.884402 6 7 8 9 10 6 C 0.000000 7 H 1.087042 0.000000 8 H 1.087791 1.850895 0.000000 9 C 3.486972 4.404375 3.700762 0.000000 10 H 3.707900 4.434860 4.172397 1.097537 0.000000 11 H 4.464344 5.418511 4.614596 1.098469 1.761243 12 C 3.694136 4.590041 3.574367 1.508762 2.148291 13 H 4.254356 5.226023 3.884417 2.208364 3.080269 14 C 3.827624 4.493096 3.747121 2.529602 2.694571 15 H 4.493097 5.097400 4.211672 3.517743 3.768712 16 H 3.747161 4.211711 3.938229 2.800034 2.539201 11 12 13 14 15 11 H 0.000000 12 C 2.134389 0.000000 13 H 2.452754 1.091900 0.000000 14 C 3.306615 1.332950 2.092254 0.000000 15 H 4.192129 2.116673 2.432812 1.087042 0.000000 16 H 3.688384 2.116988 3.074887 1.087791 1.850887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725581 -1.099091 -0.278532 2 1 0 0.697170 -0.977269 -1.368917 3 1 0 1.173319 -2.083003 -0.083379 4 6 0 1.598959 -0.034311 0.337750 5 1 0 1.957171 -0.250558 1.346296 6 6 0 1.901567 1.139651 -0.216341 7 1 0 2.531993 1.865077 0.291577 8 1 0 1.552661 1.408134 -1.211062 9 6 0 -0.725604 -1.099110 0.278525 10 1 0 -0.697225 -0.977364 1.368919 11 1 0 -1.173345 -2.083003 0.083289 12 6 0 -1.598970 -0.034294 -0.337723 13 1 0 -1.957216 -0.250534 -1.346259 14 6 0 -1.901523 1.139691 0.216334 15 1 0 -2.531937 1.865114 -0.291603 16 1 0 -1.552651 1.408190 1.211062 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1417375 2.4493834 1.8577537 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5847517874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000002 0.005093 0.000001 Ang= -0.58 deg. 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 canonical form, NReq=19627039. 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) = -234.608847185 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002881813 0.000905462 0.000832325 2 1 0.000386896 0.000010868 -0.000105793 3 1 0.000249865 -0.000137655 0.000049042 4 6 0.003739796 -0.000721155 -0.001000120 5 1 -0.000388785 0.000100410 0.000242676 6 6 -0.002069940 -0.000800053 0.001511212 7 1 0.000868519 0.000559382 -0.000236997 8 1 -0.000152428 0.000082210 0.000108827 9 6 0.002884740 0.000911619 -0.000831471 10 1 -0.000388570 0.000011001 0.000105989 11 1 -0.000250368 -0.000138742 -0.000050170 12 6 -0.003741283 -0.000733487 0.001005844 13 1 0.000387321 0.000100666 -0.000242384 14 6 0.002076056 -0.000791300 -0.001518234 15 1 -0.000869260 0.000558595 0.000237361 16 1 0.000149255 0.000082178 -0.000108107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741283 RMS 0.001193953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001620895 RMS 0.000416986 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.99D-04 DEPred=-1.42D-04 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 3.3941D+00 9.8359D-01 Trust test= 2.11D+00 RLast= 3.28D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00099 0.00386 0.01294 0.01922 0.01992 Eigenvalues --- 0.02693 0.02777 0.03518 0.04617 0.04803 Eigenvalues --- 0.05047 0.05270 0.05665 0.06053 0.06840 Eigenvalues --- 0.07309 0.08420 0.09791 0.09953 0.10265 Eigenvalues --- 0.11288 0.12939 0.13904 0.15122 0.15998 Eigenvalues --- 0.17159 0.21766 0.32994 0.34752 0.34771 Eigenvalues --- 0.34825 0.34828 0.34840 0.34916 0.34977 Eigenvalues --- 0.34978 0.35007 0.35928 0.41821 0.44403 Eigenvalues --- 0.49759 0.62193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.02222173D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.71584 0.00000 0.00000 0.00459 0.27957 Iteration 1 RMS(Cart)= 0.10952665 RMS(Int)= 0.05023432 Iteration 2 RMS(Cart)= 0.03576602 RMS(Int)= 0.02555153 Iteration 3 RMS(Cart)= 0.03149820 RMS(Int)= 0.00408770 Iteration 4 RMS(Cart)= 0.00430095 RMS(Int)= 0.00272735 Iteration 5 RMS(Cart)= 0.00001038 RMS(Int)= 0.00272734 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00272734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07405 -0.00008 -0.00064 0.00163 0.00099 2.07503 R2 2.07581 0.00001 -0.00052 0.00268 0.00216 2.07797 R3 2.85114 -0.00162 -0.00296 0.01109 0.00664 2.85778 R4 2.93744 0.00078 0.00949 -0.01067 0.00118 2.93862 R5 2.06339 -0.00010 -0.00050 0.00052 0.00002 2.06341 R6 2.51893 0.00055 0.00264 -0.00249 0.00270 2.52163 R7 2.05421 -0.00004 0.00003 0.00000 0.00003 2.05424 R8 2.05563 0.00006 -0.00005 0.00133 0.00128 2.05690 R9 7.23316 -0.00016 -0.19401 0.88581 0.69038 7.92354 R10 2.07404 -0.00008 -0.00064 0.00163 0.00099 2.07503 R11 2.07581 0.00001 -0.00052 0.00268 0.00216 2.07796 R12 2.85115 -0.00162 -0.00296 0.01111 0.00666 2.85781 R13 2.06339 -0.00010 -0.00049 0.00052 0.00003 2.06342 R14 2.51891 0.00056 0.00265 -0.00247 0.00274 2.52165 R15 2.05421 -0.00004 0.00002 0.00000 0.00002 2.05423 R16 2.05563 0.00006 -0.00005 0.00133 0.00128 2.05691 A1 1.86134 0.00004 0.00223 -0.00547 -0.00337 1.85797 A2 1.92033 0.00019 0.00285 -0.00963 -0.00926 1.91106 A3 1.90908 0.00001 -0.00328 0.01184 0.01105 1.92013 A4 1.90035 0.00035 0.00607 -0.01634 -0.00699 1.89336 A5 1.89320 -0.00033 -0.00060 -0.00659 -0.00895 1.88425 A6 1.97583 -0.00025 -0.00688 0.02431 0.01611 1.99194 A7 2.01244 0.00027 0.00369 -0.00925 -0.00491 2.00753 A8 2.19343 0.00002 -0.00460 0.00390 -0.00220 2.19123 A9 2.07590 -0.00026 0.00130 0.00513 0.00750 2.08340 A10 2.12371 0.00016 0.00245 -0.00130 -0.00299 2.12072 A11 2.12313 0.00007 -0.00260 0.00221 0.00436 2.12749 A12 1.29476 -0.00045 0.02664 -0.17397 -0.14885 1.14591 A13 2.03597 -0.00022 -0.00007 -0.00215 -0.00236 2.03361 A14 2.12164 -0.00073 -0.02211 0.01201 -0.00788 2.11376 A15 1.35377 0.00058 -0.02749 0.20867 0.17665 1.53042 A16 1.90911 0.00001 -0.00329 0.01190 0.01110 1.92021 A17 1.89320 -0.00033 -0.00060 -0.00659 -0.00895 1.88425 A18 1.97581 -0.00025 -0.00687 0.02425 0.01607 1.99188 A19 1.86134 0.00004 0.00222 -0.00547 -0.00337 1.85797 A20 1.92034 0.00019 0.00285 -0.00961 -0.00925 1.91109 A21 1.90033 0.00035 0.00608 -0.01637 -0.00701 1.89332 A22 2.01243 0.00027 0.00370 -0.00930 -0.00496 2.00746 A23 2.19346 0.00001 -0.00462 0.00397 -0.00215 2.19131 A24 2.07588 -0.00026 0.00132 0.00511 0.00749 2.08337 A25 1.29478 -0.00045 0.02663 -0.17397 -0.14886 1.14593 A26 2.12164 -0.00073 -0.02211 0.01194 -0.00796 2.11368 A27 1.35381 0.00058 -0.02754 0.20876 0.17669 1.53050 A28 2.12370 0.00016 0.00246 -0.00132 -0.00301 2.12069 A29 2.12316 0.00007 -0.00263 0.00222 0.00435 2.12750 A30 2.03596 -0.00022 -0.00005 -0.00215 -0.00232 2.03363 D1 -2.80507 -0.00014 0.03861 -0.17985 -0.14402 -2.94909 D2 0.39461 -0.00065 0.02481 -0.17564 -0.15274 0.24187 D3 -0.77096 0.00021 0.04665 -0.20133 -0.15714 -0.92810 D4 2.42872 -0.00029 0.03285 -0.19712 -0.16586 2.26286 D5 1.33617 -0.00012 0.04556 -0.20530 -0.16297 1.17320 D6 -1.74733 -0.00063 0.03177 -0.20108 -0.17170 -1.91903 D7 -2.90579 -0.00018 -0.02355 -0.01222 -0.03653 -2.94232 D8 1.35354 -0.00005 -0.02409 -0.00852 -0.03351 1.32003 D9 -0.75760 -0.00010 -0.02692 0.00113 -0.02867 -0.78627 D10 1.35355 -0.00005 -0.02410 -0.00848 -0.03349 1.32007 D11 -0.67030 0.00008 -0.02463 -0.00478 -0.03047 -0.70077 D12 -2.78144 0.00003 -0.02747 0.00487 -0.02562 -2.80706 D13 -0.75762 -0.00010 -0.02691 0.00110 -0.02869 -0.78631 D14 -2.78148 0.00003 -0.02745 0.00480 -0.02567 -2.80715 D15 1.39057 -0.00001 -0.03028 0.01444 -0.02083 1.36975 D16 3.13139 -0.00032 -0.00834 0.03056 0.02119 -3.13060 D17 -0.04041 0.00043 0.01510 -0.02026 -0.00656 -0.04697 D18 1.07760 0.00078 0.00217 0.11184 0.10593 1.18353 D19 0.04982 -0.00086 -0.02260 0.03535 0.01252 0.06233 D20 -3.12199 -0.00010 0.00084 -0.01548 -0.01524 -3.13723 D21 -2.00398 0.00025 -0.01209 0.11662 0.09725 -1.90673 D22 -0.82869 -0.00013 -0.00187 -0.14042 -0.13728 -0.96596 D23 -2.88491 -0.00007 -0.01730 -0.04409 -0.06003 -2.94493 D24 1.41197 -0.00012 -0.00494 -0.16178 -0.16530 1.24667 D25 -2.88491 -0.00007 -0.01730 -0.04411 -0.06004 -2.94495 D26 1.34205 -0.00001 -0.03274 0.05222 0.01721 1.35926 D27 -0.64425 -0.00006 -0.02038 -0.06547 -0.08807 -0.73232 D28 1.41198 -0.00012 -0.00494 -0.16175 -0.16527 1.24671 D29 -0.64424 -0.00006 -0.02037 -0.06541 -0.08801 -0.73226 D30 -2.63055 -0.00012 -0.00801 -0.18311 -0.19329 -2.82384 D31 1.33624 -0.00012 0.04553 -0.20525 -0.16296 1.17328 D32 -1.74724 -0.00063 0.03173 -0.20099 -0.17164 -1.91888 D33 -2.80498 -0.00015 0.03857 -0.17975 -0.14396 -2.94894 D34 0.39473 -0.00065 0.02476 -0.17549 -0.15264 0.24209 D35 -0.77087 0.00021 0.04660 -0.20123 -0.15709 -0.92796 D36 2.42884 -0.00029 0.03280 -0.19697 -0.16577 2.26307 D37 1.07757 0.00078 0.00218 0.11184 0.10594 1.18351 D38 3.13138 -0.00032 -0.00834 0.03048 0.02112 -3.13069 D39 -0.04049 0.00043 0.01516 -0.02038 -0.00661 -0.04710 D40 -2.00398 0.00025 -0.01209 0.11668 0.09731 -1.90668 D41 0.04983 -0.00086 -0.02261 0.03532 0.01248 0.06231 D42 -3.12205 -0.00010 0.00089 -0.01554 -0.01525 -3.13730 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.589084 0.001800 NO RMS Displacement 0.150138 0.001200 NO Predicted change in Energy=-1.993159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717587 -1.058033 0.297666 2 1 0 -0.671704 -0.955367 1.389953 3 1 0 -1.167702 -2.040789 0.095843 4 6 0 -1.623644 0.010344 -0.272066 5 1 0 -1.885599 -0.119108 -1.324155 6 6 0 -2.061738 1.086685 0.383795 7 1 0 -2.721428 1.810236 -0.088406 8 1 0 -1.822090 1.258823 1.431506 9 6 0 0.718930 -1.057169 -0.297822 10 1 0 0.673007 -0.954581 -1.390115 11 1 0 1.170250 -2.039361 -0.095945 12 6 0 1.623656 0.012312 0.271993 13 1 0 1.885759 -0.116960 1.324073 14 6 0 2.060384 1.089342 -0.383670 15 1 0 2.719100 1.813653 0.088720 16 1 0 1.820610 1.261333 -1.431377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098060 0.000000 3 H 1.099612 1.760362 0.000000 4 C 1.512271 2.145016 2.133164 0.000000 5 H 2.208197 3.088568 2.494921 1.091911 0.000000 6 C 2.532583 2.667306 3.265473 1.334388 2.098108 7 H 3.520142 3.746395 4.156731 2.116241 2.438863 8 H 2.805948 2.495546 3.619345 2.121377 3.081622 9 C 1.555052 2.189249 2.163761 2.574471 2.952438 10 H 2.189304 3.088207 2.603099 2.730516 2.692365 11 H 2.163761 2.603023 2.345805 3.469604 3.812360 12 C 2.574435 2.730369 3.469572 3.292562 3.857439 13 H 2.952379 2.692190 3.812255 3.857431 4.608282 14 C 3.576668 3.845891 4.521968 3.840410 4.232687 15 H 4.483420 4.567081 5.473939 4.716091 5.189897 16 H 3.848569 4.368671 4.708122 3.843417 3.956399 6 7 8 9 10 6 C 0.000000 7 H 1.087056 0.000000 8 H 1.088467 1.850135 0.000000 9 C 3.576706 4.483518 3.848529 0.000000 10 H 3.846082 4.567367 4.368776 1.098060 0.000000 11 H 4.521953 5.473994 4.707996 1.099612 1.760362 12 C 3.840431 4.716161 3.843362 1.512286 2.145045 13 H 4.232684 5.189928 3.956320 2.208173 3.088558 14 C 4.192958 4.844852 4.289195 2.532662 2.667465 15 H 4.844787 5.443411 4.767947 3.520187 3.746541 16 H 4.289286 4.768120 4.633073 2.806082 2.495790 11 12 13 14 15 11 H 0.000000 12 C 2.133148 0.000000 13 H 2.494801 1.091916 0.000000 14 C 3.265564 1.334398 2.098105 0.000000 15 H 4.156773 2.116227 2.438815 1.087054 0.000000 16 H 3.619520 2.121394 3.081629 1.088468 1.850145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739869 -1.066673 -0.239020 2 1 0 0.781914 -0.963965 -1.331457 3 1 0 1.172906 -2.049164 -0.001667 4 6 0 1.596510 0.002226 0.401748 5 1 0 1.773087 -0.127132 1.471494 6 6 0 2.085261 1.078880 -0.216741 7 1 0 2.704389 1.802809 0.306995 8 1 0 1.930539 1.250938 -1.280328 9 6 0 -0.739884 -1.066736 0.239013 10 1 0 -0.782016 -0.964190 1.331463 11 1 0 -1.172897 -2.049194 0.001480 12 6 0 -1.596520 0.002222 -0.401698 13 1 0 -1.773084 -0.127143 -1.471451 14 6 0 -2.085231 1.078940 0.216735 15 1 0 -2.704273 1.802874 -0.307089 16 1 0 -1.930597 1.251011 1.280334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4269119 2.2062380 1.7634460 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5764295947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.000002 0.016415 -0.000001 Ang= -1.88 deg. 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 canonical form, NReq=19627039. 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) = -234.609491689 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003571722 0.001929708 -0.000712826 2 1 0.001241915 -0.000162249 -0.000239108 3 1 0.000362624 -0.000035515 0.000025980 4 6 0.006710270 0.000029285 0.001061821 5 1 -0.000964142 0.000486953 0.000290418 6 6 -0.003036063 -0.003214551 -0.000232773 7 1 0.001114077 0.000906801 -0.000099310 8 1 0.000702486 0.000059740 -0.000445834 9 6 0.003581849 0.001942526 0.000713083 10 1 -0.001246223 -0.000162067 0.000239572 11 1 -0.000364630 -0.000036902 -0.000027876 12 6 -0.006709937 0.000025640 -0.001060053 13 1 0.000962515 0.000490979 -0.000292257 14 6 0.003034855 -0.003227574 0.000234617 15 1 -0.001112890 0.000906608 0.000097445 16 1 -0.000704983 0.000060617 0.000447100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710270 RMS 0.001921733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003333702 RMS 0.000780534 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -6.45D-04 DEPred=-1.99D-04 R= 3.23D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 3.3941D+00 3.1097D+00 Trust test= 3.23D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00062 0.00345 0.01246 0.01947 0.01991 Eigenvalues --- 0.02753 0.02957 0.03359 0.04081 0.04393 Eigenvalues --- 0.04929 0.05176 0.05615 0.05748 0.07412 Eigenvalues --- 0.07722 0.08880 0.09889 0.09943 0.10450 Eigenvalues --- 0.11189 0.12720 0.13110 0.14740 0.15993 Eigenvalues --- 0.16986 0.21775 0.32330 0.34752 0.34763 Eigenvalues --- 0.34825 0.34828 0.34839 0.34905 0.34977 Eigenvalues --- 0.34978 0.35014 0.35650 0.41990 0.44403 Eigenvalues --- 0.47386 0.63040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.05682332D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68925 -1.04879 0.00000 0.02139 0.33815 Iteration 1 RMS(Cart)= 0.09486230 RMS(Int)= 0.02574229 Iteration 2 RMS(Cart)= 0.03263220 RMS(Int)= 0.00383681 Iteration 3 RMS(Cart)= 0.00395116 RMS(Int)= 0.00265260 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00265259 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 -0.00020 0.00017 -0.00004 0.00012 2.07516 R2 2.07797 -0.00012 0.00093 0.00009 0.00102 2.07899 R3 2.85778 -0.00333 0.00024 -0.00087 -0.00172 2.85606 R4 2.93862 -0.00120 0.00672 -0.00638 0.00232 2.94094 R5 2.06341 -0.00011 -0.00028 0.00008 -0.00020 2.06321 R6 2.52163 -0.00133 0.00205 -0.00277 0.00164 2.52327 R7 2.05424 -0.00003 -0.00008 0.00030 0.00022 2.05446 R8 2.05690 -0.00026 0.00073 -0.00101 -0.00028 2.05663 R9 7.92354 -0.00138 0.31791 0.13265 0.44918 8.37273 R10 2.07503 -0.00020 0.00017 -0.00004 0.00012 2.07516 R11 2.07796 -0.00012 0.00093 0.00009 0.00102 2.07899 R12 2.85781 -0.00333 0.00025 -0.00088 -0.00173 2.85608 R13 2.06342 -0.00011 -0.00028 0.00008 -0.00021 2.06322 R14 2.52165 -0.00134 0.00208 -0.00284 0.00161 2.52326 R15 2.05423 -0.00003 -0.00008 0.00030 0.00022 2.05445 R16 2.05691 -0.00026 0.00073 -0.00101 -0.00028 2.05663 A1 1.85797 0.00021 0.00028 -0.00093 -0.00079 1.85718 A2 1.91106 0.00058 -0.00327 0.00296 -0.00221 1.90885 A3 1.92013 -0.00065 0.00357 -0.00438 0.00143 1.92156 A4 1.89336 0.00035 0.00104 -0.00270 0.00151 1.89487 A5 1.88425 -0.00055 -0.00687 0.00095 -0.00722 1.87703 A6 1.99194 0.00008 0.00470 0.00378 0.00671 1.99865 A7 2.00753 0.00076 0.00022 0.00262 0.00324 2.01077 A8 2.19123 0.00040 -0.00320 0.00145 -0.00301 2.18822 A9 2.08340 -0.00112 0.00362 -0.00363 0.00057 2.08397 A10 2.12072 0.00045 -0.00094 0.00411 -0.00197 2.11875 A11 2.12749 -0.00043 0.00218 -0.00365 0.00315 2.13064 A12 1.14591 -0.00093 -0.07698 -0.04003 -0.11900 1.02691 A13 2.03361 0.00006 -0.00186 0.00031 -0.00057 2.03304 A14 2.11376 -0.00050 -0.01481 -0.01420 -0.02574 2.08802 A15 1.53042 -0.00002 0.08872 0.03720 0.12190 1.65232 A16 1.92021 -0.00066 0.00358 -0.00439 0.00143 1.92164 A17 1.88425 -0.00055 -0.00687 0.00094 -0.00722 1.87703 A18 1.99188 0.00008 0.00468 0.00378 0.00670 1.99859 A19 1.85797 0.00021 0.00027 -0.00093 -0.00079 1.85718 A20 1.91109 0.00058 -0.00327 0.00296 -0.00221 1.90888 A21 1.89332 0.00035 0.00104 -0.00270 0.00152 1.89484 A22 2.00746 0.00076 0.00020 0.00265 0.00325 2.01071 A23 2.19131 0.00039 -0.00318 0.00143 -0.00302 2.18830 A24 2.08337 -0.00112 0.00363 -0.00364 0.00057 2.08394 A25 1.14593 -0.00092 -0.07699 -0.04003 -0.11900 1.02692 A26 2.11368 -0.00050 -0.01486 -0.01419 -0.02578 2.08791 A27 1.53050 -0.00002 0.08871 0.03719 0.12189 1.65239 A28 2.12069 0.00045 -0.00096 0.00412 -0.00198 2.11871 A29 2.12750 -0.00043 0.00217 -0.00366 0.00314 2.13064 A30 2.03363 0.00006 -0.00183 0.00030 -0.00054 2.03309 D1 -2.94909 -0.00048 -0.06777 -0.03180 -0.10207 -3.05117 D2 0.24187 -0.00127 -0.08439 -0.04218 -0.12810 0.11377 D3 -0.92810 0.00027 -0.06834 -0.03280 -0.10338 -1.03148 D4 2.26286 -0.00052 -0.08496 -0.04319 -0.12940 2.13346 D5 1.17320 -0.00012 -0.07339 -0.03108 -0.10713 1.06607 D6 -1.91903 -0.00091 -0.09001 -0.04146 -0.13315 -2.05218 D7 -2.94232 -0.00062 -0.03023 -0.04060 -0.07123 -3.01355 D8 1.32003 -0.00021 -0.02866 -0.03766 -0.06702 1.25301 D9 -0.78627 -0.00031 -0.02812 -0.03734 -0.06808 -0.85434 D10 1.32007 -0.00021 -0.02866 -0.03767 -0.06702 1.25305 D11 -0.70077 0.00020 -0.02708 -0.03473 -0.06280 -0.76357 D12 -2.80706 0.00010 -0.02655 -0.03441 -0.06386 -2.87093 D13 -0.78631 -0.00031 -0.02813 -0.03733 -0.06808 -0.85439 D14 -2.80715 0.00010 -0.02655 -0.03440 -0.06386 -2.87101 D15 1.36975 0.00000 -0.02602 -0.03407 -0.06492 1.30483 D16 -3.13060 -0.00052 0.00939 0.00082 0.00927 -3.12132 D17 -0.04697 0.00110 0.00861 0.01707 0.02421 -0.02276 D18 1.18353 0.00061 0.06416 0.03777 0.09455 1.27808 D19 0.06233 -0.00140 -0.00763 -0.01014 -0.01782 0.04451 D20 -3.13723 0.00023 -0.00841 0.00610 -0.00288 -3.14011 D21 -1.90673 -0.00026 0.04714 0.02680 0.06746 -1.83927 D22 -0.96596 0.00019 -0.08099 -0.04409 -0.11874 -1.08470 D23 -2.94493 -0.00003 -0.04257 -0.03381 -0.07496 -3.01990 D24 1.24667 0.00006 -0.09762 -0.05493 -0.15015 1.09652 D25 -2.94495 -0.00003 -0.04257 -0.03379 -0.07494 -3.01990 D26 1.35926 -0.00026 -0.00415 -0.02351 -0.03117 1.32809 D27 -0.73232 -0.00016 -0.05920 -0.04463 -0.10635 -0.83867 D28 1.24671 0.00006 -0.09760 -0.05493 -0.15013 1.09658 D29 -0.73226 -0.00016 -0.05918 -0.04464 -0.10635 -0.83861 D30 -2.82384 -0.00007 -0.11423 -0.06577 -0.18154 -3.00538 D31 1.17328 -0.00012 -0.07339 -0.03110 -0.10715 1.06612 D32 -1.91888 -0.00092 -0.09000 -0.04150 -0.13319 -2.05207 D33 -2.94894 -0.00048 -0.06776 -0.03183 -0.10211 -3.05104 D34 0.24209 -0.00127 -0.08437 -0.04223 -0.12814 0.11395 D35 -0.92796 0.00027 -0.06834 -0.03283 -0.10340 -1.03136 D36 2.26307 -0.00052 -0.08495 -0.04323 -0.12943 2.13363 D37 1.18351 0.00061 0.06417 0.03778 0.09458 1.27809 D38 -3.13069 -0.00052 0.00935 0.00085 0.00926 -3.12143 D39 -0.04710 0.00110 0.00862 0.01709 0.02424 -0.02287 D40 -1.90668 -0.00026 0.04717 0.02680 0.06748 -1.83920 D41 0.06231 -0.00139 -0.00765 -0.01013 -0.01784 0.04447 D42 -3.13730 0.00023 -0.00838 0.00611 -0.00286 -3.14015 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.391222 0.001800 NO RMS Displacement 0.111939 0.001200 NO Predicted change in Energy=-1.742965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722937 -1.035192 0.286107 2 1 0 -0.695363 -0.969196 1.381900 3 1 0 -1.174502 -2.008917 0.044679 4 6 0 -1.613773 0.056987 -0.259572 5 1 0 -1.780432 0.025669 -1.338125 6 6 0 -2.167449 1.035196 0.461166 7 1 0 -2.814934 1.779000 0.003492 8 1 0 -2.028929 1.109034 1.538106 9 6 0 0.724264 -1.034321 -0.286267 10 1 0 0.696691 -0.968368 -1.382063 11 1 0 1.177019 -2.007482 -0.044795 12 6 0 1.613730 0.058944 0.259507 13 1 0 1.780393 0.027695 1.338067 14 6 0 2.166167 1.037980 -0.461046 15 1 0 2.812624 1.782551 -0.003177 16 1 0 2.027635 1.111779 -1.537987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098125 0.000000 3 H 1.100154 1.760328 0.000000 4 C 1.511360 2.142652 2.133890 0.000000 5 H 2.209491 3.092842 2.533543 1.091803 0.000000 6 C 2.530567 2.651863 3.228936 1.335258 2.099137 7 H 3.517954 3.734324 4.128078 2.115968 2.438093 8 H 2.805499 2.474235 3.561178 2.123865 3.083527 9 C 1.556279 2.191430 2.159786 2.580326 2.916074 10 H 2.191484 3.094723 2.572877 2.765788 2.669490 11 H 2.159786 2.572802 2.353223 3.478028 3.814829 12 C 2.580282 2.765638 3.477994 3.268979 3.751516 13 H 2.915992 2.669285 3.814714 3.751488 4.454377 14 C 3.633622 3.951401 4.549660 3.910356 4.167695 15 H 4.530293 4.668675 5.502244 4.757762 5.095575 16 H 3.937316 4.502324 4.743128 4.000848 3.964966 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.088320 1.849784 0.000000 9 C 3.633671 4.530415 3.937306 0.000000 10 H 3.951590 4.668973 4.502443 1.098125 0.000000 11 H 4.549654 5.502314 4.743032 1.100153 1.760328 12 C 3.910378 4.757857 4.000809 1.511373 2.142681 13 H 4.167670 5.095605 3.964876 2.209467 3.092839 14 C 4.430656 5.057299 4.647633 2.530625 2.651993 15 H 5.057201 5.627563 5.125409 3.517976 3.734442 16 H 4.647710 5.125604 5.090980 2.805588 2.474417 11 12 13 14 15 11 H 0.000000 12 C 2.133877 0.000000 13 H 2.533439 1.091808 0.000000 14 C 3.229012 1.335251 2.099120 0.000000 15 H 4.128109 2.115933 2.438023 1.087169 0.000000 16 H 3.561314 2.123856 3.083513 1.088319 1.849807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751498 -1.047757 -0.201822 2 1 0 0.849002 -0.981704 -1.293614 3 1 0 1.173194 -2.021220 0.089520 4 6 0 1.573632 0.044933 0.441865 5 1 0 1.616250 0.013645 1.532387 6 6 0 2.205269 1.023532 -0.211047 7 1 0 2.795888 1.767702 0.317465 8 1 0 2.190395 1.097357 -1.296758 9 6 0 -0.751526 -1.047815 0.201814 10 1 0 -0.849113 -0.981919 1.293607 11 1 0 -1.173194 -2.021237 -0.089702 12 6 0 -1.573641 0.044940 -0.441818 13 1 0 -1.616223 0.013662 -1.532347 14 6 0 -2.205236 1.023587 0.211046 15 1 0 -2.795733 1.767791 -0.317546 16 1 0 -2.190443 1.097399 1.296759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6856236 2.0791694 1.7127449 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7155960630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000001 0.012232 0.000001 Ang= -1.40 deg. 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 canonical form, NReq=19627039. 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) = -234.610037564 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001552318 0.001849565 -0.001664205 2 1 0.001275622 -0.000230291 -0.000190593 3 1 0.000172142 0.000038946 -0.000001579 4 6 0.005186391 0.000293904 0.002703033 5 1 -0.000801023 0.000472141 0.000195560 6 6 -0.001804169 -0.003028098 -0.002312407 7 1 0.000826688 0.000727332 0.000272370 8 1 0.000737268 -0.000123277 -0.000250148 9 6 0.001561076 0.001859901 0.001665711 10 1 -0.001279270 -0.000230047 0.000190895 11 1 -0.000174201 0.000037742 -0.000000121 12 6 -0.005193236 0.000278541 -0.002692914 13 1 0.000799600 0.000474870 -0.000197026 14 6 0.001806617 -0.003029080 0.002307809 15 1 -0.000823959 0.000728390 -0.000276139 16 1 -0.000737229 -0.000120539 0.000249754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193236 RMS 0.001649016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002994299 RMS 0.000810087 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -5.46D-04 DEPred=-1.74D-04 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-01 DXNew= 5.0454D+00 2.3698D+00 Trust test= 3.13D+00 RLast= 7.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00042 0.00295 0.01195 0.01910 0.01990 Eigenvalues --- 0.02784 0.02805 0.03208 0.03835 0.03864 Eigenvalues --- 0.04031 0.05089 0.05584 0.05658 0.06977 Eigenvalues --- 0.08733 0.09146 0.09512 0.10029 0.10551 Eigenvalues --- 0.10644 0.11908 0.13249 0.14505 0.15998 Eigenvalues --- 0.16050 0.21804 0.32542 0.34752 0.34759 Eigenvalues --- 0.34825 0.34828 0.34840 0.34899 0.34977 Eigenvalues --- 0.34978 0.35014 0.35643 0.41499 0.42074 Eigenvalues --- 0.44403 0.60939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.41314586D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.73752 0.00000 0.00325 0.00055 0.25867 Iteration 1 RMS(Cart)= 0.13657762 RMS(Int)= 0.03128196 Iteration 2 RMS(Cart)= 0.03884876 RMS(Int)= 0.00495922 Iteration 3 RMS(Cart)= 0.00669741 RMS(Int)= 0.00158609 Iteration 4 RMS(Cart)= 0.00001483 RMS(Int)= 0.00158607 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00158607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07516 -0.00017 -0.00053 0.00005 -0.00047 2.07468 R2 2.07899 -0.00010 -0.00117 0.00210 0.00093 2.07992 R3 2.85606 -0.00299 -0.00359 -0.00777 -0.01155 2.84450 R4 2.94094 -0.00256 0.00063 -0.00126 -0.00246 2.93848 R5 2.06321 -0.00009 -0.00002 -0.00062 -0.00064 2.06257 R6 2.52327 -0.00206 -0.00099 0.00190 -0.00078 2.52249 R7 2.05446 -0.00011 -0.00009 -0.00008 -0.00017 2.05429 R8 2.05663 -0.00016 -0.00039 -0.00028 -0.00066 2.05596 R9 8.37273 -0.00169 -0.38427 0.85981 0.47723 8.84996 R10 2.07516 -0.00017 -0.00053 0.00005 -0.00048 2.07468 R11 2.07899 -0.00011 -0.00117 0.00210 0.00093 2.07992 R12 2.85608 -0.00299 -0.00360 -0.00779 -0.01159 2.84449 R13 2.06322 -0.00009 -0.00003 -0.00062 -0.00065 2.06257 R14 2.52326 -0.00205 -0.00099 0.00193 -0.00075 2.52251 R15 2.05445 -0.00011 -0.00009 -0.00008 -0.00016 2.05429 R16 2.05663 -0.00016 -0.00038 -0.00028 -0.00066 2.05596 A1 1.85718 0.00023 0.00215 -0.00145 0.00061 1.85779 A2 1.90885 0.00052 0.00452 0.00154 0.00674 1.91559 A3 1.92156 -0.00077 -0.00519 -0.00292 -0.00853 1.91303 A4 1.89487 0.00015 0.00391 0.00417 0.00771 1.90258 A5 1.87703 -0.00049 0.00458 -0.01229 -0.00723 1.86980 A6 1.99865 0.00036 -0.00922 0.01004 0.00063 1.99928 A7 2.01077 0.00054 0.00203 0.00840 0.01135 2.02212 A8 2.18822 0.00068 0.00112 -0.00332 -0.00507 2.18315 A9 2.08397 -0.00120 -0.00331 -0.00401 -0.00633 2.07764 A10 2.11875 0.00056 0.00165 0.00077 -0.00223 2.11652 A11 2.13064 -0.00062 -0.00215 0.00037 -0.00110 2.12955 A12 1.02691 -0.00092 0.08571 -0.24964 -0.16480 0.86211 A13 2.03304 0.00010 0.00070 0.00005 0.00408 2.03712 A14 2.08802 -0.00005 0.00654 -0.06635 -0.05567 2.03235 A15 1.65232 -0.00022 -0.09855 0.25570 0.15795 1.81026 A16 1.92164 -0.00077 -0.00521 -0.00295 -0.00858 1.91306 A17 1.87703 -0.00049 0.00458 -0.01230 -0.00723 1.86980 A18 1.99859 0.00036 -0.00920 0.01006 0.00065 1.99924 A19 1.85718 0.00023 0.00215 -0.00145 0.00061 1.85779 A20 1.90888 0.00052 0.00451 0.00153 0.00672 1.91560 A21 1.89484 0.00015 0.00392 0.00420 0.00775 1.90259 A22 2.01071 0.00054 0.00205 0.00842 0.01139 2.02210 A23 2.18830 0.00067 0.00110 -0.00337 -0.00513 2.18317 A24 2.08394 -0.00120 -0.00331 -0.00398 -0.00630 2.07765 A25 1.02692 -0.00091 0.08571 -0.24966 -0.16482 0.86210 A26 2.08791 -0.00005 0.00658 -0.06638 -0.05565 2.03225 A27 1.65239 -0.00022 -0.09858 0.25565 0.15788 1.81027 A28 2.11871 0.00057 0.00166 0.00079 -0.00220 2.11651 A29 2.13064 -0.00062 -0.00215 0.00035 -0.00112 2.12952 A30 2.03309 0.00010 0.00068 0.00007 0.00406 2.03715 D1 -3.05117 -0.00055 0.08140 -0.21473 -0.13261 3.09941 D2 0.11377 -0.00117 0.08719 -0.26891 -0.18152 -0.06775 D3 -1.03148 0.00008 0.08879 -0.21331 -0.12384 -1.15532 D4 2.13346 -0.00054 0.09458 -0.26749 -0.17275 1.96071 D5 1.06607 -0.00021 0.09134 -0.21945 -0.12710 0.93896 D6 -2.05218 -0.00083 0.09713 -0.27362 -0.17601 -2.22820 D7 -3.01355 -0.00069 0.02942 -0.19301 -0.16316 3.10647 D8 1.25301 -0.00028 0.02713 -0.18290 -0.15549 1.09752 D9 -0.85434 -0.00035 0.02485 -0.18583 -0.16055 -1.01490 D10 1.25305 -0.00028 0.02711 -0.18291 -0.15552 1.09753 D11 -0.76357 0.00013 0.02482 -0.17280 -0.14785 -0.91142 D12 -2.87093 0.00006 0.02254 -0.17573 -0.15291 -3.02384 D13 -0.85439 -0.00035 0.02486 -0.18580 -0.16051 -1.01490 D14 -2.87101 0.00006 0.02256 -0.17569 -0.15284 -3.02385 D15 1.30483 0.00000 0.02028 -0.17862 -0.15791 1.14692 D16 -3.12132 -0.00047 -0.01082 0.01042 -0.00027 -3.12159 D17 -0.02276 0.00082 0.00033 0.04474 0.04460 0.02184 D18 1.27808 0.00026 -0.06151 0.20502 0.14625 1.42432 D19 0.04451 -0.00113 -0.00495 -0.04599 -0.05083 -0.00632 D20 -3.14011 0.00015 0.00621 -0.01167 -0.00596 3.13712 D21 -1.83927 -0.00041 -0.05563 0.14861 0.09569 -1.74359 D22 -1.08470 0.00044 0.07960 -0.24624 -0.16337 -1.24807 D23 -3.01990 0.00007 0.03896 -0.18139 -0.14292 3.12037 D24 1.09652 0.00013 0.09746 -0.33917 -0.23927 0.85725 D25 -3.01990 0.00007 0.03896 -0.18132 -0.14286 3.12043 D26 1.32809 -0.00030 -0.00167 -0.11647 -0.12242 1.20568 D27 -0.83867 -0.00024 0.05683 -0.27425 -0.21876 -1.05744 D28 1.09658 0.00013 0.09744 -0.33917 -0.23929 0.85729 D29 -0.83861 -0.00024 0.05680 -0.27431 -0.21885 -1.05746 D30 -3.00538 -0.00018 0.11531 -0.43209 -0.31520 2.96261 D31 1.06612 -0.00021 0.09134 -0.21953 -0.12719 0.93893 D32 -2.05207 -0.00083 0.09711 -0.27371 -0.17612 -2.22819 D33 -3.05104 -0.00056 0.08138 -0.21485 -0.13275 3.09939 D34 0.11395 -0.00118 0.08715 -0.26902 -0.18168 -0.06773 D35 -1.03136 0.00008 0.08877 -0.21342 -0.12397 -1.15532 D36 2.13363 -0.00054 0.09454 -0.26760 -0.17289 1.96074 D37 1.27809 0.00025 -0.06152 0.20506 0.14626 1.42436 D38 -3.12143 -0.00047 -0.01079 0.01040 -0.00027 -3.12169 D39 -0.02287 0.00082 0.00035 0.04482 0.04471 0.02184 D40 -1.83920 -0.00041 -0.05566 0.14864 0.09568 -1.74351 D41 0.04447 -0.00113 -0.00493 -0.04602 -0.05085 -0.00638 D42 -3.14015 0.00015 0.00621 -0.01160 -0.00587 3.13716 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.467670 0.001800 NO RMS Displacement 0.156371 0.001200 NO Predicted change in Energy=-5.033440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730977 -1.012742 0.262992 2 1 0 -0.727817 -1.030946 1.360711 3 1 0 -1.192115 -1.957485 -0.062948 4 6 0 -1.571540 0.136909 -0.224372 5 1 0 -1.610209 0.273149 -1.306608 6 6 0 -2.274801 0.958848 0.557709 7 1 0 -2.876927 1.760248 0.137050 8 1 0 -2.274668 0.864336 1.641565 9 6 0 0.732291 -1.011825 -0.263122 10 1 0 0.729182 -1.029939 -1.360841 11 1 0 1.194585 -1.956026 0.062749 12 6 0 1.571399 0.138826 0.224374 13 1 0 1.609832 0.275004 1.306628 14 6 0 2.273649 0.961748 -0.557600 15 1 0 2.874678 1.763910 -0.136829 16 1 0 2.273644 0.867343 -1.641465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097874 0.000000 3 H 1.100647 1.760923 0.000000 4 C 1.505247 2.142018 2.134597 0.000000 5 H 2.211382 3.097398 2.587899 1.091463 0.000000 6 C 2.521392 2.645232 3.172132 1.334845 2.094647 7 H 3.508623 3.729180 4.086579 2.114212 2.429030 8 H 2.794077 2.462463 3.469864 2.122560 3.079405 9 C 1.554977 2.183830 2.153528 2.574632 2.868332 10 H 2.183849 3.087020 2.497249 2.818939 2.678382 11 H 2.153526 2.497220 2.390009 3.480556 3.835523 12 C 2.574594 2.818869 3.480529 3.174813 3.533352 13 H 2.868250 2.678253 3.835447 3.533293 4.147008 14 C 3.687785 4.081611 4.558303 3.946756 4.014914 15 H 4.568414 4.799148 5.512989 4.735362 4.868774 16 H 4.023609 4.650304 4.741609 4.162587 3.943286 6 7 8 9 10 6 C 0.000000 7 H 1.087084 0.000000 8 H 1.087969 1.851739 0.000000 9 C 3.687807 4.568478 4.023633 0.000000 10 H 4.081669 4.799255 4.650359 1.097873 0.000000 11 H 4.558302 5.513024 4.741606 1.100647 1.760922 12 C 3.946745 4.735423 4.162574 1.505242 2.142020 13 H 4.014835 4.868765 3.943202 2.211363 3.097389 14 C 4.683196 5.258192 5.053020 2.521407 2.645259 15 H 5.258102 5.758123 5.521566 3.508629 3.729203 16 H 5.053028 5.521664 5.609406 2.794078 2.462477 11 12 13 14 15 11 H 0.000000 12 C 2.134601 0.000000 13 H 2.587888 1.091465 0.000000 14 C 3.172163 1.334855 2.094663 0.000000 15 H 4.086621 2.114214 2.429042 1.087083 0.000000 16 H 3.469889 2.122555 3.079409 1.087968 1.851757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764067 -1.030974 -0.143774 2 1 0 0.934940 -1.049114 -1.228117 3 1 0 1.168302 -1.975451 0.251171 4 6 0 1.516047 0.119167 0.470611 5 1 0 1.382614 0.255366 1.545291 6 6 0 2.333865 0.941588 -0.190153 7 1 0 2.861211 1.743335 0.320591 8 1 0 2.505578 0.847141 -1.260326 9 6 0 -0.764093 -1.030993 0.143770 10 1 0 -0.934994 -1.049171 1.228108 11 1 0 -1.168309 -1.975460 -0.251217 12 6 0 -1.516041 0.119169 -0.470602 13 1 0 -1.382542 0.255389 -1.545272 14 6 0 -2.333864 0.941609 0.190153 15 1 0 -2.861102 1.743426 -0.320589 16 1 0 -2.505587 0.847139 1.260322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0911810 1.9780890 1.6714841 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5388405945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.000003 0.015910 -0.000002 Ang= 1.82 deg. 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 canonical form, NReq=19627039. 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) = -234.610504644 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002824152 -0.000200486 -0.001592642 2 1 -0.000006917 0.000179763 0.000061251 3 1 -0.000155053 0.000020392 0.000238945 4 6 -0.000296345 -0.000172275 0.002492667 5 1 0.000414637 0.000254038 -0.000102402 6 6 0.001044288 -0.000066315 -0.002888384 7 1 -0.000247813 0.000070752 0.000795158 8 1 0.000203145 -0.000085481 0.000101404 9 6 -0.002824366 -0.000202370 0.001591769 10 1 0.000005475 0.000179979 -0.000061660 11 1 0.000154917 0.000020518 -0.000238835 12 6 0.000304041 -0.000163722 -0.002496518 13 1 -0.000413347 0.000254854 0.000101409 14 6 -0.001057516 -0.000074902 0.002896016 15 1 0.000250932 0.000069755 -0.000796628 16 1 -0.000200229 -0.000084501 -0.000101550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896016 RMS 0.001070256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677306 RMS 0.000431243 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -4.67D-04 DEPred=-5.03D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 5.0454D+00 3.4307D+00 Trust test= 9.28D-01 RLast= 1.14D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00082 0.00250 0.01121 0.01917 0.01990 Eigenvalues --- 0.02526 0.02704 0.03063 0.03173 0.03629 Eigenvalues --- 0.03856 0.05032 0.05511 0.05762 0.06575 Eigenvalues --- 0.09033 0.09316 0.09593 0.10106 0.10654 Eigenvalues --- 0.11454 0.11669 0.13469 0.14314 0.15966 Eigenvalues --- 0.15997 0.21874 0.32658 0.34752 0.34765 Eigenvalues --- 0.34825 0.34828 0.34839 0.34905 0.34977 Eigenvalues --- 0.34978 0.35019 0.35680 0.39353 0.42166 Eigenvalues --- 0.44404 0.56961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.34517976D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15057 -1.49422 1.38453 -0.75650 0.71561 Iteration 1 RMS(Cart)= 0.11405264 RMS(Int)= 0.05064514 Iteration 2 RMS(Cart)= 0.03449428 RMS(Int)= 0.02659974 Iteration 3 RMS(Cart)= 0.03100880 RMS(Int)= 0.00865475 Iteration 4 RMS(Cart)= 0.00470697 RMS(Int)= 0.00797995 Iteration 5 RMS(Cart)= 0.00002514 RMS(Int)= 0.00797994 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00797994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07468 0.00006 -0.00058 0.00029 -0.00029 2.07439 R2 2.07992 -0.00002 -0.00172 0.00000 -0.00172 2.07820 R3 2.84450 -0.00017 -0.00289 0.00132 0.00101 2.84552 R4 2.93848 -0.00268 -0.00164 -0.00388 -0.01199 2.92649 R5 2.06257 0.00012 0.00010 0.00028 0.00038 2.06295 R6 2.52249 -0.00099 -0.00233 0.00032 -0.00955 2.51294 R7 2.05429 -0.00012 -0.00037 0.00003 -0.00034 2.05395 R8 2.05596 0.00011 0.00008 -0.00015 -0.00007 2.05589 R9 8.84996 -0.00120 -0.66761 -0.01436 -0.67682 8.17313 R10 2.07468 0.00006 -0.00058 0.00029 -0.00029 2.07439 R11 2.07992 -0.00002 -0.00172 0.00000 -0.00172 2.07820 R12 2.84449 -0.00016 -0.00290 0.00133 0.00102 2.84551 R13 2.06257 0.00012 0.00010 0.00027 0.00038 2.06294 R14 2.52251 -0.00101 -0.00228 0.00020 -0.00960 2.51291 R15 2.05429 -0.00012 -0.00037 0.00003 -0.00034 2.05395 R16 2.05596 0.00011 0.00008 -0.00015 -0.00007 2.05589 A1 1.85779 0.00000 0.00260 -0.00079 0.00220 1.85999 A2 1.91559 -0.00026 0.00621 -0.00454 0.00777 1.92336 A3 1.91303 0.00009 -0.00611 0.00356 -0.00845 1.90458 A4 1.90258 -0.00006 0.00286 0.00269 -0.00241 1.90017 A5 1.86980 -0.00007 0.00941 0.00174 0.01540 1.88520 A6 1.99928 0.00028 -0.01388 -0.00239 -0.01330 1.98597 A7 2.02212 -0.00041 -0.00038 -0.00196 -0.00270 2.01943 A8 2.18315 0.00069 0.00326 0.00143 0.00650 2.18965 A9 2.07764 -0.00028 -0.00378 0.00067 -0.00353 2.07410 A10 2.11652 0.00070 0.00256 0.00380 0.02312 2.13964 A11 2.12955 -0.00045 -0.00444 -0.00082 -0.02338 2.10617 A12 0.86211 -0.00021 0.16049 -0.00309 0.16093 1.02303 A13 2.03712 -0.00025 0.00136 -0.00299 0.00025 2.03737 A14 2.03235 0.00048 0.02418 -0.00804 0.00602 2.03838 A15 1.81026 -0.00020 -0.17399 0.00889 -0.15002 1.66025 A16 1.91306 0.00008 -0.00613 0.00356 -0.00848 1.90458 A17 1.86980 -0.00007 0.00941 0.00174 0.01540 1.88520 A18 1.99924 0.00029 -0.01386 -0.00239 -0.01327 1.98597 A19 1.85779 0.00000 0.00260 -0.00079 0.00220 1.85999 A20 1.91560 -0.00026 0.00620 -0.00453 0.00776 1.92336 A21 1.90259 -0.00006 0.00287 0.00268 -0.00241 1.90018 A22 2.02210 -0.00041 -0.00037 -0.00193 -0.00267 2.01943 A23 2.18317 0.00069 0.00324 0.00144 0.00649 2.18966 A24 2.07765 -0.00028 -0.00377 0.00064 -0.00355 2.07409 A25 0.86210 -0.00021 0.16049 -0.00309 0.16093 1.02303 A26 2.03225 0.00048 0.02425 -0.00802 0.00610 2.03836 A27 1.81027 -0.00019 -0.17401 0.00891 -0.15002 1.66026 A28 2.11651 0.00070 0.00258 0.00378 0.02313 2.13964 A29 2.12952 -0.00045 -0.00442 -0.00083 -0.02336 2.10616 A30 2.03715 -0.00025 0.00131 -0.00296 0.00022 2.03738 D1 3.09941 -0.00014 0.14391 -0.01004 0.14045 -3.04332 D2 -0.06775 -0.00012 0.16763 -0.00322 0.16894 0.10120 D3 -1.15532 -0.00032 0.15220 -0.01200 0.14609 -1.00923 D4 1.96071 -0.00030 0.17592 -0.00519 0.17458 2.13529 D5 0.93896 -0.00026 0.15713 -0.00941 0.15528 1.09424 D6 -2.22820 -0.00024 0.18085 -0.00259 0.18377 -2.04443 D7 3.10647 0.00002 0.07457 -0.00460 0.07162 -3.10509 D8 1.09752 0.00002 0.06948 -0.00641 0.06512 1.16264 D9 -1.01490 -0.00004 0.06805 -0.00955 0.06567 -0.94922 D10 1.09753 0.00002 0.06947 -0.00642 0.06510 1.16264 D11 -0.91142 0.00001 0.06438 -0.00823 0.05860 -0.85282 D12 -3.02384 -0.00005 0.06295 -0.01136 0.05915 -2.96469 D13 -1.01490 -0.00004 0.06806 -0.00956 0.06568 -0.94922 D14 -3.02385 -0.00005 0.06297 -0.01137 0.05917 -2.96468 D15 1.14692 -0.00010 0.06154 -0.01450 0.05973 1.20664 D16 -3.12159 0.00005 -0.01701 -0.00556 -0.01932 -3.14091 D17 0.02184 0.00004 -0.01881 -0.00193 -0.01752 0.00432 D18 1.42432 0.00002 -0.12177 0.01007 -0.09175 1.33257 D19 -0.00632 0.00007 0.00764 0.00143 0.01000 0.00369 D20 3.13712 0.00006 0.00585 0.00505 0.01180 -3.13426 D21 -1.74359 0.00004 -0.09712 0.01705 -0.06243 -1.80602 D22 -1.24807 0.00068 0.15753 -0.00114 0.13557 -1.11250 D23 3.12037 0.00014 0.08705 -0.01138 0.06927 -3.09354 D24 0.85725 0.00029 0.19222 -0.00914 0.17775 1.03500 D25 3.12043 0.00014 0.08705 -0.01142 0.06922 -3.09354 D26 1.20568 -0.00040 0.01657 -0.02167 0.00293 1.20861 D27 -1.05744 -0.00025 0.12174 -0.01942 0.11140 -0.94603 D28 0.85729 0.00029 0.19218 -0.00912 0.17773 1.03502 D29 -1.05746 -0.00025 0.12170 -0.01936 0.11143 -0.94603 D30 2.96261 -0.00010 0.22687 -0.01712 0.21991 -3.10066 D31 0.93893 -0.00026 0.15714 -0.00940 0.15530 1.09423 D32 -2.22819 -0.00024 0.18086 -0.00261 0.18375 -2.04443 D33 3.09939 -0.00014 0.14390 -0.01003 0.14046 -3.04334 D34 -0.06773 -0.00012 0.16762 -0.00324 0.16891 0.10119 D35 -1.15532 -0.00032 0.15219 -0.01199 0.14609 -1.00924 D36 1.96074 -0.00030 0.17591 -0.00520 0.17455 2.13529 D37 1.42436 0.00002 -0.12182 0.01009 -0.09177 1.33258 D38 -3.12169 0.00005 -0.01699 -0.00549 -0.01923 -3.14092 D39 0.02184 0.00004 -0.01881 -0.00194 -0.01752 0.00432 D40 -1.74351 0.00004 -0.09717 0.01705 -0.06248 -1.80600 D41 -0.00638 0.00007 0.00766 0.00146 0.01006 0.00368 D42 3.13716 0.00006 0.00584 0.00502 0.01177 -3.13426 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.576561 0.001800 NO RMS Displacement 0.151989 0.001200 NO Predicted change in Energy=-1.484941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727354 -1.058301 0.263623 2 1 0 -0.712380 -1.039420 1.361080 3 1 0 -1.193831 -2.010758 -0.027320 4 6 0 -1.565346 0.075808 -0.264532 5 1 0 -1.720692 0.086494 -1.345034 6 6 0 -2.111147 1.039511 0.471487 7 1 0 -2.709940 1.837566 0.040308 8 1 0 -1.969842 1.061718 1.549973 9 6 0 0.728716 -1.057362 -0.263746 10 1 0 0.713715 -1.038384 -1.361201 11 1 0 1.196379 -2.009268 0.027096 12 6 0 1.565276 0.077742 0.264533 13 1 0 1.720598 0.088520 1.345036 14 6 0 2.109867 1.042197 -0.471367 15 1 0 2.707643 1.840962 -0.040092 16 1 0 1.968541 1.064336 -1.549851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097722 0.000000 3 H 1.099738 1.761519 0.000000 4 C 1.505783 2.147999 2.132616 0.000000 5 H 2.210216 3.099586 2.532275 1.091664 0.000000 6 C 2.521688 2.658925 3.224038 1.329792 2.088168 7 H 3.516613 3.743226 4.136758 2.122927 2.442138 8 H 2.773618 2.455947 3.539796 2.104297 3.064997 9 C 1.548630 2.171897 2.158946 2.558670 2.911561 10 H 2.171895 3.073201 2.522594 2.763734 2.681781 11 H 2.158942 2.522594 2.390830 3.472710 3.845031 12 C 2.558661 2.763727 3.472706 3.175013 3.659012 13 H 2.911550 2.681770 3.845026 3.659003 4.367947 14 C 3.605845 3.956775 4.520191 3.805768 4.043493 15 H 4.505238 4.685770 5.482464 4.628669 4.938743 16 H 3.880995 4.481813 4.666359 3.888134 3.822115 6 7 8 9 10 6 C 0.000000 7 H 1.086904 0.000000 8 H 1.087931 1.851696 0.000000 9 C 3.605865 4.505265 3.881017 0.000000 10 H 3.956797 4.685802 4.481835 1.097722 0.000000 11 H 4.520207 5.482485 4.666376 1.099738 1.761518 12 C 3.805775 4.628686 3.888139 1.505780 2.148000 13 H 4.043482 4.938740 3.822102 2.210216 3.099588 14 C 4.325036 4.911717 4.553045 2.521672 2.658921 15 H 4.911698 5.418181 5.001439 3.516597 3.743222 16 H 4.553052 5.001468 5.011964 2.773596 2.455934 11 12 13 14 15 11 H 0.000000 12 C 2.132621 0.000000 13 H 2.532289 1.091663 0.000000 14 C 3.224028 1.329774 2.088145 0.000000 15 H 4.136750 2.122909 2.442108 1.086904 0.000000 16 H 3.539779 2.104277 3.064974 1.087930 1.851700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754357 -1.070862 -0.174637 2 1 0 0.870859 -1.051924 -1.265995 3 1 0 1.183245 -2.023046 0.170071 4 6 0 1.522387 0.063736 0.450022 5 1 0 1.547258 0.074454 1.541351 6 6 0 2.151772 1.027823 -0.215378 7 1 0 2.694143 1.826225 0.284372 8 1 0 2.140579 1.050008 -1.303025 9 6 0 -0.754374 -1.070860 0.174628 10 1 0 -0.870874 -1.051939 1.265986 11 1 0 -1.183263 -2.023039 -0.170094 12 6 0 -1.522386 0.063756 -0.450016 13 1 0 -1.547247 0.074502 -1.541343 14 6 0 -2.151759 1.027827 0.215383 15 1 0 -2.694106 1.826246 -0.284364 16 1 0 -2.140573 1.049989 1.303030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5676125 2.1801004 1.7679218 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2015021668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000001 -0.013881 -0.000001 Ang= -1.59 deg. 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 canonical form, NReq=19627039. 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) = -234.610376116 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705077 0.000081612 0.000628386 2 1 -0.000938346 0.000594797 0.000255742 3 1 0.000388453 -0.000389686 0.000096204 4 6 0.001480537 -0.002019788 -0.002448364 5 1 0.000549923 -0.000399890 -0.000386793 6 6 -0.000412846 0.001448770 0.003563733 7 1 0.000208594 -0.000394335 -0.000313895 8 1 -0.000874940 0.001077988 0.000650753 9 6 0.000702438 0.000081439 -0.000628352 10 1 0.000938061 0.000596269 -0.000255674 11 1 -0.000387334 -0.000389854 -0.000096076 12 6 -0.001484741 -0.002035373 0.002460364 13 1 -0.000550006 -0.000402063 0.000387896 14 6 0.000418378 0.001463854 -0.003575507 15 1 -0.000207555 -0.000394077 0.000313012 16 1 0.000874461 0.001080335 -0.000651428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575507 RMS 0.001175118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003645954 RMS 0.000749871 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= 1.29D-04 DEPred=-1.48D-04 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.05D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00071 0.00247 0.01140 0.01978 0.01990 Eigenvalues --- 0.02824 0.02843 0.03306 0.03590 0.03915 Eigenvalues --- 0.03948 0.05202 0.05521 0.05593 0.06619 Eigenvalues --- 0.08379 0.08918 0.09335 0.09921 0.10236 Eigenvalues --- 0.10603 0.12145 0.13186 0.14665 0.16000 Eigenvalues --- 0.16591 0.21838 0.32978 0.34752 0.34771 Eigenvalues --- 0.34825 0.34828 0.34850 0.34908 0.34977 Eigenvalues --- 0.34978 0.35010 0.35874 0.38897 0.41906 Eigenvalues --- 0.44404 0.65694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.43142267D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27920 0.77296 -0.39237 0.14543 0.19478 Iteration 1 RMS(Cart)= 0.05237551 RMS(Int)= 0.00397506 Iteration 2 RMS(Cart)= 0.00156361 RMS(Int)= 0.00380012 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00380012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00380012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07439 0.00025 -0.00005 0.00038 0.00033 2.07472 R2 2.07820 0.00015 0.00052 0.00014 0.00066 2.07887 R3 2.84552 -0.00087 -0.00204 -0.00109 -0.00217 2.84335 R4 2.92649 0.00059 0.00750 -0.00448 -0.00076 2.92573 R5 2.06295 0.00030 -0.00024 0.00039 0.00014 2.06309 R6 2.51294 0.00362 0.00576 0.00101 0.00255 2.51550 R7 2.05395 -0.00028 0.00016 -0.00041 -0.00026 2.05369 R8 2.05589 0.00055 -0.00014 0.00060 0.00046 2.05635 R9 8.17313 0.00029 0.22546 -0.02480 0.20386 8.37700 R10 2.07439 0.00025 -0.00005 0.00038 0.00033 2.07472 R11 2.07820 0.00015 0.00052 0.00014 0.00066 2.07887 R12 2.84551 -0.00087 -0.00205 -0.00108 -0.00217 2.84334 R13 2.06294 0.00030 -0.00024 0.00038 0.00014 2.06309 R14 2.51291 0.00365 0.00580 0.00099 0.00258 2.51549 R15 2.05395 -0.00028 0.00016 -0.00041 -0.00026 2.05369 R16 2.05589 0.00055 -0.00014 0.00060 0.00046 2.05635 A1 1.85999 -0.00009 -0.00063 -0.00011 -0.00062 1.85937 A2 1.92336 -0.00060 -0.00269 -0.00394 -0.00361 1.91975 A3 1.90458 0.00097 0.00301 0.00366 0.00390 1.90849 A4 1.90017 0.00048 0.00299 0.00331 0.00260 1.90277 A5 1.88520 -0.00029 -0.00728 0.00093 -0.00413 1.88108 A6 1.98597 -0.00045 0.00420 -0.00355 0.00168 1.98765 A7 2.01943 -0.00031 0.00239 -0.00193 0.00102 2.02044 A8 2.18965 -0.00075 -0.00350 0.00093 -0.00317 2.18649 A9 2.07410 0.00107 0.00056 0.00098 0.00215 2.07625 A10 2.13964 -0.00056 -0.01553 0.00256 -0.00636 2.13328 A11 2.10617 0.00105 0.01487 0.00053 0.00689 2.11306 A12 1.02303 -0.00018 -0.05512 -0.00186 -0.05582 0.96721 A13 2.03737 -0.00049 0.00069 -0.00309 -0.00053 2.03684 A14 2.03838 -0.00067 0.00304 -0.00785 -0.00835 2.03003 A15 1.66025 0.00124 0.04049 0.01083 0.05891 1.71916 A16 1.90458 0.00097 0.00302 0.00365 0.00390 1.90848 A17 1.88520 -0.00028 -0.00728 0.00093 -0.00413 1.88107 A18 1.98597 -0.00045 0.00419 -0.00354 0.00168 1.98764 A19 1.85999 -0.00009 -0.00063 -0.00011 -0.00062 1.85937 A20 1.92336 -0.00060 -0.00269 -0.00394 -0.00361 1.91975 A21 1.90018 0.00048 0.00299 0.00331 0.00261 1.90279 A22 2.01943 -0.00031 0.00238 -0.00192 0.00101 2.02045 A23 2.18966 -0.00075 -0.00350 0.00093 -0.00318 2.18648 A24 2.07409 0.00107 0.00058 0.00098 0.00216 2.07625 A25 1.02303 -0.00018 -0.05512 -0.00186 -0.05583 0.96721 A26 2.03836 -0.00067 0.00302 -0.00783 -0.00836 2.03000 A27 1.66026 0.00124 0.04048 0.01084 0.05891 1.71917 A28 2.13964 -0.00056 -0.01553 0.00256 -0.00635 2.13329 A29 2.10616 0.00105 0.01487 0.00054 0.00689 2.11306 A30 2.03738 -0.00049 0.00069 -0.00309 -0.00054 2.03683 D1 -3.04332 0.00038 -0.04538 -0.00957 -0.05176 -3.09508 D2 0.10120 0.00031 -0.05791 -0.00316 -0.05895 0.04225 D3 -1.00923 0.00021 -0.04598 -0.01000 -0.05303 -1.06226 D4 2.13529 0.00014 -0.05852 -0.00359 -0.06023 2.07506 D5 1.09424 -0.00010 -0.05036 -0.00878 -0.05533 1.03891 D6 -2.04443 -0.00017 -0.06290 -0.00237 -0.06253 -2.10695 D7 -3.10509 0.00060 -0.02879 -0.00153 -0.02943 -3.13451 D8 1.16264 0.00036 -0.02572 -0.00383 -0.02852 1.13412 D9 -0.94922 0.00024 -0.02697 -0.00640 -0.02997 -0.97919 D10 1.16264 0.00036 -0.02572 -0.00383 -0.02852 1.13412 D11 -0.85282 0.00011 -0.02265 -0.00612 -0.02760 -0.88043 D12 -2.96469 -0.00001 -0.02390 -0.00870 -0.02906 -2.99374 D13 -0.94922 0.00024 -0.02696 -0.00640 -0.02997 -0.97919 D14 -2.96468 -0.00001 -0.02390 -0.00870 -0.02906 -2.99374 D15 1.20664 -0.00013 -0.02515 -0.01128 -0.03051 1.17613 D16 -3.14091 0.00020 0.00663 -0.00297 0.00491 -3.13600 D17 0.00432 0.00010 0.00800 -0.00409 0.00530 0.00962 D18 1.33257 0.00089 0.02097 0.00921 0.04060 1.37317 D19 0.00369 0.00013 -0.00624 0.00363 -0.00249 0.00120 D20 -3.13426 0.00003 -0.00487 0.00250 -0.00210 -3.13637 D21 -1.80602 0.00082 0.00810 0.01581 0.03320 -1.77282 D22 -1.11250 -0.00052 -0.03910 -0.00152 -0.04952 -1.16203 D23 -3.09354 -0.00010 -0.02019 -0.00755 -0.03094 -3.12448 D24 1.03500 -0.00003 -0.05733 -0.00758 -0.06675 0.96825 D25 -3.09354 -0.00010 -0.02016 -0.00757 -0.03092 -3.12446 D26 1.20861 0.00033 -0.00124 -0.01361 -0.01234 1.19627 D27 -0.94603 0.00039 -0.03838 -0.01364 -0.04815 -0.99418 D28 1.03502 -0.00003 -0.05732 -0.00759 -0.06675 0.96826 D29 -0.94603 0.00039 -0.03841 -0.01363 -0.04817 -0.99419 D30 -3.10066 0.00046 -0.07554 -0.01366 -0.08398 3.09854 D31 1.09423 -0.00010 -0.05038 -0.00878 -0.05535 1.03888 D32 -2.04443 -0.00017 -0.06289 -0.00239 -0.06253 -2.10697 D33 -3.04334 0.00038 -0.04539 -0.00957 -0.05177 -3.09511 D34 0.10119 0.00031 -0.05791 -0.00317 -0.05896 0.04223 D35 -1.00924 0.00021 -0.04599 -0.01001 -0.05305 -1.06228 D36 2.13529 0.00014 -0.05851 -0.00361 -0.06023 2.07505 D37 1.33258 0.00088 0.02097 0.00921 0.04060 1.37318 D38 -3.14092 0.00020 0.00658 -0.00294 0.00489 -3.13603 D39 0.00432 0.00010 0.00800 -0.00410 0.00530 0.00962 D40 -1.80600 0.00081 0.00812 0.01580 0.03320 -1.77279 D41 0.00368 0.00013 -0.00627 0.00364 -0.00250 0.00118 D42 -3.13426 0.00003 -0.00485 0.00249 -0.00210 -3.13636 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.189386 0.001800 NO RMS Displacement 0.052589 0.001200 NO Predicted change in Energy=-1.780416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728190 -1.046440 0.260732 2 1 0 -0.721691 -1.042833 1.358604 3 1 0 -1.194236 -1.994397 -0.046470 4 6 0 -1.559625 0.097743 -0.252575 5 1 0 -1.667605 0.156624 -1.337366 6 6 0 -2.158693 1.013431 0.505432 7 1 0 -2.753305 1.818120 0.081197 8 1 0 -2.069959 0.990269 1.589736 9 6 0 0.729536 -1.045501 -0.260852 10 1 0 0.723030 -1.041777 -1.358723 11 1 0 1.196760 -1.992912 0.046242 12 6 0 1.559528 0.099667 0.252587 13 1 0 1.667412 0.158579 1.337384 14 6 0 2.157454 1.016180 -0.505317 15 1 0 2.751030 1.821589 -0.080996 16 1 0 2.068760 0.993016 -1.589624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097897 0.000000 3 H 1.100088 1.761535 0.000000 4 C 1.504635 2.144516 2.133785 0.000000 5 H 2.209928 3.098661 2.552916 1.091740 0.000000 6 C 2.519779 2.649736 3.206525 1.331143 2.090739 7 H 3.512696 3.734204 4.120956 2.120371 2.439597 8 H 2.777549 2.450459 3.514582 2.109776 3.069980 9 C 1.548230 2.174558 2.155751 2.558776 2.889684 10 H 2.174556 3.077513 2.511056 2.780752 2.674277 11 H 2.155747 2.511056 2.392793 3.472433 3.839201 12 C 2.558765 2.780744 3.472428 3.159796 3.597996 13 H 2.889664 2.674257 3.839191 3.597977 4.275117 14 C 3.628798 4.000401 4.528569 3.837197 4.007770 15 H 4.521873 4.726219 5.488903 4.645732 4.886195 16 H 3.925064 4.541293 4.685414 3.969180 3.837135 6 7 8 9 10 6 C 0.000000 7 H 1.086767 0.000000 8 H 1.088175 1.851483 0.000000 9 C 3.628809 4.521892 3.925074 0.000000 10 H 4.000410 4.726233 4.541300 1.097897 0.000000 11 H 4.528578 5.488917 4.685424 1.100088 1.761535 12 C 3.837194 4.645748 3.969171 1.504631 2.144515 13 H 4.007742 4.886187 3.837099 2.209927 3.098662 14 C 4.432916 5.010255 4.718150 2.519770 2.649729 15 H 5.010228 5.506724 5.169562 3.512689 3.734198 16 H 4.718160 5.169598 5.218940 2.777536 2.450446 11 12 13 14 15 11 H 0.000000 12 C 2.133792 0.000000 13 H 2.552935 1.091740 0.000000 14 C 3.206523 1.331139 2.090734 0.000000 15 H 4.120966 2.120370 2.439597 1.086767 0.000000 16 H 3.514571 2.109770 3.069975 1.088175 1.851482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757551 -1.060683 -0.159252 2 1 0 0.900412 -1.057015 -1.247809 3 1 0 1.178083 -2.008367 0.208500 4 6 0 1.510741 0.083988 0.462325 5 1 0 1.470158 0.142873 1.551720 6 6 0 2.206754 1.000093 -0.207196 7 1 0 2.737646 1.805128 0.293939 8 1 0 2.266316 0.976939 -1.293493 9 6 0 -0.757564 -1.060683 0.159247 10 1 0 -0.900422 -1.057019 1.247803 11 1 0 -1.178093 -2.008367 -0.208508 12 6 0 -1.510737 0.083998 -0.462325 13 1 0 -1.470132 0.142906 -1.551718 14 6 0 -2.206750 1.000094 0.207200 15 1 0 -2.737611 1.805157 -0.293922 16 1 0 -2.266323 0.976922 1.293496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7121864 2.1228540 1.7440665 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8681552603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000001 0.005909 -0.000001 Ang= 0.68 deg. 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 canonical form, NReq=19627039. 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) = -234.610580187 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194267 -0.000323691 0.000218271 2 1 -0.000565679 0.000388473 0.000139293 3 1 0.000125207 -0.000235613 0.000138244 4 6 0.000762139 -0.001100211 -0.001137275 5 1 0.000443893 -0.000167926 -0.000211814 6 6 -0.000245614 0.000930848 0.001840644 7 1 0.000038339 -0.000138261 -0.000071007 8 1 -0.000620241 0.000645841 0.000338409 9 6 0.000191984 -0.000324716 -0.000218625 10 1 0.000565617 0.000389242 -0.000139226 11 1 -0.000124265 -0.000235337 -0.000138036 12 6 -0.000761161 -0.001103179 0.001139980 13 1 -0.000443693 -0.000168888 0.000212088 14 6 0.000245219 0.000935720 -0.001843661 15 1 -0.000037374 -0.000138884 0.000071202 16 1 0.000619897 0.000646582 -0.000338485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843661 RMS 0.000625781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190335 RMS 0.000441536 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.04D-04 DEPred=-1.78D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.5227D+00 1.0931D+00 Trust test= 1.15D+00 RLast= 3.64D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00045 0.00248 0.01123 0.01931 0.01990 Eigenvalues --- 0.02790 0.02839 0.03225 0.03514 0.03631 Eigenvalues --- 0.03883 0.05156 0.05559 0.05579 0.06619 Eigenvalues --- 0.08613 0.09154 0.09575 0.09989 0.10247 Eigenvalues --- 0.10778 0.12020 0.13260 0.14538 0.16000 Eigenvalues --- 0.16450 0.21848 0.32996 0.34752 0.34771 Eigenvalues --- 0.34825 0.34828 0.34871 0.34913 0.34977 Eigenvalues --- 0.34978 0.35032 0.35989 0.39240 0.41966 Eigenvalues --- 0.44404 0.65459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.46784926D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92314 -1.00842 0.04942 0.29974 -0.26387 Iteration 1 RMS(Cart)= 0.07974773 RMS(Int)= 0.01654472 Iteration 2 RMS(Cart)= 0.02357575 RMS(Int)= 0.00218413 Iteration 3 RMS(Cart)= 0.00012076 RMS(Int)= 0.00218296 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00218296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07472 0.00014 0.00038 0.00006 0.00044 2.07516 R2 2.07887 0.00011 0.00099 0.00024 0.00124 2.08010 R3 2.84335 -0.00018 -0.00213 0.00053 -0.00190 2.84145 R4 2.92573 0.00038 0.00102 -0.00206 0.00069 2.92642 R5 2.06309 0.00016 0.00007 0.00002 0.00009 2.06318 R6 2.51550 0.00219 0.00363 0.00043 0.00602 2.52152 R7 2.05369 -0.00009 -0.00015 0.00014 -0.00001 2.05369 R8 2.05635 0.00027 0.00038 0.00000 0.00038 2.05674 R9 8.37700 0.00022 0.34733 0.01167 0.35749 8.73448 R10 2.07472 0.00014 0.00038 0.00006 0.00044 2.07516 R11 2.07887 0.00011 0.00099 0.00024 0.00124 2.08010 R12 2.84334 -0.00018 -0.00213 0.00053 -0.00190 2.84144 R13 2.06309 0.00016 0.00007 0.00002 0.00009 2.06318 R14 2.51549 0.00219 0.00365 0.00042 0.00602 2.52151 R15 2.05369 -0.00009 -0.00015 0.00014 -0.00001 2.05369 R16 2.05635 0.00027 0.00038 0.00000 0.00038 2.05674 A1 1.85937 -0.00009 -0.00099 -0.00023 -0.00123 1.85814 A2 1.91975 -0.00039 -0.00482 -0.00148 -0.00784 1.91191 A3 1.90849 0.00060 0.00501 0.00065 0.00691 1.91539 A4 1.90277 0.00030 0.00273 0.00089 0.00534 1.90811 A5 1.88108 -0.00005 -0.00677 0.00164 -0.00625 1.87483 A6 1.98765 -0.00035 0.00443 -0.00133 0.00287 1.99053 A7 2.02044 -0.00026 0.00162 -0.00240 -0.00086 2.01958 A8 2.18649 -0.00033 -0.00409 0.00382 -0.00032 2.18617 A9 2.07625 0.00059 0.00266 -0.00141 0.00111 2.07736 A10 2.13328 -0.00021 -0.00828 0.00227 -0.01065 2.12264 A11 2.11306 0.00057 0.00922 0.00015 0.01487 2.12793 A12 0.96721 -0.00004 -0.09075 -0.00522 -0.09627 0.87095 A13 2.03684 -0.00036 -0.00081 -0.00241 -0.00422 2.03262 A14 2.03003 -0.00040 -0.01302 -0.00339 -0.01406 2.01596 A15 1.71916 0.00076 0.09368 0.01156 0.10064 1.81980 A16 1.90848 0.00060 0.00501 0.00065 0.00691 1.91539 A17 1.88107 -0.00005 -0.00677 0.00164 -0.00625 1.87482 A18 1.98764 -0.00035 0.00443 -0.00133 0.00287 1.99052 A19 1.85937 -0.00009 -0.00099 -0.00023 -0.00123 1.85814 A20 1.91975 -0.00039 -0.00482 -0.00148 -0.00784 1.91191 A21 1.90279 0.00030 0.00274 0.00088 0.00534 1.90813 A22 2.02045 -0.00026 0.00161 -0.00239 -0.00086 2.01959 A23 2.18648 -0.00033 -0.00410 0.00383 -0.00032 2.18617 A24 2.07625 0.00059 0.00267 -0.00142 0.00111 2.07736 A25 0.96721 -0.00004 -0.09075 -0.00522 -0.09627 0.87093 A26 2.03000 -0.00040 -0.01304 -0.00337 -0.01407 2.01593 A27 1.71917 0.00076 0.09368 0.01157 0.10066 1.81982 A28 2.13329 -0.00021 -0.00828 0.00226 -0.01065 2.12264 A29 2.11306 0.00057 0.00922 0.00016 0.01488 2.12793 A30 2.03683 -0.00036 -0.00081 -0.00241 -0.00422 2.03262 D1 -3.09508 0.00019 -0.08194 -0.01228 -0.09570 3.09240 D2 0.04225 0.00017 -0.09612 -0.00776 -0.10489 -0.06265 D3 -1.06226 0.00003 -0.08425 -0.01288 -0.09856 -1.16082 D4 2.07506 0.00002 -0.09844 -0.00836 -0.10775 1.96731 D5 1.03891 -0.00005 -0.08803 -0.01103 -0.10081 0.93809 D6 -2.10695 -0.00006 -0.10222 -0.00651 -0.11000 -2.21696 D7 -3.13451 0.00041 -0.04622 -0.00239 -0.04906 3.09961 D8 1.13412 0.00023 -0.04399 -0.00335 -0.04781 1.08632 D9 -0.97919 0.00011 -0.04547 -0.00478 -0.05197 -1.03116 D10 1.13412 0.00023 -0.04398 -0.00335 -0.04780 1.08632 D11 -0.88043 0.00005 -0.04175 -0.00430 -0.04655 -0.92698 D12 -2.99374 -0.00007 -0.04324 -0.00573 -0.05071 -3.04446 D13 -0.97919 0.00011 -0.04547 -0.00478 -0.05197 -1.03116 D14 -2.99374 -0.00007 -0.04324 -0.00573 -0.05071 -3.04445 D15 1.17613 -0.00019 -0.04473 -0.00716 -0.05488 1.12126 D16 -3.13600 0.00015 0.00864 -0.00080 0.00739 -3.12861 D17 0.00962 -0.00001 0.01117 -0.00490 0.00571 0.01533 D18 1.37317 0.00057 0.06501 0.00758 0.06745 1.44062 D19 0.00120 0.00014 -0.00603 0.00385 -0.00209 -0.00089 D20 -3.13637 -0.00003 -0.00350 -0.00024 -0.00376 -3.14013 D21 -1.77282 0.00056 0.05034 0.01223 0.05798 -1.71484 D22 -1.16203 -0.00005 -0.08275 0.00192 -0.07415 -1.23617 D23 -3.12448 0.00000 -0.04912 -0.00140 -0.04823 3.11047 D24 0.96825 0.00012 -0.10782 -0.00488 -0.11106 0.85720 D25 -3.12446 0.00000 -0.04910 -0.00142 -0.04823 3.11049 D26 1.19627 0.00006 -0.01547 -0.00475 -0.02231 1.17395 D27 -0.99418 0.00018 -0.07417 -0.00823 -0.08514 -1.07932 D28 0.96826 0.00012 -0.10781 -0.00488 -0.11105 0.85721 D29 -0.99419 0.00018 -0.07418 -0.00821 -0.08513 -1.07933 D30 3.09854 0.00030 -0.13288 -0.01168 -0.14796 2.95058 D31 1.03888 -0.00005 -0.08805 -0.01103 -0.10082 0.93806 D32 -2.10697 -0.00006 -0.10223 -0.00651 -0.11001 -2.21698 D33 -3.09511 0.00019 -0.08195 -0.01227 -0.09571 3.09236 D34 0.04223 0.00017 -0.09613 -0.00776 -0.10491 -0.06268 D35 -1.06228 0.00003 -0.08427 -0.01288 -0.09857 -1.16085 D36 2.07505 0.00002 -0.09844 -0.00836 -0.10776 1.96729 D37 1.37318 0.00057 0.06501 0.00758 0.06746 1.44064 D38 -3.13603 0.00015 0.00861 -0.00077 0.00739 -3.12864 D39 0.00962 -0.00001 0.01118 -0.00491 0.00571 0.01533 D40 -1.77279 0.00056 0.05035 0.01222 0.05799 -1.71481 D41 0.00118 0.00014 -0.00605 0.00388 -0.00209 -0.00091 D42 -3.13636 -0.00003 -0.00348 -0.00026 -0.00377 -3.14013 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.338161 0.001800 NO RMS Displacement 0.091190 0.001200 NO Predicted change in Energy=-1.271185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728739 -1.026683 0.259774 2 1 0 -0.731417 -1.048442 1.357685 3 1 0 -1.196137 -1.966412 -0.072013 4 6 0 -1.551693 0.135746 -0.222313 5 1 0 -1.578181 0.281110 -1.304054 6 6 0 -2.242843 0.967114 0.559719 7 1 0 -2.828951 1.783436 0.146016 8 1 0 -2.248732 0.866471 1.643417 9 6 0 0.730058 -1.025742 -0.259893 10 1 0 0.732763 -1.047373 -1.357806 11 1 0 1.198627 -1.964925 0.071789 12 6 0 1.551542 0.137668 0.222327 13 1 0 1.577817 0.282965 1.304082 14 6 0 2.241665 0.969974 -0.559608 15 1 0 2.826719 1.787007 -0.145814 16 1 0 2.247707 0.869445 -1.643316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098130 0.000000 3 H 1.100743 1.761439 0.000000 4 C 1.503630 2.138118 2.137306 0.000000 5 H 2.208491 3.093472 2.591377 1.091786 0.000000 6 C 2.521449 2.642655 3.178089 1.334329 2.094284 7 H 3.510072 3.726570 4.095727 2.117058 2.433950 8 H 2.794438 2.459834 3.475037 2.121502 3.078941 9 C 1.548594 2.180133 2.151833 2.560636 2.850632 10 H 2.180132 3.085079 2.493702 2.812091 2.666124 11 H 2.151831 2.493700 2.399079 3.473266 3.827307 12 C 2.560624 2.812081 3.473260 3.134929 3.485052 13 H 2.850606 2.666098 3.827291 3.485024 4.094228 14 C 3.671692 4.072988 4.547372 3.898624 3.952209 15 H 4.552211 4.791723 5.502451 4.680065 4.797123 16 H 4.009524 4.643218 4.729814 4.122257 3.885699 6 7 8 9 10 6 C 0.000000 7 H 1.086764 0.000000 8 H 1.088378 1.849240 0.000000 9 C 3.671699 4.552229 4.009520 0.000000 10 H 4.072995 4.791739 4.643215 1.098130 0.000000 11 H 4.547378 5.502464 4.729810 1.100743 1.761440 12 C 3.898612 4.680074 4.122224 1.503627 2.138117 13 H 3.952161 4.797096 3.885627 2.208490 3.093471 14 C 4.622090 5.183702 5.002769 2.521442 2.642649 15 H 5.183672 5.663195 5.459756 3.510065 3.726565 16 H 5.002793 5.459811 5.569613 2.794432 2.459830 11 12 13 14 15 11 H 0.000000 12 C 2.137313 0.000000 13 H 2.591398 1.091785 0.000000 14 C 3.178085 1.334326 2.094283 0.000000 15 H 4.095732 2.117055 2.433947 1.086764 0.000000 16 H 3.475026 2.121502 3.078940 1.088378 1.849240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761913 -1.043424 -0.137902 2 1 0 0.942916 -1.065115 -1.220795 3 1 0 1.169796 -1.982882 0.265442 4 6 0 1.494900 0.119488 0.471416 5 1 0 1.345226 0.264802 1.543086 6 6 0 2.303384 0.951334 -0.187993 7 1 0 2.813995 1.767997 0.315390 8 1 0 2.485295 0.850762 -1.256337 9 6 0 -0.761923 -1.043425 0.137893 10 1 0 -0.942925 -1.065124 1.220786 11 1 0 -1.169803 -1.982880 -0.265459 12 6 0 -1.494892 0.119502 -0.471413 13 1 0 -1.345186 0.264848 -1.543074 14 6 0 -2.303387 0.951330 0.187999 15 1 0 -2.813964 1.768023 -0.315371 16 1 0 -2.485325 0.850731 1.256336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9984416 2.0257768 1.6968615 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1743668177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000001 0.009203 0.000000 Ang= -1.05 deg. 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 canonical form, NReq=19627039. 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) = -234.610633181 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669419 -0.000469184 -0.000169137 2 1 0.000189455 -0.000146197 0.000007339 3 1 -0.000271934 0.000191803 0.000170635 4 6 -0.000966825 0.000525391 0.000934785 5 1 0.000100050 0.000194465 0.000005206 6 6 0.000771389 -0.000132639 -0.001437724 7 1 -0.000173735 0.000055153 0.000172866 8 1 0.000208661 -0.000218940 -0.000044588 9 6 -0.000671196 -0.000470621 0.000169061 10 1 -0.000188938 -0.000146529 -0.000007408 11 1 0.000272163 0.000192656 -0.000170442 12 6 0.000965962 0.000525243 -0.000933603 13 1 -0.000100251 0.000194285 -0.000004983 14 6 -0.000770281 -0.000130299 0.001436343 15 1 0.000174404 0.000054854 -0.000172993 16 1 -0.000208344 -0.000219442 0.000044642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437724 RMS 0.000494121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010829 RMS 0.000237140 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 DE= -5.30D-05 DEPred=-1.27D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 6.37D-01 DXMaxT set to 1.50D+00 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 0 Eigenvalues --- 0.00076 0.00235 0.00917 0.01428 0.01990 Eigenvalues --- 0.02745 0.02750 0.03098 0.03197 0.03205 Eigenvalues --- 0.03803 0.05045 0.05511 0.05617 0.06585 Eigenvalues --- 0.08456 0.09008 0.09103 0.10049 0.10315 Eigenvalues --- 0.11415 0.12339 0.13405 0.14360 0.15999 Eigenvalues --- 0.16356 0.21872 0.32668 0.34752 0.34753 Eigenvalues --- 0.34825 0.34828 0.34888 0.34908 0.34977 Eigenvalues --- 0.34978 0.35027 0.35884 0.42091 0.42692 Eigenvalues --- 0.44404 0.64408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.25240700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04931 0.18457 0.11411 -0.41985 0.07185 Iteration 1 RMS(Cart)= 0.04619596 RMS(Int)= 0.00193319 Iteration 2 RMS(Cart)= 0.00249242 RMS(Int)= 0.00046980 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00046980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07516 0.00001 0.00003 0.00006 0.00009 2.07526 R2 2.08010 -0.00010 -0.00045 -0.00023 -0.00068 2.07942 R3 2.84145 0.00065 0.00058 0.00048 0.00113 2.84258 R4 2.92642 -0.00012 -0.00414 0.00163 -0.00259 2.92382 R5 2.06318 0.00002 0.00022 0.00011 0.00032 2.06350 R6 2.52152 -0.00101 -0.00237 -0.00024 -0.00274 2.51877 R7 2.05369 0.00007 -0.00017 0.00016 -0.00001 2.05368 R8 2.05674 -0.00002 0.00015 0.00010 0.00025 2.05698 R9 8.73448 -0.00049 -0.20451 -0.01148 -0.21594 8.51855 R10 2.07516 0.00001 0.00003 0.00006 0.00009 2.07526 R11 2.08010 -0.00010 -0.00045 -0.00023 -0.00068 2.07942 R12 2.84144 0.00065 0.00059 0.00048 0.00113 2.84258 R13 2.06318 0.00002 0.00022 0.00011 0.00032 2.06350 R14 2.52151 -0.00101 -0.00239 -0.00021 -0.00273 2.51878 R15 2.05369 0.00007 -0.00017 0.00016 -0.00001 2.05368 R16 2.05674 -0.00002 0.00015 0.00010 0.00025 2.05698 A1 1.85814 -0.00006 0.00052 -0.00032 0.00018 1.85833 A2 1.91191 0.00015 0.00099 0.00137 0.00259 1.91450 A3 1.91539 -0.00016 -0.00107 -0.00034 -0.00158 1.91381 A4 1.90811 -0.00020 -0.00052 -0.00014 -0.00087 1.90724 A5 1.87483 0.00024 0.00461 0.00139 0.00616 1.88099 A6 1.99053 0.00002 -0.00414 -0.00188 -0.00605 1.98448 A7 2.01958 -0.00004 -0.00156 0.00014 -0.00162 2.01796 A8 2.18617 0.00029 0.00187 0.00007 0.00231 2.18848 A9 2.07736 -0.00024 -0.00022 -0.00020 -0.00062 2.07674 A10 2.12264 0.00026 0.00620 -0.00097 0.00652 2.12916 A11 2.12793 -0.00032 -0.00571 0.00087 -0.00619 2.12173 A12 0.87095 0.00014 0.05004 0.00118 0.05127 0.92222 A13 2.03262 0.00006 -0.00054 0.00010 -0.00033 2.03229 A14 2.01596 0.00021 0.00345 -0.00256 0.00030 2.01626 A15 1.81980 -0.00031 -0.04481 0.00228 -0.04166 1.77814 A16 1.91539 -0.00016 -0.00108 -0.00033 -0.00158 1.91381 A17 1.87482 0.00024 0.00460 0.00140 0.00616 1.88099 A18 1.99052 0.00002 -0.00413 -0.00188 -0.00604 1.98448 A19 1.85814 -0.00006 0.00052 -0.00032 0.00018 1.85833 A20 1.91191 0.00015 0.00099 0.00137 0.00259 1.91450 A21 1.90813 -0.00020 -0.00052 -0.00015 -0.00088 1.90724 A22 2.01959 -0.00004 -0.00155 0.00014 -0.00162 2.01797 A23 2.18617 0.00029 0.00187 0.00008 0.00232 2.18848 A24 2.07736 -0.00024 -0.00023 -0.00019 -0.00062 2.07674 A25 0.87093 0.00014 0.05004 0.00117 0.05127 0.92220 A26 2.01593 0.00021 0.00347 -0.00255 0.00033 2.01626 A27 1.81982 -0.00031 -0.04481 0.00228 -0.04165 1.77817 A28 2.12264 0.00026 0.00620 -0.00097 0.00652 2.12916 A29 2.12793 -0.00032 -0.00570 0.00087 -0.00619 2.12174 A30 2.03262 0.00006 -0.00055 0.00010 -0.00034 2.03228 D1 3.09240 -0.00013 0.04158 -0.00245 0.03932 3.13172 D2 -0.06265 -0.00008 0.05287 -0.00052 0.05251 -0.01014 D3 -1.16082 -0.00023 0.04247 -0.00214 0.04051 -1.12031 D4 1.96731 -0.00019 0.05377 -0.00021 0.05370 2.02101 D5 0.93809 -0.00005 0.04526 -0.00171 0.04374 0.98184 D6 -2.21696 -0.00001 0.05655 0.00022 0.05694 -2.16002 D7 3.09961 -0.00012 0.02735 -0.00135 0.02606 3.12567 D8 1.08632 -0.00010 0.02481 -0.00156 0.02330 1.10962 D9 -1.03116 -0.00003 0.02482 -0.00117 0.02391 -1.00726 D10 1.08632 -0.00010 0.02480 -0.00156 0.02330 1.10962 D11 -0.92698 -0.00008 0.02226 -0.00177 0.02054 -0.90644 D12 -3.04446 -0.00001 0.02227 -0.00137 0.02114 -3.02331 D13 -1.03116 -0.00003 0.02482 -0.00117 0.02390 -1.00726 D14 -3.04445 -0.00001 0.02228 -0.00138 0.02114 -3.02331 D15 1.12126 0.00006 0.02229 -0.00099 0.02174 1.14300 D16 -3.12861 0.00002 -0.00519 -0.00046 -0.00563 -3.13424 D17 0.01533 -0.00008 -0.00778 -0.00172 -0.00948 0.00585 D18 1.44062 -0.00014 -0.02962 0.00179 -0.02722 1.41340 D19 -0.00089 0.00007 0.00645 0.00153 0.00796 0.00708 D20 -3.14013 -0.00003 0.00386 0.00027 0.00411 -3.13602 D21 -1.71484 -0.00009 -0.01798 0.00378 -0.01363 -1.72847 D22 -1.23617 0.00031 0.04368 0.00195 0.04376 -1.19241 D23 3.11047 0.00009 0.02476 0.00117 0.02535 3.13582 D24 0.85720 0.00011 0.05796 0.00099 0.05845 0.91565 D25 3.11049 0.00009 0.02474 0.00117 0.02533 3.13582 D26 1.17395 -0.00013 0.00583 0.00039 0.00692 1.18088 D27 -1.07932 -0.00011 0.03903 0.00021 0.04002 -1.03930 D28 0.85721 0.00011 0.05795 0.00099 0.05844 0.91566 D29 -1.07933 -0.00011 0.03904 0.00021 0.04004 -1.03929 D30 2.95058 -0.00008 0.07224 0.00003 0.07314 3.02372 D31 0.93806 -0.00005 0.04527 -0.00171 0.04375 0.98181 D32 -2.21698 -0.00001 0.05655 0.00022 0.05694 -2.16004 D33 3.09236 -0.00013 0.04159 -0.00244 0.03933 3.13169 D34 -0.06268 -0.00008 0.05287 -0.00051 0.05251 -0.01016 D35 -1.16085 -0.00023 0.04248 -0.00214 0.04051 -1.12034 D36 1.96729 -0.00019 0.05376 -0.00021 0.05370 2.02099 D37 1.44064 -0.00014 -0.02962 0.00179 -0.02723 1.41341 D38 -3.12864 0.00002 -0.00516 -0.00046 -0.00560 -3.13424 D39 0.01533 -0.00008 -0.00779 -0.00172 -0.00949 0.00584 D40 -1.71481 -0.00009 -0.01799 0.00378 -0.01364 -1.72845 D41 -0.00091 0.00007 0.00647 0.00153 0.00799 0.00708 D42 -3.14013 -0.00003 0.00384 0.00028 0.00410 -3.13603 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.174615 0.001800 NO RMS Displacement 0.047803 0.001200 NO Predicted change in Energy=-5.607792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727626 -1.042460 0.260837 2 1 0 -0.726566 -1.050755 1.358984 3 1 0 -1.197973 -1.984813 -0.057886 4 6 0 -1.548849 0.115521 -0.236530 5 1 0 -1.607340 0.221275 -1.321778 6 6 0 -2.190455 0.994040 0.533607 7 1 0 -2.775165 1.808361 0.114037 8 1 0 -2.156409 0.931264 1.619769 9 6 0 0.728954 -1.041515 -0.260952 10 1 0 0.727901 -1.049685 -1.359100 11 1 0 1.200484 -1.983312 0.057663 12 6 0 1.548720 0.117443 0.236543 13 1 0 1.607060 0.223166 1.321802 14 6 0 2.189240 0.996842 -0.533498 15 1 0 2.772925 1.811853 -0.113837 16 1 0 2.155305 0.934135 -1.619668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098178 0.000000 3 H 1.100381 1.761309 0.000000 4 C 1.504227 2.140563 2.136920 0.000000 5 H 2.208074 3.095207 2.575233 1.091956 0.000000 6 C 2.522222 2.646772 3.195066 1.332878 2.092759 7 H 3.512997 3.731112 4.111600 2.119541 2.438077 8 H 2.789929 2.457816 3.498089 2.116699 3.075428 9 C 1.547221 2.177801 2.155017 2.554939 2.859766 10 H 2.177799 3.082767 2.505317 2.793109 2.658963 11 H 2.155016 2.505318 2.401240 3.471380 3.827132 12 C 2.554940 2.793113 3.471382 3.133486 3.521344 13 H 2.859758 2.658959 3.827129 3.521327 4.161837 14 C 3.646619 4.034360 4.537586 3.852042 3.954354 15 H 4.532256 4.755014 5.494163 4.644386 4.814123 16 H 3.969196 4.595359 4.712100 4.037815 3.841146 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.088507 1.849159 0.000000 9 C 3.646609 4.532247 3.969168 0.000000 10 H 4.034346 4.755001 4.595331 1.098178 0.000000 11 H 4.537578 5.494156 4.712076 1.100381 1.761310 12 C 3.852025 4.644372 4.037772 1.504227 2.140563 13 H 3.954316 4.814087 3.841079 2.208076 3.095207 14 C 4.507821 5.071803 4.850312 2.522224 2.646773 15 H 5.071798 5.552769 5.298977 3.512999 3.731113 16 H 4.850341 5.299013 5.393036 2.789941 2.457828 11 12 13 14 15 11 H 0.000000 12 C 2.136923 0.000000 13 H 2.575247 1.091956 0.000000 14 C 3.195063 1.332881 2.092761 0.000000 15 H 4.111600 2.119544 2.438078 1.086759 0.000000 16 H 3.498088 2.116708 3.075434 1.088508 1.849154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759394 -1.057220 -0.147647 2 1 0 0.924581 -1.065452 -1.233300 3 1 0 1.176669 -1.999296 0.238636 4 6 0 1.495136 0.101248 0.468256 5 1 0 1.388609 0.206975 1.549848 6 6 0 2.245373 0.980214 -0.195918 7 1 0 2.759320 1.794878 0.307297 8 1 0 2.376175 0.917481 -1.274715 9 6 0 -0.759387 -1.057221 0.147642 10 1 0 -0.924571 -1.065455 1.233295 11 1 0 -1.176660 -1.999296 -0.238644 12 6 0 -1.495129 0.101250 -0.468255 13 1 0 -1.388584 0.207000 -1.549843 14 6 0 -2.245386 0.980202 0.195922 15 1 0 -2.759332 1.794870 -0.307289 16 1 0 -2.376219 0.917453 1.274715 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8135878 2.0899444 1.7284629 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6751042064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 -0.003862 -0.000002 Ang= 0.44 deg. 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 canonical form, NReq=19627039. 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) = -234.610681525 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422459 -0.000148943 0.000274800 2 1 0.000001464 0.000026098 -0.000010327 3 1 -0.000040304 -0.000004740 0.000014829 4 6 0.000027633 0.000115296 -0.000321972 5 1 0.000024741 -0.000021817 -0.000008022 6 6 -0.000069334 -0.000008576 0.000448601 7 1 0.000064343 -0.000031705 -0.000148502 8 1 -0.000068719 0.000074215 0.000012887 9 6 0.000422339 -0.000148410 -0.000274955 10 1 -0.000001227 0.000025918 0.000010360 11 1 0.000040570 -0.000004658 -0.000014784 12 6 -0.000026404 0.000117698 0.000319211 13 1 -0.000024695 -0.000021864 0.000008052 14 6 0.000069047 -0.000009977 -0.000446441 15 1 -0.000064623 -0.000032170 0.000148847 16 1 0.000067629 0.000073635 -0.000012586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448601 RMS 0.000163260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488778 RMS 0.000078982 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 DE= -4.83D-05 DEPred=-5.61D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.5227D+00 9.9176D-01 Trust test= 8.62D-01 RLast= 3.31D-01 DXMaxT set to 1.50D+00 ITU= 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00084 0.00235 0.00877 0.01350 0.01990 Eigenvalues --- 0.02810 0.02822 0.03174 0.03183 0.03407 Eigenvalues --- 0.03821 0.05114 0.05528 0.05576 0.06630 Eigenvalues --- 0.08640 0.09074 0.09194 0.10006 0.10193 Eigenvalues --- 0.11047 0.12544 0.13296 0.14454 0.16000 Eigenvalues --- 0.16359 0.21856 0.33073 0.34747 0.34752 Eigenvalues --- 0.34825 0.34828 0.34890 0.34909 0.34977 Eigenvalues --- 0.34978 0.35023 0.35963 0.42001 0.42689 Eigenvalues --- 0.44404 0.65012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.13017972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12681 -0.04716 -0.13782 -0.01083 0.06900 Iteration 1 RMS(Cart)= 0.00923764 RMS(Int)= 0.00007402 Iteration 2 RMS(Cart)= 0.00005243 RMS(Int)= 0.00006186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 -0.00001 0.00005 -0.00008 -0.00003 2.07522 R2 2.07942 0.00002 0.00009 0.00001 0.00010 2.07952 R3 2.84258 0.00012 0.00005 0.00013 0.00017 2.84275 R4 2.92382 0.00049 0.00060 0.00052 0.00110 2.92492 R5 2.06350 0.00001 0.00001 -0.00001 0.00001 2.06350 R6 2.51877 0.00018 0.00064 -0.00032 0.00032 2.51909 R7 2.05368 0.00000 0.00004 -0.00001 0.00003 2.05370 R8 2.05698 0.00001 0.00004 -0.00005 -0.00001 2.05697 R9 8.51855 0.00005 0.03593 -0.00295 0.03299 8.55154 R10 2.07526 -0.00001 0.00005 -0.00008 -0.00003 2.07522 R11 2.07942 0.00002 0.00009 0.00001 0.00010 2.07952 R12 2.84258 0.00012 0.00005 0.00013 0.00017 2.84275 R13 2.06350 0.00001 0.00001 -0.00001 0.00001 2.06350 R14 2.51878 0.00018 0.00065 -0.00033 0.00031 2.51909 R15 2.05368 0.00000 0.00004 -0.00001 0.00003 2.05370 R16 2.05698 0.00001 0.00004 -0.00005 -0.00001 2.05697 A1 1.85833 -0.00001 -0.00019 0.00022 0.00003 1.85836 A2 1.91450 0.00002 -0.00062 0.00036 -0.00028 1.91422 A3 1.91381 0.00003 0.00071 -0.00049 0.00022 1.91403 A4 1.90724 0.00001 0.00033 0.00004 0.00038 1.90762 A5 1.88099 0.00006 -0.00054 0.00061 0.00005 1.88104 A6 1.98448 -0.00010 0.00028 -0.00067 -0.00037 1.98411 A7 2.01796 0.00002 -0.00015 0.00011 0.00001 2.01797 A8 2.18848 -0.00010 0.00000 -0.00014 -0.00021 2.18828 A9 2.07674 0.00008 0.00013 0.00002 0.00020 2.07693 A10 2.12916 -0.00012 -0.00125 -0.00065 -0.00207 2.12709 A11 2.12173 0.00010 0.00161 0.00025 0.00204 2.12377 A12 0.92222 0.00005 -0.00902 -0.00064 -0.00965 0.91257 A13 2.03229 0.00002 -0.00036 0.00040 0.00003 2.03232 A14 2.01626 -0.00013 -0.00101 -0.00193 -0.00289 2.01337 A15 1.77814 0.00008 0.00966 0.00164 0.01119 1.78933 A16 1.91381 0.00003 0.00071 -0.00049 0.00022 1.91403 A17 1.88099 0.00006 -0.00054 0.00061 0.00005 1.88104 A18 1.98448 -0.00010 0.00028 -0.00067 -0.00037 1.98411 A19 1.85833 -0.00001 -0.00019 0.00022 0.00003 1.85836 A20 1.91450 0.00002 -0.00062 0.00036 -0.00028 1.91422 A21 1.90724 0.00001 0.00033 0.00004 0.00038 1.90762 A22 2.01797 0.00002 -0.00015 0.00011 0.00001 2.01798 A23 2.18848 -0.00010 0.00001 -0.00014 -0.00020 2.18828 A24 2.07674 0.00008 0.00013 0.00002 0.00020 2.07693 A25 0.92220 0.00005 -0.00902 -0.00064 -0.00965 0.91255 A26 2.01626 -0.00013 -0.00101 -0.00193 -0.00289 2.01337 A27 1.77817 0.00008 0.00966 0.00163 0.01119 1.78935 A28 2.12916 -0.00012 -0.00125 -0.00065 -0.00207 2.12709 A29 2.12174 0.00010 0.00161 0.00024 0.00203 2.12378 A30 2.03228 0.00002 -0.00036 0.00041 0.00004 2.03232 D1 3.13172 -0.00001 -0.00932 -0.00150 -0.01083 3.12089 D2 -0.01014 -0.00002 -0.00992 -0.00158 -0.01151 -0.02165 D3 -1.12031 0.00000 -0.00971 -0.00101 -0.01073 -1.13105 D4 2.02101 -0.00002 -0.01031 -0.00109 -0.01142 2.00960 D5 0.98184 0.00002 -0.00998 -0.00065 -0.01064 0.97120 D6 -2.16002 0.00000 -0.01058 -0.00073 -0.01133 -2.17135 D7 3.12567 0.00004 -0.00383 -0.00174 -0.00558 3.12009 D8 1.10962 0.00001 -0.00369 -0.00207 -0.00576 1.10385 D9 -1.00726 0.00001 -0.00390 -0.00212 -0.00604 -1.01330 D10 1.10962 0.00001 -0.00369 -0.00207 -0.00576 1.10385 D11 -0.90644 -0.00002 -0.00354 -0.00240 -0.00594 -0.91238 D12 -3.02331 -0.00002 -0.00375 -0.00245 -0.00622 -3.02953 D13 -1.00726 0.00001 -0.00390 -0.00212 -0.00604 -1.01330 D14 -3.02331 -0.00002 -0.00375 -0.00245 -0.00622 -3.02953 D15 1.14300 -0.00001 -0.00396 -0.00250 -0.00650 1.13650 D16 -3.13424 0.00000 0.00092 -0.00057 0.00037 -3.13387 D17 0.00585 0.00000 0.00015 0.00023 0.00039 0.00624 D18 1.41340 0.00007 0.00589 0.00193 0.00779 1.42119 D19 0.00708 -0.00002 0.00030 -0.00065 -0.00034 0.00674 D20 -3.13602 -0.00001 -0.00047 0.00016 -0.00031 -3.13633 D21 -1.72847 0.00005 0.00527 0.00186 0.00708 -1.72139 D22 -1.19241 -0.00007 -0.00683 -0.00091 -0.00747 -1.19989 D23 3.13582 0.00000 -0.00361 -0.00115 -0.00468 3.13114 D24 0.91565 -0.00001 -0.00981 -0.00170 -0.01144 0.90421 D25 3.13582 0.00000 -0.00361 -0.00115 -0.00468 3.13114 D26 1.18088 0.00007 -0.00038 -0.00140 -0.00190 1.17898 D27 -1.03930 0.00006 -0.00659 -0.00195 -0.00866 -1.04795 D28 0.91566 -0.00001 -0.00981 -0.00170 -0.01144 0.90422 D29 -1.03929 0.00006 -0.00659 -0.00195 -0.00865 -1.04794 D30 3.02372 0.00005 -0.01280 -0.00250 -0.01541 3.00831 D31 0.98181 0.00002 -0.00998 -0.00065 -0.01064 0.97117 D32 -2.16004 0.00000 -0.01058 -0.00073 -0.01133 -2.17138 D33 3.13169 -0.00001 -0.00932 -0.00150 -0.01083 3.12087 D34 -0.01016 -0.00002 -0.00992 -0.00158 -0.01152 -0.02168 D35 -1.12034 0.00000 -0.00971 -0.00101 -0.01073 -1.13107 D36 2.02099 -0.00002 -0.01031 -0.00109 -0.01142 2.00957 D37 1.41341 0.00007 0.00589 0.00194 0.00779 1.42120 D38 -3.13424 0.00000 0.00092 -0.00057 0.00037 -3.13387 D39 0.00584 0.00000 0.00015 0.00024 0.00040 0.00624 D40 -1.72845 0.00005 0.00527 0.00186 0.00708 -1.72137 D41 0.00708 -0.00002 0.00030 -0.00065 -0.00034 0.00674 D42 -3.13603 -0.00001 -0.00047 0.00016 -0.00031 -3.13634 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.034191 0.001800 NO RMS Displacement 0.009238 0.001200 NO Predicted change in Energy=-2.298899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727920 -1.041098 0.260880 2 1 0 -0.727190 -1.052275 1.358984 3 1 0 -1.199252 -1.982115 -0.060501 4 6 0 -1.547451 0.119555 -0.233314 5 1 0 -1.596989 0.234706 -1.318054 6 6 0 -2.198044 0.989491 0.539313 7 1 0 -2.780697 1.805464 0.120051 8 1 0 -2.174490 0.918692 1.625256 9 6 0 0.729247 -1.040152 -0.260998 10 1 0 0.728532 -1.051208 -1.359103 11 1 0 1.201764 -1.980609 0.060279 12 6 0 1.547315 0.121478 0.233325 13 1 0 1.596688 0.236587 1.318077 14 6 0 2.196834 0.992302 -0.539202 15 1 0 2.778460 1.808959 -0.119847 16 1 0 2.173398 0.921580 -1.625152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098161 0.000000 3 H 1.100433 1.761357 0.000000 4 C 1.504319 2.140426 2.137317 0.000000 5 H 2.208165 3.095061 2.579521 1.091959 0.000000 6 C 2.522317 2.646522 3.191834 1.333046 2.093031 7 H 3.512356 3.730753 4.108445 2.118502 2.436512 8 H 2.791928 2.459733 3.493929 2.118036 3.076429 9 C 1.547802 2.178462 2.155598 2.555198 2.855522 10 H 2.178463 3.083363 2.503859 2.796102 2.657689 11 H 2.155598 2.503858 2.404053 3.472041 3.826283 12 C 2.555198 2.796101 3.472041 3.129749 3.508026 13 H 2.855512 2.657678 3.826278 3.508008 4.141107 14 C 3.650894 4.041450 4.539792 3.856802 3.946347 15 H 4.534587 4.760587 5.495267 4.645478 4.801930 16 H 3.978299 4.605929 4.717451 4.052798 3.844726 6 7 8 9 10 6 C 0.000000 7 H 1.086773 0.000000 8 H 1.088503 1.849187 0.000000 9 C 3.650888 4.534582 3.978280 0.000000 10 H 4.041446 4.760584 4.605914 1.098161 0.000000 11 H 4.539787 5.495264 4.717435 1.100433 1.761358 12 C 3.856785 4.645463 4.052758 1.504319 2.140426 13 H 3.946306 4.801890 3.844660 2.208166 3.095061 14 C 4.525279 5.086419 4.878398 2.522315 2.646522 15 H 5.086414 5.564332 5.326319 3.512354 3.730753 16 H 4.878424 5.326353 5.428562 2.791931 2.459737 11 12 13 14 15 11 H 0.000000 12 C 2.137317 0.000000 13 H 2.579531 1.091959 0.000000 14 C 3.191824 1.333044 2.093027 0.000000 15 H 4.108436 2.118500 2.436506 1.086774 0.000000 16 H 3.493916 2.118037 3.076427 1.088503 1.849185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760111 -1.056044 -0.145460 2 1 0 0.928746 -1.067155 -1.230538 3 1 0 1.176834 -1.996784 0.244800 4 6 0 1.492893 0.105094 0.469166 5 1 0 1.374478 0.220210 1.548565 6 6 0 2.254310 0.975484 -0.193915 7 1 0 2.764820 1.791797 0.310157 8 1 0 2.398556 0.904735 -1.270496 9 6 0 -0.760107 -1.056043 0.145452 10 1 0 -0.928743 -1.067165 1.230530 11 1 0 -1.176833 -1.996777 -0.244818 12 6 0 -1.492884 0.105103 -0.469163 13 1 0 -1.374450 0.220247 -1.548556 14 6 0 -2.254320 0.975472 0.193921 15 1 0 -2.764828 1.791790 -0.310145 16 1 0 -2.398594 0.904700 1.270497 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8392231 2.0813627 1.7242634 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6110244572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000987 0.000000 Ang= -0.11 deg. 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 canonical form, NReq=19627039. 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) = -234.610684630 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122094 -0.000112039 0.000087197 2 1 0.000017919 -0.000000336 -0.000010021 3 1 -0.000018202 0.000013356 0.000010063 4 6 0.000018587 0.000053226 -0.000043819 5 1 -0.000008410 0.000000469 0.000021974 6 6 -0.000073984 0.000048802 0.000065006 7 1 0.000013773 0.000010968 -0.000040831 8 1 0.000021673 -0.000014577 -0.000027094 9 6 0.000122025 -0.000111875 -0.000086999 10 1 -0.000017805 -0.000000379 0.000010029 11 1 0.000018172 0.000013369 -0.000010067 12 6 -0.000020058 0.000051472 0.000045112 13 1 0.000008255 0.000000230 -0.000021794 14 6 0.000076176 0.000051049 -0.000066608 15 1 -0.000013926 0.000011013 0.000040862 16 1 -0.000022101 -0.000014747 0.000026991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122094 RMS 0.000048973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154001 RMS 0.000028703 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 DE= -3.11D-06 DEPred=-2.30D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 2.5227D+00 1.9753D-01 Trust test= 1.35D+00 RLast= 6.58D-02 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00082 0.00235 0.00842 0.01265 0.01990 Eigenvalues --- 0.02785 0.02814 0.03058 0.03163 0.03363 Eigenvalues --- 0.03778 0.05104 0.05525 0.05578 0.06574 Eigenvalues --- 0.08473 0.09008 0.09188 0.10006 0.10447 Eigenvalues --- 0.11120 0.12521 0.13307 0.14436 0.16000 Eigenvalues --- 0.16383 0.21859 0.31951 0.34752 0.34768 Eigenvalues --- 0.34825 0.34828 0.34884 0.34904 0.34977 Eigenvalues --- 0.34978 0.35055 0.35917 0.37968 0.42012 Eigenvalues --- 0.44404 0.63752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.37059583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33471 -0.28788 -0.05251 -0.03220 0.03788 Iteration 1 RMS(Cart)= 0.00226708 RMS(Int)= 0.00002989 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00002984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07522 -0.00001 -0.00002 -0.00002 -0.00004 2.07518 R2 2.07952 -0.00001 -0.00003 -0.00003 -0.00006 2.07946 R3 2.84275 0.00011 0.00020 0.00016 0.00037 2.84312 R4 2.92492 0.00015 0.00027 0.00022 0.00048 2.92540 R5 2.06350 -0.00002 0.00001 -0.00007 -0.00006 2.06344 R6 2.51909 0.00003 -0.00015 0.00015 -0.00002 2.51907 R7 2.05370 0.00002 0.00002 0.00003 0.00005 2.05375 R8 2.05697 -0.00003 -0.00001 -0.00008 -0.00009 2.05688 R9 8.55154 0.00001 -0.00882 -0.00086 -0.00967 8.54187 R10 2.07522 -0.00001 -0.00002 -0.00002 -0.00004 2.07518 R11 2.07952 -0.00001 -0.00003 -0.00003 -0.00006 2.07946 R12 2.84275 0.00011 0.00020 0.00016 0.00037 2.84312 R13 2.06350 -0.00002 0.00001 -0.00007 -0.00006 2.06344 R14 2.51909 0.00004 -0.00016 0.00016 -0.00001 2.51907 R15 2.05370 0.00002 0.00002 0.00003 0.00005 2.05375 R16 2.05697 -0.00003 -0.00001 -0.00008 -0.00009 2.05688 A1 1.85836 -0.00001 0.00005 0.00009 0.00014 1.85849 A2 1.91422 0.00002 0.00021 -0.00004 0.00019 1.91441 A3 1.91403 -0.00001 -0.00019 0.00006 -0.00013 1.91390 A4 1.90762 0.00000 -0.00004 0.00005 0.00000 1.90762 A5 1.88104 0.00003 0.00050 -0.00001 0.00050 1.88154 A6 1.98411 -0.00004 -0.00049 -0.00014 -0.00063 1.98348 A7 2.01797 0.00001 -0.00011 -0.00009 -0.00020 2.01777 A8 2.18828 0.00000 0.00016 0.00018 0.00035 2.18863 A9 2.07693 -0.00001 -0.00005 -0.00009 -0.00015 2.07678 A10 2.12709 -0.00001 -0.00009 -0.00012 -0.00013 2.12695 A11 2.12377 -0.00002 0.00005 -0.00010 -0.00014 2.12363 A12 0.91257 0.00003 0.00183 0.00040 0.00223 0.91480 A13 2.03232 0.00003 0.00004 0.00022 0.00028 2.03260 A14 2.01337 -0.00003 -0.00056 -0.00007 -0.00065 2.01273 A15 1.78933 -0.00002 -0.00101 -0.00062 -0.00157 1.78776 A16 1.91403 -0.00001 -0.00019 0.00006 -0.00013 1.91390 A17 1.88104 0.00003 0.00050 -0.00001 0.00050 1.88154 A18 1.98411 -0.00004 -0.00049 -0.00014 -0.00063 1.98348 A19 1.85836 -0.00001 0.00005 0.00009 0.00014 1.85849 A20 1.91422 0.00002 0.00021 -0.00004 0.00019 1.91441 A21 1.90762 0.00000 -0.00004 0.00006 0.00000 1.90762 A22 2.01798 0.00001 -0.00011 -0.00009 -0.00020 2.01777 A23 2.18828 0.00000 0.00016 0.00018 0.00035 2.18863 A24 2.07693 -0.00001 -0.00005 -0.00009 -0.00015 2.07678 A25 0.91255 0.00003 0.00183 0.00040 0.00223 0.91478 A26 2.01337 -0.00003 -0.00056 -0.00008 -0.00065 2.01272 A27 1.78935 -0.00002 -0.00101 -0.00062 -0.00157 1.78778 A28 2.12709 -0.00001 -0.00009 -0.00011 -0.00013 2.12695 A29 2.12378 -0.00002 0.00005 -0.00010 -0.00014 2.12363 A30 2.03232 0.00003 0.00004 0.00022 0.00028 2.03260 D1 3.12089 -0.00001 0.00072 0.00051 0.00124 3.12213 D2 -0.02165 -0.00002 0.00143 0.00019 0.00163 -0.02002 D3 -1.13105 0.00000 0.00087 0.00062 0.00151 -1.12953 D4 2.00960 -0.00001 0.00159 0.00030 0.00190 2.01150 D5 0.97120 0.00001 0.00115 0.00056 0.00173 0.97292 D6 -2.17135 0.00000 0.00187 0.00024 0.00212 -2.16923 D7 3.12009 0.00001 0.00075 0.00071 0.00147 3.12156 D8 1.10385 0.00000 0.00051 0.00058 0.00110 1.10495 D9 -1.01330 0.00000 0.00053 0.00061 0.00116 -1.01214 D10 1.10385 0.00000 0.00051 0.00058 0.00110 1.10495 D11 -0.91238 -0.00001 0.00028 0.00045 0.00073 -0.91165 D12 -3.02953 -0.00001 0.00030 0.00048 0.00079 -3.02874 D13 -1.01330 0.00000 0.00053 0.00061 0.00116 -1.01214 D14 -3.02953 -0.00001 0.00030 0.00048 0.00079 -3.02874 D15 1.13650 0.00000 0.00031 0.00050 0.00085 1.13735 D16 -3.13387 0.00000 -0.00037 -0.00002 -0.00039 -3.13426 D17 0.00624 0.00000 -0.00055 0.00033 -0.00022 0.00602 D18 1.42119 0.00002 -0.00059 -0.00020 -0.00073 1.42045 D19 0.00674 -0.00001 0.00037 -0.00035 0.00001 0.00675 D20 -3.13633 -0.00001 0.00019 0.00000 0.00018 -3.13615 D21 -1.72139 0.00001 0.00014 -0.00053 -0.00033 -1.72172 D22 -1.19989 0.00004 0.00185 0.00078 0.00252 -1.19737 D23 3.13114 0.00002 0.00107 0.00080 0.00183 3.13297 D24 0.90421 0.00002 0.00207 0.00105 0.00309 0.90730 D25 3.13114 0.00002 0.00106 0.00080 0.00183 3.13297 D26 1.17898 0.00000 0.00028 0.00082 0.00114 1.18012 D27 -1.04795 0.00000 0.00128 0.00107 0.00240 -1.04555 D28 0.90422 0.00002 0.00207 0.00105 0.00309 0.90731 D29 -1.04794 0.00000 0.00129 0.00107 0.00240 -1.04554 D30 3.00831 -0.00001 0.00229 0.00132 0.00367 3.01198 D31 0.97117 0.00001 0.00116 0.00056 0.00173 0.97290 D32 -2.17138 0.00000 0.00187 0.00024 0.00212 -2.16926 D33 3.12087 -0.00001 0.00072 0.00051 0.00125 3.12211 D34 -0.02168 -0.00002 0.00143 0.00019 0.00164 -0.02004 D35 -1.13107 0.00000 0.00087 0.00062 0.00151 -1.12956 D36 2.00957 -0.00001 0.00159 0.00031 0.00190 2.01147 D37 1.42120 0.00002 -0.00059 -0.00020 -0.00073 1.42047 D38 -3.13387 0.00000 -0.00036 -0.00002 -0.00039 -3.13426 D39 0.00624 0.00000 -0.00054 0.00033 -0.00022 0.00602 D40 -1.72137 0.00001 0.00014 -0.00053 -0.00033 -1.72170 D41 0.00674 -0.00001 0.00037 -0.00035 0.00001 0.00675 D42 -3.13634 -0.00001 0.00019 0.00000 0.00018 -3.13615 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007251 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-1.655957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727931 -1.042147 0.261220 2 1 0 -0.726604 -1.052565 1.359308 3 1 0 -1.199735 -1.983155 -0.059387 4 6 0 -1.547184 0.118666 -0.233655 5 1 0 -1.598007 0.232035 -1.318492 6 6 0 -2.195687 0.990845 0.538179 7 1 0 -2.777787 1.806778 0.118004 8 1 0 -2.170658 0.921969 1.624166 9 6 0 0.729259 -1.041201 -0.261338 10 1 0 0.727947 -1.051500 -1.359427 11 1 0 1.202247 -1.981650 0.059166 12 6 0 1.547049 0.120588 0.233666 13 1 0 1.597709 0.233913 1.318515 14 6 0 2.194478 0.993655 -0.538069 15 1 0 2.775551 1.810272 -0.117802 16 1 0 2.169560 0.924856 -1.624063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098138 0.000000 3 H 1.100402 1.761404 0.000000 4 C 1.504514 2.140716 2.137461 0.000000 5 H 2.208180 3.095182 2.578959 1.091928 0.000000 6 C 2.522711 2.647260 3.192755 1.333035 2.092903 7 H 3.512662 3.731492 4.109174 2.118437 2.436231 8 H 2.792281 2.460534 3.495252 2.117903 3.076227 9 C 1.548054 2.178568 2.156172 2.555043 2.855673 10 H 2.178569 3.083381 2.504804 2.795151 2.656915 11 H 2.156172 2.504802 2.404906 3.472238 3.826194 12 C 2.555043 2.795149 3.472238 3.129324 3.508987 13 H 2.855662 2.656901 3.826186 3.508969 4.143236 14 C 3.650182 4.039775 4.539958 3.854647 3.946146 15 H 4.533690 4.758443 5.495125 4.643381 4.802134 16 H 3.977292 4.604180 4.717721 4.049366 3.842907 6 7 8 9 10 6 C 0.000000 7 H 1.086800 0.000000 8 H 1.088456 1.849328 0.000000 9 C 3.650171 4.533680 3.977270 0.000000 10 H 4.039767 4.758438 4.604163 1.098138 0.000000 11 H 4.539949 5.495118 4.717702 1.100402 1.761404 12 C 3.854627 4.643363 4.049326 1.504514 2.140716 13 H 3.946102 4.802093 3.842842 2.208179 3.095181 14 C 4.520163 5.080849 4.871839 2.522714 2.647263 15 H 5.080844 5.558344 5.318695 3.512665 3.731495 16 H 4.871861 5.318725 5.421116 2.792288 2.460542 11 12 13 14 15 11 H 0.000000 12 C 2.137461 0.000000 13 H 2.578966 1.091928 0.000000 14 C 3.192750 1.333037 2.092904 0.000000 15 H 4.109170 2.118438 2.436232 1.086800 0.000000 16 H 3.495244 2.117906 3.076229 1.088456 1.849327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760115 -1.056965 -0.146115 2 1 0 0.927697 -1.067319 -1.231342 3 1 0 1.177588 -1.997696 0.243277 4 6 0 1.492776 0.104333 0.468829 5 1 0 1.376074 0.217669 1.548571 6 6 0 2.251723 0.976966 -0.194114 7 1 0 2.761760 1.793239 0.310558 8 1 0 2.394060 0.908138 -1.271027 9 6 0 -0.760107 -1.056965 0.146108 10 1 0 -0.927691 -1.067329 1.231335 11 1 0 -1.177581 -1.997692 -0.243292 12 6 0 -1.492767 0.104339 -0.468826 13 1 0 -1.376046 0.217697 -1.548563 14 6 0 -2.251737 0.976953 0.194119 15 1 0 -2.761773 1.793230 -0.310549 16 1 0 -2.394098 0.908105 1.271027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8294045 2.0843866 1.7255353 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6222648232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.610684955 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079385 0.000001226 0.000027969 2 1 0.000004223 0.000003958 -0.000001020 3 1 0.000004536 0.000000948 -0.000002549 4 6 0.000059387 -0.000026856 -0.000023173 5 1 -0.000007729 -0.000005660 -0.000003391 6 6 -0.000057829 0.000027423 0.000047869 7 1 0.000019069 -0.000001544 -0.000015258 8 1 0.000002815 0.000000523 0.000004472 9 6 0.000079584 0.000001443 -0.000028098 10 1 -0.000004264 0.000003905 0.000001007 11 1 -0.000004528 0.000000939 0.000002554 12 6 -0.000058492 -0.000025664 0.000022091 13 1 0.000007828 -0.000005578 0.000003313 14 6 0.000057057 0.000026242 -0.000046784 15 1 -0.000019167 -0.000001660 0.000015391 16 1 -0.000003103 0.000000357 -0.000004395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079584 RMS 0.000028017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052814 RMS 0.000010842 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 21 22 23 DE= -3.25D-07 DEPred=-1.66D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.47D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 0 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00076 0.00238 0.00858 0.01243 0.01990 Eigenvalues --- 0.02603 0.02817 0.02822 0.03168 0.03372 Eigenvalues --- 0.03695 0.05108 0.05525 0.05581 0.06574 Eigenvalues --- 0.08397 0.08903 0.09191 0.09814 0.10002 Eigenvalues --- 0.11107 0.12239 0.13301 0.14440 0.16000 Eigenvalues --- 0.16329 0.21859 0.28838 0.34752 0.34772 Eigenvalues --- 0.34825 0.34828 0.34872 0.34906 0.34977 Eigenvalues --- 0.34978 0.35073 0.35631 0.37490 0.42010 Eigenvalues --- 0.44405 0.64067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.09396999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30502 -0.28587 -0.03888 0.01830 0.00142 Iteration 1 RMS(Cart)= 0.00026437 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 0.00000 -0.00002 0.00000 -0.00001 2.07517 R2 2.07946 0.00000 0.00000 -0.00001 -0.00002 2.07944 R3 2.84312 -0.00002 0.00010 -0.00010 0.00000 2.84311 R4 2.92540 0.00005 0.00022 0.00005 0.00026 2.92565 R5 2.06344 0.00000 -0.00002 0.00003 0.00000 2.06345 R6 2.51907 0.00005 0.00005 0.00003 0.00007 2.51914 R7 2.05375 -0.00001 0.00002 -0.00003 -0.00001 2.05374 R8 2.05688 0.00000 -0.00003 0.00003 0.00000 2.05688 R9 8.54187 0.00001 0.00143 -0.00056 0.00088 8.54275 R10 2.07518 0.00000 -0.00002 0.00000 -0.00001 2.07517 R11 2.07946 0.00000 0.00000 -0.00001 -0.00002 2.07944 R12 2.84312 -0.00002 0.00010 -0.00010 0.00000 2.84311 R13 2.06344 0.00000 -0.00002 0.00003 0.00000 2.06345 R14 2.51907 0.00004 0.00005 0.00002 0.00006 2.51914 R15 2.05375 -0.00001 0.00002 -0.00003 -0.00001 2.05374 R16 2.05688 0.00000 -0.00003 0.00003 0.00000 2.05688 A1 1.85849 0.00000 0.00004 0.00005 0.00009 1.85858 A2 1.91441 0.00001 0.00001 0.00005 0.00007 1.91447 A3 1.91390 0.00000 -0.00002 -0.00002 -0.00003 1.91387 A4 1.90762 0.00000 0.00002 0.00002 0.00004 1.90766 A5 1.88154 0.00000 0.00004 -0.00002 0.00002 1.88156 A6 1.98348 -0.00001 -0.00009 -0.00008 -0.00017 1.98331 A7 2.01777 0.00000 -0.00003 0.00000 -0.00002 2.01775 A8 2.18863 -0.00001 0.00006 0.00001 0.00006 2.18869 A9 2.07678 0.00000 -0.00003 -0.00001 -0.00004 2.07675 A10 2.12695 -0.00001 -0.00019 0.00000 -0.00019 2.12676 A11 2.12363 0.00000 0.00010 -0.00004 0.00005 2.12368 A12 0.91480 0.00000 -0.00038 0.00008 -0.00030 0.91450 A13 2.03260 0.00001 0.00010 0.00004 0.00014 2.03274 A14 2.01273 -0.00002 -0.00024 -0.00015 -0.00039 2.01233 A15 1.78776 0.00000 0.00041 -0.00005 0.00038 1.78814 A16 1.91390 0.00000 -0.00002 -0.00002 -0.00003 1.91387 A17 1.88154 0.00000 0.00004 -0.00002 0.00002 1.88156 A18 1.98348 -0.00001 -0.00009 -0.00008 -0.00017 1.98331 A19 1.85849 0.00000 0.00004 0.00005 0.00009 1.85858 A20 1.91441 0.00001 0.00001 0.00005 0.00007 1.91448 A21 1.90762 0.00000 0.00002 0.00002 0.00004 1.90765 A22 2.01777 0.00000 -0.00003 0.00000 -0.00002 2.01775 A23 2.18863 -0.00001 0.00006 0.00001 0.00006 2.18869 A24 2.07678 0.00000 -0.00003 -0.00001 -0.00004 2.07674 A25 0.91478 0.00000 -0.00038 0.00008 -0.00030 0.91448 A26 2.01272 -0.00002 -0.00024 -0.00015 -0.00039 2.01233 A27 1.78778 0.00000 0.00041 -0.00005 0.00037 1.78816 A28 2.12695 -0.00001 -0.00019 0.00000 -0.00019 2.12676 A29 2.12363 0.00000 0.00010 -0.00004 0.00005 2.12368 A30 2.03260 0.00001 0.00010 0.00004 0.00015 2.03274 D1 3.12213 0.00000 -0.00047 0.00003 -0.00043 3.12170 D2 -0.02002 -0.00001 -0.00061 -0.00002 -0.00063 -0.02065 D3 -1.12953 0.00001 -0.00040 0.00013 -0.00027 -1.12980 D4 2.01150 0.00000 -0.00054 0.00008 -0.00046 2.01103 D5 0.97292 0.00001 -0.00040 0.00007 -0.00032 0.97260 D6 -2.16923 0.00000 -0.00054 0.00002 -0.00052 -2.16975 D7 3.12156 0.00000 -0.00010 0.00010 0.00000 3.12156 D8 1.10495 0.00000 -0.00017 0.00007 -0.00010 1.10486 D9 -1.01214 0.00000 -0.00016 0.00010 -0.00005 -1.01219 D10 1.10495 0.00000 -0.00017 0.00007 -0.00010 1.10486 D11 -0.91165 0.00000 -0.00023 0.00003 -0.00020 -0.91185 D12 -3.02874 0.00000 -0.00022 0.00007 -0.00015 -3.02890 D13 -1.01214 0.00000 -0.00016 0.00010 -0.00006 -1.01220 D14 -3.02874 0.00000 -0.00022 0.00007 -0.00015 -3.02890 D15 1.13735 0.00000 -0.00022 0.00010 -0.00011 1.13724 D16 -3.13426 -0.00001 -0.00001 -0.00015 -0.00016 -3.13442 D17 0.00602 0.00001 0.00012 -0.00001 0.00011 0.00613 D18 1.42045 0.00001 0.00037 0.00001 0.00039 1.42085 D19 0.00675 -0.00001 -0.00016 -0.00021 -0.00037 0.00639 D20 -3.13615 0.00000 -0.00003 -0.00007 -0.00009 -3.13624 D21 -1.72172 0.00001 0.00022 -0.00004 0.00019 -1.72153 D22 -1.19737 0.00001 -0.00013 0.00016 0.00003 -1.19734 D23 3.13297 0.00001 0.00004 0.00005 0.00008 3.13305 D24 0.90730 0.00000 -0.00027 0.00013 -0.00014 0.90716 D25 3.13297 0.00001 0.00004 0.00005 0.00008 3.13305 D26 1.18012 0.00000 0.00021 -0.00006 0.00014 1.18026 D27 -1.04555 0.00000 -0.00010 0.00002 -0.00008 -1.04563 D28 0.90731 0.00000 -0.00027 0.00013 -0.00014 0.90718 D29 -1.04554 0.00000 -0.00010 0.00002 -0.00008 -1.04562 D30 3.01198 0.00000 -0.00041 0.00010 -0.00030 3.01168 D31 0.97290 0.00001 -0.00040 0.00007 -0.00032 0.97258 D32 -2.16926 0.00000 -0.00054 0.00002 -0.00052 -2.16977 D33 3.12211 0.00000 -0.00047 0.00003 -0.00043 3.12168 D34 -0.02004 -0.00001 -0.00061 -0.00002 -0.00063 -0.02067 D35 -1.12956 0.00001 -0.00040 0.00013 -0.00027 -1.12982 D36 2.01147 0.00000 -0.00054 0.00008 -0.00046 2.01101 D37 1.42047 0.00001 0.00037 0.00002 0.00039 1.42087 D38 -3.13426 -0.00001 -0.00001 -0.00015 -0.00016 -3.13442 D39 0.00602 0.00001 0.00012 -0.00001 0.00011 0.00613 D40 -1.72170 0.00001 0.00022 -0.00004 0.00019 -1.72151 D41 0.00675 -0.00001 -0.00016 -0.00021 -0.00037 0.00639 D42 -3.13615 0.00000 -0.00003 -0.00007 -0.00009 -3.13624 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.782548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5481 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.333 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,14) 4.5202 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0981 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5045 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.333 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4839 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6875 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6583 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2985 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.8041 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.6448 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.6099 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.3992 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9909 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8654 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6751 -DE/DX = 0.0 ! ! A12 A(4,6,14) 52.4141 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.4594 -DE/DX = 0.0 ! ! A14 A(7,6,14) 115.3208 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.4311 -DE/DX = 0.0 ! ! A16 A(1,9,10) 109.6584 -DE/DX = 0.0 ! ! A17 A(1,9,11) 107.8041 -DE/DX = 0.0 ! ! A18 A(1,9,12) 113.6448 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.4839 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.6875 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.2984 -DE/DX = 0.0 ! ! A22 A(9,12,13) 115.6098 -DE/DX = 0.0 ! ! A23 A(9,12,14) 125.3993 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.9909 -DE/DX = 0.0 ! ! A25 A(6,14,12) 52.4132 -DE/DX = 0.0 ! ! A26 A(6,14,15) 115.3205 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.4324 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.8654 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.6753 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.4593 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.885 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.1471 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -64.7175 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 115.2503 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 55.7445 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -124.2877 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.8521 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 63.3092 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -57.9913 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 63.3092 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -52.2337 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -173.5342 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -57.9913 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -173.5343 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 65.1652 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.5799 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.345 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 81.3861 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.387 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -179.6882 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) -98.6471 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) -68.604 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 179.5059 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) 51.9845 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 179.5059 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 67.6158 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -59.9056 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) 51.9851 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -59.905 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.5737 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 55.7431 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -124.2892 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 178.8838 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -1.1485 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -64.7188 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 115.2489 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) 81.3871 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -179.5797 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 0.3449 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) -98.6461 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 0.387 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -179.6883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727931 -1.042147 0.261220 2 1 0 -0.726604 -1.052565 1.359308 3 1 0 -1.199735 -1.983155 -0.059387 4 6 0 -1.547184 0.118666 -0.233655 5 1 0 -1.598007 0.232035 -1.318492 6 6 0 -2.195687 0.990845 0.538179 7 1 0 -2.777787 1.806778 0.118004 8 1 0 -2.170658 0.921969 1.624166 9 6 0 0.729259 -1.041201 -0.261338 10 1 0 0.727947 -1.051500 -1.359427 11 1 0 1.202247 -1.981650 0.059166 12 6 0 1.547049 0.120588 0.233666 13 1 0 1.597709 0.233913 1.318515 14 6 0 2.194478 0.993655 -0.538069 15 1 0 2.775551 1.810272 -0.117802 16 1 0 2.169560 0.924856 -1.624063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098138 0.000000 3 H 1.100402 1.761404 0.000000 4 C 1.504514 2.140716 2.137461 0.000000 5 H 2.208180 3.095182 2.578959 1.091928 0.000000 6 C 2.522711 2.647260 3.192755 1.333035 2.092903 7 H 3.512662 3.731492 4.109174 2.118437 2.436231 8 H 2.792281 2.460534 3.495252 2.117903 3.076227 9 C 1.548054 2.178568 2.156172 2.555043 2.855673 10 H 2.178569 3.083381 2.504804 2.795151 2.656915 11 H 2.156172 2.504802 2.404906 3.472238 3.826194 12 C 2.555043 2.795149 3.472238 3.129324 3.508987 13 H 2.855662 2.656901 3.826186 3.508969 4.143236 14 C 3.650182 4.039775 4.539958 3.854647 3.946146 15 H 4.533690 4.758443 5.495125 4.643381 4.802134 16 H 3.977292 4.604180 4.717721 4.049366 3.842907 6 7 8 9 10 6 C 0.000000 7 H 1.086800 0.000000 8 H 1.088456 1.849328 0.000000 9 C 3.650171 4.533680 3.977270 0.000000 10 H 4.039767 4.758438 4.604163 1.098138 0.000000 11 H 4.539949 5.495118 4.717702 1.100402 1.761404 12 C 3.854627 4.643363 4.049326 1.504514 2.140716 13 H 3.946102 4.802093 3.842842 2.208179 3.095181 14 C 4.520163 5.080849 4.871839 2.522714 2.647263 15 H 5.080844 5.558344 5.318695 3.512665 3.731495 16 H 4.871861 5.318725 5.421116 2.792288 2.460542 11 12 13 14 15 11 H 0.000000 12 C 2.137461 0.000000 13 H 2.578966 1.091928 0.000000 14 C 3.192750 1.333037 2.092904 0.000000 15 H 4.109170 2.118438 2.436232 1.086800 0.000000 16 H 3.495244 2.117906 3.076229 1.088456 1.849327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760115 -1.056965 -0.146115 2 1 0 0.927697 -1.067319 -1.231342 3 1 0 1.177588 -1.997696 0.243277 4 6 0 1.492776 0.104333 0.468829 5 1 0 1.376074 0.217669 1.548571 6 6 0 2.251723 0.976966 -0.194114 7 1 0 2.761760 1.793239 0.310558 8 1 0 2.394060 0.908138 -1.271027 9 6 0 -0.760107 -1.056965 0.146108 10 1 0 -0.927691 -1.067329 1.231335 11 1 0 -1.177581 -1.997692 -0.243292 12 6 0 -1.492767 0.104339 -0.468826 13 1 0 -1.376046 0.217697 -1.548563 14 6 0 -2.251737 0.976953 0.194119 15 1 0 -2.761773 1.793230 -0.310549 16 1 0 -2.394098 0.908105 1.271027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8294045 2.0843866 1.7255353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76348 -0.70969 -0.62941 Alpha occ. eigenvalues -- -0.55321 -0.54878 -0.46609 -0.45439 -0.42906 Alpha occ. eigenvalues -- -0.42862 -0.39372 -0.36675 -0.35617 -0.33408 Alpha occ. eigenvalues -- -0.32993 -0.25129 -0.24810 Alpha virt. eigenvalues -- 0.02490 0.02685 0.11241 0.11329 0.12984 Alpha virt. eigenvalues -- 0.14318 0.15285 0.17503 0.17960 0.18986 Alpha virt. eigenvalues -- 0.19563 0.19985 0.23961 0.29288 0.31374 Alpha virt. eigenvalues -- 0.36531 0.38779 0.48955 0.49545 0.51479 Alpha virt. eigenvalues -- 0.53743 0.53890 0.58334 0.62161 0.63040 Alpha virt. eigenvalues -- 0.65133 0.66093 0.68130 0.68249 0.71037 Alpha virt. eigenvalues -- 0.75279 0.77520 0.80869 0.85483 0.85724 Alpha virt. eigenvalues -- 0.85972 0.87868 0.89506 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93918 0.95242 0.98136 0.98429 1.10943 Alpha virt. eigenvalues -- 1.12597 1.16417 1.23971 1.33628 1.34236 Alpha virt. eigenvalues -- 1.38513 1.48463 1.49237 1.61351 1.62616 Alpha virt. eigenvalues -- 1.66832 1.71046 1.75800 1.86753 1.88730 Alpha virt. eigenvalues -- 1.89303 1.95124 1.98674 1.98685 2.02328 Alpha virt. eigenvalues -- 2.12195 2.16643 2.20074 2.22284 2.25633 Alpha virt. eigenvalues -- 2.32512 2.36230 2.44884 2.46326 2.50964 Alpha virt. eigenvalues -- 2.59529 2.60957 2.76743 2.80210 2.87490 Alpha virt. eigenvalues -- 2.89978 4.08542 4.14653 4.18872 4.35787 Alpha virt. eigenvalues -- 4.38769 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065618 0.367778 0.361417 0.398211 -0.059286 -0.032961 2 H 0.367778 0.598417 -0.034723 -0.039782 0.005464 -0.006546 3 H 0.361417 -0.034723 0.603618 -0.035543 -0.001339 0.000272 4 C 0.398211 -0.039782 -0.035543 4.751760 0.367084 0.686439 5 H -0.059286 0.005464 -0.001339 0.367084 0.613489 -0.046717 6 C -0.032961 -0.006546 0.000272 0.686439 -0.046717 5.006087 7 H 0.005052 0.000050 -0.000211 -0.023780 -0.008363 0.364653 8 H -0.012900 0.007153 0.000180 -0.035089 0.006194 0.368451 9 C 0.338158 -0.037277 -0.037177 -0.046656 -0.001773 -0.000611 10 H -0.037277 0.005249 -0.002617 -0.005624 0.004016 0.000156 11 H -0.037178 -0.002617 -0.003297 0.004960 -0.000054 -0.000106 12 C -0.046656 -0.005624 0.004960 0.002738 -0.000461 0.001424 13 H -0.001773 0.004016 -0.000054 -0.000461 0.000039 0.000217 14 C -0.000611 0.000156 -0.000106 0.001424 0.000217 -0.000159 15 H -0.000135 0.000004 0.000003 -0.000024 0.000001 0.000010 16 H 0.000212 0.000015 -0.000007 -0.000007 0.000016 0.000006 7 8 9 10 11 12 1 C 0.005052 -0.012900 0.338158 -0.037277 -0.037178 -0.046656 2 H 0.000050 0.007153 -0.037277 0.005249 -0.002617 -0.005624 3 H -0.000211 0.000180 -0.037177 -0.002617 -0.003297 0.004960 4 C -0.023780 -0.035089 -0.046656 -0.005624 0.004960 0.002738 5 H -0.008363 0.006194 -0.001773 0.004016 -0.000054 -0.000461 6 C 0.364653 0.368451 -0.000611 0.000156 -0.000106 0.001424 7 H 0.569671 -0.044177 -0.000135 0.000004 0.000003 -0.000024 8 H -0.044177 0.577622 0.000212 0.000015 -0.000007 -0.000007 9 C -0.000135 0.000212 5.065619 0.367778 0.361417 0.398211 10 H 0.000004 0.000015 0.367778 0.598416 -0.034723 -0.039781 11 H 0.000003 -0.000007 0.361417 -0.034723 0.603617 -0.035543 12 C -0.000024 -0.000007 0.398211 -0.039781 -0.035543 4.751761 13 H 0.000001 0.000016 -0.059286 0.005464 -0.001338 0.367084 14 C 0.000010 0.000006 -0.032961 -0.006546 0.000272 0.686438 15 H 0.000000 0.000000 0.005052 0.000050 -0.000211 -0.023779 16 H 0.000000 0.000000 -0.012900 0.007153 0.000180 -0.035089 13 14 15 16 1 C -0.001773 -0.000611 -0.000135 0.000212 2 H 0.004016 0.000156 0.000004 0.000015 3 H -0.000054 -0.000106 0.000003 -0.000007 4 C -0.000461 0.001424 -0.000024 -0.000007 5 H 0.000039 0.000217 0.000001 0.000016 6 C 0.000217 -0.000159 0.000010 0.000006 7 H 0.000001 0.000010 0.000000 0.000000 8 H 0.000016 0.000006 0.000000 0.000000 9 C -0.059286 -0.032961 0.005052 -0.012900 10 H 0.005464 -0.006546 0.000050 0.007153 11 H -0.001338 0.000272 -0.000211 0.000180 12 C 0.367084 0.686438 -0.023779 -0.035089 13 H 0.613490 -0.046717 -0.008363 0.006194 14 C -0.046717 5.006089 0.364653 0.368451 15 H -0.008363 0.364653 0.569671 -0.044177 16 H 0.006194 0.368451 -0.044177 0.577622 Mulliken charges: 1 1 C -0.307671 2 H 0.138266 3 H 0.144624 4 C -0.025652 5 H 0.121471 6 C -0.340615 7 H 0.137246 8 H 0.132331 9 C -0.307670 10 H 0.138266 11 H 0.144624 12 C -0.025653 13 H 0.121471 14 C -0.340616 15 H 0.137246 16 H 0.132331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024780 4 C 0.095818 6 C -0.071038 9 C -0.024779 12 C 0.095818 14 C -0.071039 Electronic spatial extent (au): = 754.8121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4398 Z= 0.0000 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4094 YY= -37.5927 ZZ= -35.8811 XY= 0.0000 XZ= -0.3420 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4483 YY= 0.3684 ZZ= 2.0800 XY= 0.0000 XZ= -0.3420 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.7117 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.9690 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.6377 YYZ= 0.0000 XYZ= 0.5239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.6411 YYYY= -247.0785 ZZZZ= -99.6408 XXXY= -0.0003 XXXZ= -5.0647 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.0649 ZZZY= -0.0001 XXYY= -142.0211 XXZZ= -125.5554 YYZZ= -59.4805 XXYZ= 0.0000 YYXZ= 3.9659 ZZXY= 0.0001 N-N= 2.166222648232D+02 E-N=-9.752747957850D+02 KE= 2.322193985790D+02 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\31-Oct-201 3\0\\# freq=modredundant b3lyp/6-31g(d) geom=connectivity opt=noeigen\ \chair higher level frequency\\0,1\C,-0.7279314528,-1.0421471121,0.261 2196997\H,-0.7266043818,-1.052565415,1.3593079166\H,-1.1997351222,-1.9 831552072,-0.0593869831\C,-1.5471835094,0.118665769,-0.2336549361\H,-1 .5980065485,0.2320349495,-1.3184915284\C,-2.1956871884,0.9908454632,0. 5381790762\H,-2.7777874835,1.8067781694,0.118004173\H,-2.1706580148,0. 9219692584,1.6241657\C,0.7292587002,-1.0412009621,-0.2613375535\H,0.72 7946533,-1.0515002515,-1.3594268643\H,1.2022465031,-1.9816495564,0.059 1663694\C,1.547048751,0.1205877194,0.2336661475\H,1.5977086452,0.23391 31237,1.318515046\C,2.1944783183,0.993654873,-0.5380692946\H,2.7755510 13,1.8102720709,-0.117801513\H,2.1695602376,0.9248561079,-1.6240634552 \\Version=ES64L-G09RevD.01\State=1-A\HF=-234.610685\RMSD=9.703e-09\RMS F=2.802e-05\Dipole=0.0001078,-0.1730267,-0.0000103\Quadrupole=-1.81791 51,0.2738662,1.5440489,-0.0013256,0.2693767,0.0001224\PG=C01 [X(C6H10) ]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 18 minutes 21.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 17:15:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------- chair higher level frequency ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7279314528,-1.0421471121,0.2612196997 H,0,-0.7266043818,-1.052565415,1.3593079166 H,0,-1.1997351222,-1.9831552072,-0.0593869831 C,0,-1.5471835094,0.118665769,-0.2336549361 H,0,-1.5980065485,0.2320349495,-1.3184915284 C,0,-2.1956871884,0.9908454632,0.5381790762 H,0,-2.7777874835,1.8067781694,0.118004173 H,0,-2.1706580148,0.9219692584,1.6241657 C,0,0.7292587002,-1.0412009621,-0.2613375535 H,0,0.727946533,-1.0515002515,-1.3594268643 H,0,1.2022465031,-1.9816495564,0.0591663694 C,0,1.547048751,0.1205877194,0.2336661475 H,0,1.5977086452,0.2339131237,1.318515046 C,0,2.1944783183,0.993654873,-0.5380692946 H,0,2.775551013,1.8102720709,-0.117801513 H,0,2.1695602376,0.9248561079,-1.6240634552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5045 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5481 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.333 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(6,14) 4.5202 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0981 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1004 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5045 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.333 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.4839 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6875 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.6583 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2985 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 107.8041 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 113.6448 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.6099 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 125.3992 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.9909 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.8654 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.6751 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 52.4141 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 116.4594 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 115.3208 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.4311 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 109.6584 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 107.8041 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 113.6448 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 106.4839 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.6875 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.2984 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 115.6098 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 125.3993 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.9909 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 52.4132 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 115.3205 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.4324 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.8654 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.6753 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 116.4593 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.885 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.1471 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -64.7175 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 115.2503 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 55.7445 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -124.2877 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 178.8521 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 63.3092 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -57.9913 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 63.3092 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -52.2337 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -173.5342 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -57.9913 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -173.5343 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 65.1652 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.5799 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.345 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 81.3861 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.387 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -179.6882 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) -98.6471 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) -68.604 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 179.5059 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) 51.9845 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 179.5059 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 67.6158 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -59.9056 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) 51.9851 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -59.905 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.5737 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 55.7431 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -124.2892 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 178.8838 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -1.1485 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -64.7188 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 115.2489 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) 81.3871 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -179.5797 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 0.3449 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) -98.6461 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 0.387 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -179.6883 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727931 -1.042147 0.261220 2 1 0 -0.726604 -1.052565 1.359308 3 1 0 -1.199735 -1.983155 -0.059387 4 6 0 -1.547184 0.118666 -0.233655 5 1 0 -1.598007 0.232035 -1.318492 6 6 0 -2.195687 0.990845 0.538179 7 1 0 -2.777787 1.806778 0.118004 8 1 0 -2.170658 0.921969 1.624166 9 6 0 0.729259 -1.041201 -0.261338 10 1 0 0.727947 -1.051500 -1.359427 11 1 0 1.202247 -1.981650 0.059166 12 6 0 1.547049 0.120588 0.233666 13 1 0 1.597709 0.233913 1.318515 14 6 0 2.194478 0.993655 -0.538069 15 1 0 2.775551 1.810272 -0.117802 16 1 0 2.169560 0.924856 -1.624063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098138 0.000000 3 H 1.100402 1.761404 0.000000 4 C 1.504514 2.140716 2.137461 0.000000 5 H 2.208180 3.095182 2.578959 1.091928 0.000000 6 C 2.522711 2.647260 3.192755 1.333035 2.092903 7 H 3.512662 3.731492 4.109174 2.118437 2.436231 8 H 2.792281 2.460534 3.495252 2.117903 3.076227 9 C 1.548054 2.178568 2.156172 2.555043 2.855673 10 H 2.178569 3.083381 2.504804 2.795151 2.656915 11 H 2.156172 2.504802 2.404906 3.472238 3.826194 12 C 2.555043 2.795149 3.472238 3.129324 3.508987 13 H 2.855662 2.656901 3.826186 3.508969 4.143236 14 C 3.650182 4.039775 4.539958 3.854647 3.946146 15 H 4.533690 4.758443 5.495125 4.643381 4.802134 16 H 3.977292 4.604180 4.717721 4.049366 3.842907 6 7 8 9 10 6 C 0.000000 7 H 1.086800 0.000000 8 H 1.088456 1.849328 0.000000 9 C 3.650171 4.533680 3.977270 0.000000 10 H 4.039767 4.758438 4.604163 1.098138 0.000000 11 H 4.539949 5.495118 4.717702 1.100402 1.761404 12 C 3.854627 4.643363 4.049326 1.504514 2.140716 13 H 3.946102 4.802093 3.842842 2.208179 3.095181 14 C 4.520163 5.080849 4.871839 2.522714 2.647263 15 H 5.080844 5.558344 5.318695 3.512665 3.731495 16 H 4.871861 5.318725 5.421116 2.792288 2.460542 11 12 13 14 15 11 H 0.000000 12 C 2.137461 0.000000 13 H 2.578966 1.091928 0.000000 14 C 3.192750 1.333037 2.092904 0.000000 15 H 4.109170 2.118438 2.436232 1.086800 0.000000 16 H 3.495244 2.117906 3.076229 1.088456 1.849327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760115 -1.056965 -0.146115 2 1 0 0.927697 -1.067319 -1.231342 3 1 0 1.177588 -1.997696 0.243277 4 6 0 1.492776 0.104333 0.468829 5 1 0 1.376074 0.217669 1.548571 6 6 0 2.251723 0.976966 -0.194114 7 1 0 2.761760 1.793239 0.310558 8 1 0 2.394060 0.908138 -1.271027 9 6 0 -0.760107 -1.056965 0.146108 10 1 0 -0.927691 -1.067329 1.231335 11 1 0 -1.177581 -1.997692 -0.243292 12 6 0 -1.492767 0.104339 -0.468826 13 1 0 -1.376046 0.217697 -1.548563 14 6 0 -2.251737 0.976953 0.194119 15 1 0 -2.761773 1.793230 -0.310549 16 1 0 -2.394098 0.908105 1.271027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8294045 2.0843866 1.7255353 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6222648232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.610684955 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0103 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 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 canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.39D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.65D-05 8.27D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-08 1.99D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.41D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 257 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76348 -0.70969 -0.62942 Alpha occ. eigenvalues -- -0.55321 -0.54878 -0.46609 -0.45439 -0.42906 Alpha occ. eigenvalues -- -0.42862 -0.39372 -0.36675 -0.35617 -0.33408 Alpha occ. eigenvalues -- -0.32993 -0.25129 -0.24810 Alpha virt. eigenvalues -- 0.02490 0.02685 0.11241 0.11329 0.12984 Alpha virt. eigenvalues -- 0.14318 0.15285 0.17503 0.17960 0.18986 Alpha virt. eigenvalues -- 0.19563 0.19985 0.23961 0.29288 0.31374 Alpha virt. eigenvalues -- 0.36531 0.38779 0.48955 0.49545 0.51479 Alpha virt. eigenvalues -- 0.53743 0.53890 0.58334 0.62161 0.63040 Alpha virt. eigenvalues -- 0.65133 0.66093 0.68130 0.68249 0.71037 Alpha virt. eigenvalues -- 0.75279 0.77520 0.80869 0.85483 0.85724 Alpha virt. eigenvalues -- 0.85972 0.87868 0.89506 0.91398 0.92697 Alpha virt. eigenvalues -- 0.93918 0.95242 0.98136 0.98429 1.10943 Alpha virt. eigenvalues -- 1.12597 1.16417 1.23971 1.33628 1.34236 Alpha virt. eigenvalues -- 1.38513 1.48463 1.49237 1.61351 1.62616 Alpha virt. eigenvalues -- 1.66832 1.71046 1.75800 1.86753 1.88730 Alpha virt. eigenvalues -- 1.89303 1.95124 1.98674 1.98685 2.02328 Alpha virt. eigenvalues -- 2.12195 2.16643 2.20074 2.22284 2.25633 Alpha virt. eigenvalues -- 2.32512 2.36230 2.44884 2.46326 2.50964 Alpha virt. eigenvalues -- 2.59529 2.60957 2.76743 2.80210 2.87490 Alpha virt. eigenvalues -- 2.89978 4.08542 4.14653 4.18872 4.35787 Alpha virt. eigenvalues -- 4.38769 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065618 0.367778 0.361417 0.398211 -0.059286 -0.032961 2 H 0.367778 0.598417 -0.034723 -0.039782 0.005464 -0.006546 3 H 0.361417 -0.034723 0.603617 -0.035543 -0.001339 0.000272 4 C 0.398211 -0.039782 -0.035543 4.751761 0.367084 0.686439 5 H -0.059286 0.005464 -0.001339 0.367084 0.613489 -0.046717 6 C -0.032961 -0.006546 0.000272 0.686439 -0.046717 5.006087 7 H 0.005052 0.000050 -0.000211 -0.023780 -0.008363 0.364653 8 H -0.012900 0.007153 0.000180 -0.035089 0.006194 0.368451 9 C 0.338158 -0.037277 -0.037177 -0.046656 -0.001773 -0.000611 10 H -0.037277 0.005249 -0.002617 -0.005624 0.004016 0.000156 11 H -0.037178 -0.002617 -0.003297 0.004960 -0.000054 -0.000106 12 C -0.046656 -0.005624 0.004960 0.002738 -0.000461 0.001424 13 H -0.001773 0.004016 -0.000054 -0.000461 0.000039 0.000217 14 C -0.000611 0.000156 -0.000106 0.001424 0.000217 -0.000159 15 H -0.000135 0.000004 0.000003 -0.000024 0.000001 0.000010 16 H 0.000212 0.000015 -0.000007 -0.000007 0.000016 0.000006 7 8 9 10 11 12 1 C 0.005052 -0.012900 0.338158 -0.037277 -0.037178 -0.046656 2 H 0.000050 0.007153 -0.037277 0.005249 -0.002617 -0.005624 3 H -0.000211 0.000180 -0.037177 -0.002617 -0.003297 0.004960 4 C -0.023780 -0.035089 -0.046656 -0.005624 0.004960 0.002738 5 H -0.008363 0.006194 -0.001773 0.004016 -0.000054 -0.000461 6 C 0.364653 0.368451 -0.000611 0.000156 -0.000106 0.001424 7 H 0.569671 -0.044177 -0.000135 0.000004 0.000003 -0.000024 8 H -0.044177 0.577622 0.000212 0.000015 -0.000007 -0.000007 9 C -0.000135 0.000212 5.065619 0.367778 0.361417 0.398211 10 H 0.000004 0.000015 0.367778 0.598416 -0.034723 -0.039781 11 H 0.000003 -0.000007 0.361417 -0.034723 0.603617 -0.035543 12 C -0.000024 -0.000007 0.398211 -0.039781 -0.035543 4.751762 13 H 0.000001 0.000016 -0.059286 0.005464 -0.001338 0.367084 14 C 0.000010 0.000006 -0.032961 -0.006546 0.000272 0.686438 15 H 0.000000 0.000000 0.005052 0.000050 -0.000211 -0.023779 16 H 0.000000 0.000000 -0.012900 0.007153 0.000180 -0.035089 13 14 15 16 1 C -0.001773 -0.000611 -0.000135 0.000212 2 H 0.004016 0.000156 0.000004 0.000015 3 H -0.000054 -0.000106 0.000003 -0.000007 4 C -0.000461 0.001424 -0.000024 -0.000007 5 H 0.000039 0.000217 0.000001 0.000016 6 C 0.000217 -0.000159 0.000010 0.000006 7 H 0.000001 0.000010 0.000000 0.000000 8 H 0.000016 0.000006 0.000000 0.000000 9 C -0.059286 -0.032961 0.005052 -0.012900 10 H 0.005464 -0.006546 0.000050 0.007153 11 H -0.001338 0.000272 -0.000211 0.000180 12 C 0.367084 0.686438 -0.023779 -0.035089 13 H 0.613489 -0.046717 -0.008363 0.006194 14 C -0.046717 5.006089 0.364653 0.368451 15 H -0.008363 0.364653 0.569671 -0.044177 16 H 0.006194 0.368451 -0.044177 0.577622 Mulliken charges: 1 1 C -0.307670 2 H 0.138266 3 H 0.144624 4 C -0.025653 5 H 0.121471 6 C -0.340615 7 H 0.137246 8 H 0.132331 9 C -0.307670 10 H 0.138266 11 H 0.144625 12 C -0.025653 13 H 0.121471 14 C -0.340616 15 H 0.137246 16 H 0.132331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024780 4 C 0.095818 6 C -0.071038 9 C -0.024779 12 C 0.095818 14 C -0.071039 APT charges: 1 1 C 0.129588 2 H -0.041141 3 H -0.067339 4 C 0.048809 5 H -0.010940 6 C -0.093399 7 H 0.017702 8 H 0.016720 9 C 0.129588 10 H -0.041141 11 H -0.067339 12 C 0.048809 13 H -0.010940 14 C -0.093399 15 H 0.017702 16 H 0.016720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021108 4 C 0.037869 6 C -0.058977 9 C 0.021108 12 C 0.037869 14 C -0.058977 Electronic spatial extent (au): = 754.8121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4398 Z= 0.0000 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4094 YY= -37.5927 ZZ= -35.8811 XY= 0.0000 XZ= -0.3420 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4483 YY= 0.3684 ZZ= 2.0800 XY= 0.0000 XZ= -0.3420 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.7117 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.9691 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.6377 YYZ= 0.0000 XYZ= 0.5239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.6409 YYYY= -247.0785 ZZZZ= -99.6408 XXXY= -0.0003 XXXZ= -5.0647 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.0649 ZZZY= -0.0001 XXYY= -142.0210 XXZZ= -125.5554 YYZZ= -59.4805 XXYZ= 0.0000 YYXZ= 3.9659 ZZXY= 0.0001 N-N= 2.166222648232D+02 E-N=-9.752748048867D+02 KE= 2.322194014981D+02 Exact polarizability: 62.600 0.000 63.739 -7.780 0.000 57.979 Approx polarizability: 78.071 0.000 92.245 -15.896 0.000 87.427 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.3528 -14.6266 -11.5337 0.0006 0.0008 0.0009 Low frequencies --- 63.3097 97.1475 103.5644 Diagonal vibrational polarizability: 3.3710164 1.9547054 0.7050552 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.3007 97.1454 103.5410 Red. masses -- 2.6865 2.1973 2.0215 Frc consts -- 0.0063 0.0122 0.0128 IR Inten -- 0.0210 0.0323 0.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.02 0.06 -0.03 -0.02 0.07 -0.10 2 1 0.02 0.00 0.02 0.00 0.07 -0.03 -0.15 0.22 -0.12 3 1 -0.01 0.07 0.06 0.05 0.10 -0.02 0.00 -0.01 -0.29 4 6 0.01 0.07 -0.03 -0.12 0.12 -0.02 0.12 -0.07 0.00 5 1 -0.16 0.24 -0.06 -0.37 0.28 -0.07 0.28 -0.27 0.04 6 6 0.23 -0.12 -0.03 0.13 -0.03 0.05 0.09 0.01 0.07 7 1 0.24 -0.11 -0.06 0.07 -0.01 0.07 0.20 -0.12 0.16 8 1 0.41 -0.29 0.01 0.39 -0.19 0.10 -0.06 0.21 0.04 9 6 0.00 0.05 -0.01 -0.02 -0.06 -0.03 0.02 0.07 0.10 10 1 -0.02 0.00 -0.02 0.00 -0.07 -0.03 0.15 0.22 0.12 11 1 0.01 0.07 -0.06 0.05 -0.10 -0.02 0.00 -0.01 0.29 12 6 -0.01 0.07 0.03 -0.12 -0.12 -0.02 -0.12 -0.07 0.00 13 1 0.16 0.24 0.06 -0.37 -0.28 -0.07 -0.28 -0.27 -0.04 14 6 -0.23 -0.12 0.03 0.13 0.03 0.05 -0.09 0.01 -0.07 15 1 -0.24 -0.11 0.06 0.07 0.01 0.07 -0.20 -0.12 -0.16 16 1 -0.41 -0.29 -0.01 0.39 0.19 0.10 0.06 0.21 -0.04 4 5 6 A A A Frequencies -- 261.4503 344.2217 422.2136 Red. masses -- 2.1238 1.7079 2.1046 Frc consts -- 0.0855 0.1192 0.2210 IR Inten -- 0.1207 1.9607 0.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.14 -0.07 0.13 0.01 -0.04 0.10 -0.04 2 1 0.21 -0.07 0.16 -0.17 0.33 -0.01 -0.10 0.37 -0.05 3 1 -0.10 0.03 0.27 0.07 0.10 -0.21 0.02 0.02 -0.29 4 6 0.13 0.00 0.10 0.02 0.06 0.06 -0.07 0.01 0.12 5 1 0.37 -0.04 0.13 0.27 -0.05 0.09 -0.07 0.02 0.11 6 6 0.01 -0.02 -0.06 0.03 -0.02 -0.04 -0.08 -0.11 -0.03 7 1 0.17 -0.04 -0.19 0.30 -0.14 -0.12 0.05 -0.07 -0.23 8 1 -0.26 -0.03 -0.10 -0.24 0.02 -0.08 -0.21 -0.31 -0.03 9 6 -0.03 0.03 -0.14 -0.07 -0.13 0.01 0.04 0.10 0.04 10 1 -0.21 -0.07 -0.16 -0.17 -0.33 -0.01 0.10 0.37 0.05 11 1 0.10 0.03 -0.27 0.07 -0.10 -0.21 -0.02 0.02 0.29 12 6 -0.13 0.00 -0.10 0.02 -0.06 0.06 0.07 0.01 -0.12 13 1 -0.37 -0.04 -0.13 0.27 0.05 0.09 0.07 0.02 -0.11 14 6 -0.01 -0.02 0.06 0.03 0.02 -0.04 0.08 -0.11 0.03 15 1 -0.17 -0.04 0.19 0.30 0.14 -0.12 -0.05 -0.07 0.23 16 1 0.26 -0.03 0.10 -0.24 -0.02 -0.08 0.21 -0.31 0.03 7 8 9 A A A Frequencies -- 437.6787 623.2775 662.2721 Red. masses -- 1.9882 1.4758 1.3959 Frc consts -- 0.2244 0.3378 0.3607 IR Inten -- 0.0654 5.9360 9.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.05 0.04 -0.01 -0.01 0.07 0.00 -0.04 2 1 -0.15 -0.23 0.04 0.00 0.13 -0.02 0.29 -0.22 0.00 3 1 -0.11 0.06 0.22 -0.05 -0.11 -0.16 0.05 0.12 0.26 4 6 0.02 0.02 -0.11 0.12 -0.05 0.04 -0.09 0.04 0.00 5 1 0.19 -0.10 -0.08 -0.16 0.18 -0.01 0.08 -0.18 0.04 6 6 0.08 0.09 0.03 0.00 0.03 -0.01 -0.01 -0.04 0.01 7 1 0.17 -0.10 0.26 -0.37 0.33 -0.13 0.30 -0.24 0.02 8 1 0.06 0.39 0.01 0.24 -0.21 0.04 -0.27 0.06 -0.02 9 6 -0.11 0.01 0.05 -0.04 -0.01 0.01 0.07 0.00 -0.04 10 1 -0.15 0.23 0.04 0.00 0.13 0.02 0.29 0.22 0.00 11 1 -0.11 -0.06 0.22 0.05 -0.11 0.16 0.05 -0.12 0.26 12 6 0.02 -0.02 -0.11 -0.12 -0.05 -0.04 -0.09 -0.04 0.00 13 1 0.19 0.10 -0.08 0.16 0.18 0.01 0.08 0.18 0.04 14 6 0.08 -0.09 0.03 0.00 0.03 0.01 -0.01 0.04 0.01 15 1 0.17 0.10 0.26 0.37 0.33 0.13 0.30 0.24 0.02 16 1 0.06 -0.39 0.01 -0.24 -0.21 -0.04 -0.27 -0.06 -0.02 10 11 12 A A A Frequencies -- 833.6684 878.0694 936.4657 Red. masses -- 2.2820 1.7666 1.3436 Frc consts -- 0.9344 0.8025 0.6942 IR Inten -- 0.0796 1.1050 51.9305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.17 0.02 0.09 0.00 0.10 0.00 -0.02 0.00 2 1 0.01 -0.16 0.04 -0.19 0.25 0.05 -0.01 0.00 0.00 3 1 -0.39 0.15 0.31 0.31 -0.02 -0.20 -0.02 -0.03 -0.02 4 6 0.01 -0.10 -0.06 -0.07 -0.03 -0.08 0.03 -0.01 0.01 5 1 -0.10 -0.06 -0.08 0.05 0.00 -0.07 -0.01 0.01 0.00 6 6 -0.05 -0.06 0.00 -0.04 -0.06 -0.02 -0.09 0.08 -0.01 7 1 -0.28 -0.02 0.16 -0.05 -0.25 0.30 0.42 -0.28 0.05 8 1 0.13 0.03 0.02 0.11 0.22 -0.02 0.37 -0.29 0.07 9 6 0.09 0.17 -0.02 0.09 0.00 0.10 0.00 0.02 0.00 10 1 -0.01 -0.16 -0.04 -0.19 -0.25 0.05 -0.01 0.00 0.00 11 1 0.39 0.15 -0.31 0.31 0.02 -0.20 -0.02 0.03 -0.02 12 6 -0.01 -0.10 0.06 -0.07 0.03 -0.08 0.03 0.01 0.01 13 1 0.10 -0.06 0.08 0.05 0.00 -0.07 -0.01 -0.01 0.00 14 6 0.05 -0.06 0.00 -0.04 0.06 -0.02 -0.09 -0.08 -0.01 15 1 0.28 -0.02 -0.16 -0.05 0.25 0.30 0.42 0.28 0.05 16 1 -0.13 0.03 -0.02 0.11 -0.22 -0.02 0.37 0.29 0.07 13 14 15 A A A Frequencies -- 937.9008 949.2592 992.5317 Red. masses -- 1.3531 1.2885 1.8902 Frc consts -- 0.7013 0.6841 1.0971 IR Inten -- 21.3978 3.7811 1.0428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.09 0.02 -0.17 0.01 2 1 0.00 -0.03 -0.01 -0.01 0.32 0.09 -0.26 0.06 -0.04 3 1 0.01 0.02 0.02 0.05 -0.10 -0.20 -0.01 -0.30 -0.29 4 6 -0.03 0.02 0.00 -0.02 0.00 -0.01 -0.04 0.07 0.01 5 1 0.00 -0.04 0.01 0.16 0.23 -0.01 -0.11 0.06 0.01 6 6 0.10 -0.07 0.02 -0.01 -0.04 -0.05 0.05 0.04 0.02 7 1 -0.38 0.31 -0.10 -0.18 -0.13 0.28 0.28 0.02 -0.17 8 1 -0.41 0.25 -0.06 0.15 0.31 -0.04 -0.29 0.04 -0.03 9 6 0.00 0.00 0.01 0.01 -0.01 -0.09 0.02 0.17 0.01 10 1 0.00 -0.03 0.01 0.01 0.32 -0.09 -0.26 -0.06 -0.04 11 1 -0.01 0.02 -0.02 -0.05 -0.10 0.20 -0.01 0.30 -0.29 12 6 0.03 0.02 0.00 0.02 0.00 0.01 -0.04 -0.07 0.01 13 1 0.00 -0.04 -0.01 -0.16 0.23 0.01 -0.11 -0.06 0.01 14 6 -0.10 -0.07 -0.02 0.01 -0.04 0.05 0.05 -0.04 0.02 15 1 0.38 0.31 0.10 0.18 -0.13 -0.28 0.28 -0.02 -0.17 16 1 0.41 0.25 0.06 -0.15 0.31 0.04 -0.29 -0.04 -0.03 16 17 18 A A A Frequencies -- 1032.4561 1032.4733 1043.1157 Red. masses -- 1.1243 1.4312 1.7059 Frc consts -- 0.7061 0.8989 1.0936 IR Inten -- 9.1776 5.3299 0.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.11 0.04 -0.02 0.15 0.05 -0.04 2 1 0.17 0.04 0.02 0.16 0.04 -0.02 0.28 0.03 -0.02 3 1 -0.10 -0.03 0.00 0.20 0.11 0.06 0.19 0.10 0.04 4 6 0.05 -0.03 0.03 -0.05 0.02 -0.02 0.03 -0.05 -0.01 5 1 -0.33 0.41 -0.06 0.38 -0.33 0.06 -0.39 0.20 -0.09 6 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 -0.01 7 1 0.11 -0.18 0.13 -0.22 0.06 0.05 0.09 -0.19 0.12 8 1 -0.16 0.28 -0.06 0.26 -0.15 0.04 -0.20 0.20 -0.04 9 6 -0.01 -0.01 -0.01 -0.11 0.04 0.02 -0.15 0.05 0.04 10 1 0.17 -0.04 0.02 -0.16 0.04 0.01 -0.28 0.03 0.02 11 1 -0.11 0.03 0.00 -0.19 0.11 -0.06 -0.19 0.10 -0.04 12 6 0.05 0.03 0.03 0.05 0.02 0.02 -0.03 -0.05 0.01 13 1 -0.34 -0.41 -0.06 -0.37 -0.33 -0.06 0.39 0.20 0.09 14 6 -0.01 0.01 -0.02 0.02 -0.03 0.01 0.03 -0.03 0.01 15 1 0.11 0.18 0.13 0.22 0.06 -0.05 -0.09 -0.19 -0.12 16 1 -0.16 -0.28 -0.06 -0.26 -0.15 -0.04 0.20 0.20 0.04 19 20 21 A A A Frequencies -- 1061.7058 1203.5954 1252.3534 Red. masses -- 1.3224 2.1084 1.1752 Frc consts -- 0.8782 1.7996 1.0860 IR Inten -- 12.3935 0.0344 0.0073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.03 -0.15 -0.07 0.00 0.02 2 1 0.26 0.11 0.01 0.00 -0.36 -0.14 -0.18 -0.07 0.00 3 1 -0.24 -0.17 -0.06 -0.13 0.03 0.12 0.58 0.32 0.11 4 6 -0.03 0.06 0.06 0.02 0.07 0.13 0.04 -0.02 0.01 5 1 0.40 0.13 0.10 0.18 0.26 0.13 -0.03 0.04 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.04 -0.05 -0.01 -0.01 0.00 7 1 -0.14 -0.05 0.16 -0.13 -0.13 0.21 -0.07 0.01 0.03 8 1 0.24 0.15 -0.02 0.17 0.21 -0.04 0.02 -0.03 0.01 9 6 -0.01 0.06 -0.03 0.02 -0.03 0.15 0.07 0.00 -0.02 10 1 0.26 -0.11 0.01 0.00 -0.36 0.14 0.18 -0.07 0.00 11 1 -0.24 0.17 -0.06 0.13 0.03 -0.12 -0.58 0.32 -0.11 12 6 -0.03 -0.06 0.06 -0.02 0.07 -0.13 -0.04 -0.02 -0.01 13 1 0.40 -0.13 0.10 -0.18 0.26 -0.13 0.03 0.04 0.00 14 6 0.00 0.02 -0.04 0.02 -0.04 0.05 0.01 -0.01 0.00 15 1 -0.14 0.05 0.16 0.13 -0.13 -0.21 0.07 0.01 -0.03 16 1 0.24 -0.15 -0.02 -0.17 0.21 0.04 -0.02 -0.03 -0.01 22 23 24 A A A Frequencies -- 1259.8845 1335.2825 1335.5392 Red. masses -- 1.3933 1.2074 1.2624 Frc consts -- 1.3030 1.2683 1.3267 IR Inten -- 2.5608 3.0069 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 0.02 0.02 0.02 0.00 0.00 -0.03 2 1 0.48 0.37 0.13 0.02 0.08 0.03 0.07 0.00 -0.01 3 1 -0.13 -0.09 -0.05 -0.19 -0.09 0.00 -0.01 0.02 0.02 4 6 -0.03 -0.05 -0.09 -0.01 0.01 0.05 0.00 -0.01 -0.06 5 1 0.01 -0.04 -0.08 -0.35 -0.48 0.06 0.37 0.49 -0.08 6 6 0.02 0.03 0.04 0.02 0.02 -0.07 -0.02 -0.01 0.08 7 1 0.10 0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 0.01 8 1 -0.09 -0.12 0.03 0.16 0.21 -0.07 -0.19 -0.24 0.07 9 6 -0.02 -0.01 0.06 0.02 -0.02 0.02 0.00 0.00 0.03 10 1 0.48 -0.37 0.13 0.02 -0.08 0.03 -0.07 0.00 0.01 11 1 -0.13 0.09 -0.05 -0.19 0.09 0.00 0.01 0.02 -0.02 12 6 -0.03 0.05 -0.09 -0.01 -0.01 0.05 0.00 -0.01 0.06 13 1 0.01 0.04 -0.08 -0.35 0.48 0.06 -0.37 0.49 0.08 14 6 0.02 -0.03 0.04 0.02 -0.02 -0.07 0.02 -0.01 -0.08 15 1 0.10 -0.10 -0.15 0.01 0.00 -0.02 0.00 0.01 0.00 16 1 -0.09 0.12 0.03 0.16 -0.21 -0.07 0.18 -0.24 -0.07 25 26 27 A A A Frequencies -- 1365.5593 1380.9123 1473.1847 Red. masses -- 1.3132 1.3714 1.1704 Frc consts -- 1.4428 1.5408 1.4965 IR Inten -- 1.2706 6.7640 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.05 0.08 0.08 0.02 0.03 0.00 -0.01 2 1 0.63 0.18 0.06 -0.22 -0.08 -0.03 -0.20 0.11 -0.03 3 1 0.07 0.07 0.01 -0.56 -0.22 -0.02 -0.02 0.07 0.19 4 6 -0.01 -0.03 0.01 0.00 0.02 -0.04 -0.04 -0.06 0.01 5 1 0.00 -0.02 0.01 0.06 0.06 -0.05 0.09 0.15 0.01 6 6 0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 7 1 0.05 0.08 -0.13 -0.03 -0.05 0.10 0.18 0.14 -0.39 8 1 0.09 0.08 -0.01 -0.13 -0.15 0.02 0.23 0.33 0.02 9 6 0.10 -0.02 0.05 0.08 -0.08 0.02 -0.03 0.00 0.01 10 1 -0.63 0.18 -0.06 -0.22 0.08 -0.03 0.20 0.11 0.03 11 1 -0.07 0.07 -0.01 -0.56 0.22 -0.02 0.02 0.07 -0.19 12 6 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.04 -0.06 -0.01 13 1 0.00 -0.02 -0.01 0.06 -0.06 -0.05 -0.09 0.15 -0.01 14 6 -0.01 0.02 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 15 1 -0.05 0.08 0.13 -0.03 0.05 0.10 -0.18 0.14 0.39 16 1 -0.09 0.08 0.01 -0.13 0.15 0.02 -0.23 0.33 -0.02 28 29 30 A A A Frequencies -- 1478.0803 1505.0168 1515.5728 Red. masses -- 1.2007 1.0988 1.1242 Frc consts -- 1.5455 1.4664 1.5214 IR Inten -- 1.6282 10.4539 0.1580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.02 -0.05 -0.03 0.00 -0.06 -0.04 2 1 0.14 -0.01 0.03 -0.19 0.46 -0.06 -0.11 0.46 -0.05 3 1 0.09 -0.02 -0.10 -0.08 0.13 0.46 -0.12 0.10 0.44 4 6 0.05 0.06 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 5 1 -0.11 -0.17 0.00 -0.02 0.00 -0.01 -0.05 -0.04 0.00 6 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.19 -0.15 0.42 -0.03 -0.03 0.07 -0.06 -0.05 0.15 8 1 -0.24 -0.34 -0.02 -0.05 -0.06 0.00 -0.09 -0.11 -0.02 9 6 -0.03 0.02 0.01 0.02 0.05 -0.03 0.00 -0.06 0.04 10 1 0.14 0.01 0.03 -0.19 -0.46 -0.06 0.11 0.46 0.05 11 1 0.09 0.02 -0.10 -0.08 -0.13 0.46 0.12 0.10 -0.44 12 6 0.05 -0.06 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 13 1 -0.11 0.17 0.00 -0.02 0.00 -0.01 0.05 -0.04 0.00 14 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.19 0.15 0.42 -0.03 0.03 0.07 0.06 -0.05 -0.15 16 1 -0.24 0.34 -0.02 -0.05 0.06 0.00 0.09 -0.11 0.02 31 32 33 A A A Frequencies -- 1734.6114 1734.6408 3014.0607 Red. masses -- 4.5260 4.4790 1.0639 Frc consts -- 8.0236 7.9406 5.6946 IR Inten -- 7.1159 6.7532 14.9125 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.03 -0.04 0.01 0.02 -0.04 0.00 2 1 -0.06 -0.10 -0.01 0.10 0.09 0.03 -0.04 -0.01 0.28 3 1 0.06 0.05 0.00 -0.05 -0.06 -0.05 -0.24 0.55 -0.24 4 6 -0.15 -0.19 0.09 0.19 0.24 -0.12 0.00 0.00 0.00 5 1 0.12 0.20 0.11 -0.15 -0.25 -0.14 0.00 0.00 0.00 6 6 0.14 0.16 -0.11 -0.17 -0.19 0.13 0.00 0.00 0.00 7 1 -0.02 0.05 0.28 0.02 -0.06 -0.35 0.00 0.00 0.00 8 1 -0.15 -0.24 -0.15 0.19 0.30 0.18 0.00 0.00 -0.01 9 6 -0.03 0.05 0.01 -0.03 0.03 0.01 0.02 0.04 0.00 10 1 0.08 -0.12 0.01 0.09 -0.07 0.02 -0.04 0.01 0.28 11 1 -0.07 0.06 -0.01 -0.04 0.05 -0.04 -0.24 -0.55 -0.24 12 6 0.19 -0.24 -0.12 0.15 -0.19 -0.09 0.00 0.00 0.00 13 1 -0.15 0.24 -0.14 -0.12 0.20 -0.11 0.00 0.00 0.00 14 6 -0.17 0.19 0.14 -0.13 0.16 0.11 0.00 0.00 0.00 15 1 0.03 0.06 -0.35 0.02 0.05 -0.28 0.00 0.00 0.00 16 1 0.18 -0.30 0.18 0.15 -0.24 0.15 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 3025.3746 3058.5864 3073.6092 Red. masses -- 1.0630 1.0993 1.0976 Frc consts -- 5.7327 6.0593 6.1093 IR Inten -- 62.1438 5.5743 36.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 2 1 -0.05 -0.01 0.34 -0.09 0.01 0.61 -0.10 0.00 0.64 3 1 -0.23 0.52 -0.23 0.13 -0.29 0.11 0.10 -0.23 0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.01 0.01 -0.01 -0.05 0.01 -0.01 -0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 -0.02 -0.04 0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 10 1 0.05 -0.01 -0.34 0.09 0.01 -0.61 -0.10 0.00 0.64 11 1 0.23 0.52 0.23 -0.13 -0.29 -0.11 0.10 0.23 0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.01 0.01 -0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3134.1494 3135.5639 3155.5340 Red. masses -- 1.0834 1.0840 1.0658 Frc consts -- 6.2701 6.2793 6.2527 IR Inten -- 0.1014 52.5660 8.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.04 -0.02 0.00 0.09 0.00 0.00 0.00 3 1 0.01 -0.03 0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 4 6 0.01 0.00 -0.06 0.01 0.00 -0.06 0.01 0.00 -0.02 5 1 -0.07 0.07 0.67 -0.07 0.07 0.67 -0.02 0.01 0.15 6 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.03 0.03 7 1 -0.08 -0.12 -0.08 -0.07 -0.12 -0.08 0.19 0.31 0.20 8 1 -0.01 0.01 0.09 -0.01 0.01 0.08 0.07 -0.04 -0.55 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.04 -0.02 0.00 0.09 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 0.01 0.00 12 6 -0.01 0.00 0.06 0.01 0.00 -0.06 0.01 0.00 -0.02 13 1 0.07 0.07 -0.67 -0.07 -0.07 0.67 -0.02 -0.01 0.15 14 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 0.03 15 1 0.08 -0.12 0.08 -0.07 0.12 -0.08 0.19 -0.31 0.20 16 1 0.01 0.01 -0.09 -0.01 -0.01 0.08 0.07 0.04 -0.55 40 41 42 A A A Frequencies -- 3155.8223 3233.4958 3233.7196 Red. masses -- 1.0663 1.1155 1.1155 Frc consts -- 6.2570 6.8718 6.8728 IR Inten -- 4.1194 10.2558 32.6371 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.02 -0.02 -0.16 0.01 -0.01 -0.07 -0.01 0.01 0.08 6 6 0.03 0.03 -0.03 0.02 0.04 0.06 -0.02 -0.04 -0.06 7 1 -0.19 -0.30 -0.20 -0.26 -0.42 -0.26 0.26 0.42 0.26 8 1 -0.07 0.04 0.55 0.06 -0.02 -0.42 -0.06 0.02 0.42 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.02 -0.02 0.16 -0.01 -0.01 0.07 -0.01 -0.01 0.08 14 6 -0.03 0.03 0.03 -0.02 0.04 -0.06 -0.02 0.04 -0.06 15 1 0.19 -0.30 0.20 0.26 -0.42 0.26 0.26 -0.42 0.25 16 1 0.07 0.04 -0.55 -0.06 -0.02 0.42 -0.06 -0.02 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.59272 865.838041045.90221 X 0.99996 0.00000 -0.00876 Y 0.00000 1.00000 0.00000 Z 0.00876 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27977 0.10003 0.08281 Rotational constants (GHZ): 5.82940 2.08439 1.72554 Zero-point vibrational energy 373874.3 (Joules/Mol) 89.35809 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.08 139.77 148.97 376.17 495.26 (Kelvin) 607.47 629.72 896.76 952.86 1199.46 1263.34 1347.36 1349.43 1365.77 1428.03 1485.47 1485.50 1500.81 1527.56 1731.70 1801.85 1812.69 1921.17 1921.54 1964.73 1986.82 2119.58 2126.63 2165.38 2180.57 2495.72 2495.76 4336.56 4352.83 4400.62 4422.23 4509.34 4511.37 4540.10 4540.52 4652.27 4652.60 Zero-point correction= 0.142401 (Hartree/Particle) Thermal correction to Energy= 0.149719 Thermal correction to Enthalpy= 0.150663 Thermal correction to Gibbs Free Energy= 0.110662 Sum of electronic and zero-point Energies= -234.468284 Sum of electronic and thermal Energies= -234.460966 Sum of electronic and thermal Enthalpies= -234.460022 Sum of electronic and thermal Free Energies= -234.500022 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.950 25.455 84.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.130 Vibrational 92.173 19.493 17.930 Vibration 1 0.597 1.972 4.352 Vibration 2 0.603 1.951 3.511 Vibration 3 0.605 1.946 3.387 Vibration 4 0.669 1.743 1.652 Vibration 5 0.723 1.587 1.193 Vibration 6 0.785 1.422 0.884 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.125573D-50 -50.901104 -117.204124 Total V=0 0.396968D+15 14.598755 33.614877 Vib (Bot) 0.226669D-63 -63.644607 -146.547124 Vib (Bot) 1 0.326096D+01 0.513346 1.182023 Vib (Bot) 2 0.211373D+01 0.325050 0.748456 Vib (Bot) 3 0.198071D+01 0.296821 0.683457 Vib (Bot) 4 0.742370D+00 -0.129380 -0.297907 Vib (Bot) 5 0.537989D+00 -0.269227 -0.619917 Vib (Bot) 6 0.415174D+00 -0.381770 -0.879059 Vib (Bot) 7 0.395701D+00 -0.402632 -0.927095 Vib (V=0) 0.716560D+02 1.855252 4.271877 Vib (V=0) 1 0.379907D+01 0.579678 1.334757 Vib (V=0) 2 0.267207D+01 0.426847 0.982852 Vib (V=0) 3 0.254285D+01 0.405320 0.933284 Vib (V=0) 4 0.139505D+01 0.144590 0.332930 Vib (V=0) 5 0.123446D+01 0.091477 0.210634 Vib (V=0) 6 0.114990D+01 0.060660 0.139674 Vib (V=0) 7 0.113764D+01 0.056003 0.128952 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189542D+06 5.277706 12.152366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079326 0.000001153 0.000027984 2 1 0.000004216 0.000003970 -0.000001021 3 1 0.000004539 0.000000974 -0.000002549 4 6 0.000059441 -0.000026931 -0.000023265 5 1 -0.000007734 -0.000005652 -0.000003401 6 6 -0.000057914 0.000027535 0.000047968 7 1 0.000019071 -0.000001545 -0.000015268 8 1 0.000002823 0.000000514 0.000004471 9 6 0.000079525 0.000001369 -0.000028113 10 1 -0.000004257 0.000003917 0.000001007 11 1 -0.000004531 0.000000966 0.000002554 12 6 -0.000058550 -0.000025745 0.000022188 13 1 0.000007833 -0.000005570 0.000003323 14 6 0.000057144 0.000026358 -0.000046886 15 1 -0.000019169 -0.000001661 0.000015401 16 1 -0.000003111 0.000000348 -0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079525 RMS 0.000028042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052767 RMS 0.000010854 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00068 0.00155 0.00170 0.00752 0.01110 Eigenvalues --- 0.01362 0.02052 0.02162 0.02243 0.02424 Eigenvalues --- 0.02677 0.03170 0.04383 0.04546 0.05694 Eigenvalues --- 0.05807 0.06325 0.06400 0.07616 0.07976 Eigenvalues --- 0.08605 0.08652 0.10905 0.11649 0.12773 Eigenvalues --- 0.12898 0.18985 0.24118 0.29146 0.29185 Eigenvalues --- 0.32500 0.32577 0.33501 0.33611 0.34853 Eigenvalues --- 0.34924 0.35736 0.35775 0.36324 0.36331 Eigenvalues --- 0.58280 0.61916 Angle between quadratic step and forces= 65.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024580 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 R2 2.07946 0.00000 0.00000 -0.00001 -0.00001 2.07944 R3 2.84312 -0.00002 0.00000 -0.00008 -0.00008 2.84304 R4 2.92540 0.00005 0.00000 0.00031 0.00031 2.92570 R5 2.06344 0.00000 0.00000 0.00001 0.00001 2.06346 R6 2.51907 0.00005 0.00000 0.00010 0.00010 2.51917 R7 2.05375 -0.00001 0.00000 -0.00002 -0.00002 2.05374 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 8.54187 0.00001 0.00000 0.00091 0.00091 8.54278 R10 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07517 R11 2.07946 0.00000 0.00000 -0.00001 -0.00001 2.07944 R12 2.84312 -0.00002 0.00000 -0.00008 -0.00008 2.84304 R13 2.06344 0.00000 0.00000 0.00001 0.00001 2.06346 R14 2.51907 0.00004 0.00000 0.00009 0.00009 2.51917 R15 2.05375 -0.00001 0.00000 -0.00002 -0.00002 2.05374 R16 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 A1 1.85849 0.00000 0.00000 0.00010 0.00010 1.85860 A2 1.91441 0.00001 0.00000 0.00008 0.00008 1.91449 A3 1.91390 0.00000 0.00000 -0.00004 -0.00004 1.91385 A4 1.90762 0.00000 0.00000 0.00008 0.00008 1.90770 A5 1.88154 0.00000 0.00000 -0.00004 -0.00004 1.88149 A6 1.98348 -0.00001 0.00000 -0.00017 -0.00017 1.98331 A7 2.01777 0.00000 0.00000 -0.00005 -0.00005 2.01772 A8 2.18863 -0.00001 0.00000 0.00014 0.00014 2.18876 A9 2.07678 0.00000 0.00000 -0.00009 -0.00009 2.07670 A10 2.12695 -0.00001 0.00000 -0.00024 -0.00024 2.12671 A11 2.12363 0.00000 0.00000 0.00009 0.00009 2.12372 A12 0.91480 0.00000 0.00000 -0.00025 -0.00025 0.91455 A13 2.03260 0.00001 0.00000 0.00015 0.00015 2.03275 A14 2.01273 -0.00002 0.00000 -0.00046 -0.00046 2.01226 A15 1.78776 0.00000 0.00000 0.00029 0.00029 1.78805 A16 1.91390 0.00000 0.00000 -0.00005 -0.00005 1.91385 A17 1.88154 0.00000 0.00000 -0.00004 -0.00004 1.88149 A18 1.98348 -0.00001 0.00000 -0.00017 -0.00017 1.98331 A19 1.85849 0.00000 0.00000 0.00010 0.00010 1.85860 A20 1.91441 0.00001 0.00000 0.00008 0.00008 1.91449 A21 1.90762 0.00000 0.00000 0.00008 0.00008 1.90770 A22 2.01777 0.00000 0.00000 -0.00005 -0.00005 2.01772 A23 2.18863 -0.00001 0.00000 0.00013 0.00013 2.18876 A24 2.07678 0.00000 0.00000 -0.00008 -0.00008 2.07670 A25 0.91478 0.00000 0.00000 -0.00023 -0.00023 0.91455 A26 2.01272 -0.00002 0.00000 -0.00046 -0.00046 2.01226 A27 1.78778 0.00000 0.00000 0.00026 0.00026 1.78805 A28 2.12695 -0.00001 0.00000 -0.00024 -0.00024 2.12671 A29 2.12363 0.00000 0.00000 0.00009 0.00009 2.12372 A30 2.03260 0.00001 0.00000 0.00015 0.00015 2.03275 D1 3.12213 0.00000 0.00000 -0.00036 -0.00036 3.12177 D2 -0.02002 -0.00001 0.00000 -0.00061 -0.00061 -0.02063 D3 -1.12953 0.00001 0.00000 -0.00014 -0.00014 -1.12968 D4 2.01150 0.00000 0.00000 -0.00039 -0.00039 2.01110 D5 0.97292 0.00001 0.00000 -0.00025 -0.00025 0.97268 D6 -2.16923 0.00000 0.00000 -0.00050 -0.00050 -2.16973 D7 3.12156 0.00000 0.00000 0.00013 0.00013 3.12169 D8 1.10495 0.00000 0.00000 0.00006 0.00006 1.10501 D9 -1.01214 0.00000 0.00000 0.00009 0.00009 -1.01205 D10 1.10495 0.00000 0.00000 0.00006 0.00006 1.10501 D11 -0.91165 0.00000 0.00000 -0.00002 -0.00002 -0.91167 D12 -3.02874 0.00000 0.00000 0.00001 0.00001 -3.02873 D13 -1.01214 0.00000 0.00000 0.00009 0.00009 -1.01205 D14 -3.02874 0.00000 0.00000 0.00001 0.00001 -3.02873 D15 1.13735 0.00000 0.00000 0.00004 0.00004 1.13739 D16 -3.13426 -0.00001 0.00000 -0.00025 -0.00025 -3.13451 D17 0.00602 0.00001 0.00000 0.00019 0.00019 0.00621 D18 1.42045 0.00001 0.00000 0.00034 0.00034 1.42080 D19 0.00675 -0.00001 0.00000 -0.00051 -0.00051 0.00624 D20 -3.13615 0.00000 0.00000 -0.00007 -0.00007 -3.13622 D21 -1.72172 0.00001 0.00000 0.00008 0.00008 -1.72163 D22 -1.19737 0.00001 0.00000 0.00025 0.00025 -1.19711 D23 3.13297 0.00001 0.00000 0.00031 0.00031 3.13328 D24 0.90730 0.00000 0.00000 0.00021 0.00021 0.90751 D25 3.13297 0.00001 0.00000 0.00031 0.00031 3.13328 D26 1.18012 0.00000 0.00000 0.00037 0.00037 1.18049 D27 -1.04555 0.00000 0.00000 0.00027 0.00027 -1.04528 D28 0.90731 0.00000 0.00000 0.00020 0.00020 0.90751 D29 -1.04554 0.00000 0.00000 0.00026 0.00026 -1.04528 D30 3.01198 0.00000 0.00000 0.00016 0.00016 3.01214 D31 0.97290 0.00001 0.00000 -0.00022 -0.00022 0.97268 D32 -2.16926 0.00000 0.00000 -0.00047 -0.00047 -2.16973 D33 3.12211 0.00000 0.00000 -0.00034 -0.00034 3.12177 D34 -0.02004 -0.00001 0.00000 -0.00059 -0.00059 -0.02063 D35 -1.12956 0.00001 0.00000 -0.00012 -0.00012 -1.12968 D36 2.01147 0.00000 0.00000 -0.00037 -0.00037 2.01110 D37 1.42047 0.00001 0.00000 0.00032 0.00032 1.42080 D38 -3.13426 -0.00001 0.00000 -0.00026 -0.00026 -3.13451 D39 0.00602 0.00001 0.00000 0.00019 0.00019 0.00621 D40 -1.72170 0.00001 0.00000 0.00007 0.00007 -1.72163 D41 0.00675 -0.00001 0.00000 -0.00051 -0.00051 0.00624 D42 -3.13615 0.00000 0.00000 -0.00007 -0.00007 -3.13622 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-5.051083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5045 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5481 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.333 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,14) 4.5202 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0981 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5045 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R14 R(12,14) 1.333 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.4839 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6875 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.6583 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2985 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.8041 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.6448 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.6099 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.3992 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9909 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8654 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.6751 -DE/DX = 0.0 ! ! A12 A(4,6,14) 52.4141 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.4594 -DE/DX = 0.0 ! ! A14 A(7,6,14) 115.3208 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.4311 -DE/DX = 0.0 ! ! A16 A(1,9,10) 109.6584 -DE/DX = 0.0 ! ! A17 A(1,9,11) 107.8041 -DE/DX = 0.0 ! ! A18 A(1,9,12) 113.6448 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.4839 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.6875 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.2984 -DE/DX = 0.0 ! ! A22 A(9,12,13) 115.6098 -DE/DX = 0.0 ! ! A23 A(9,12,14) 125.3993 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.9909 -DE/DX = 0.0 ! ! A25 A(6,14,12) 52.4132 -DE/DX = 0.0 ! ! A26 A(6,14,15) 115.3205 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.4324 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.8654 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.6753 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.4593 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.885 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.1471 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -64.7175 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 115.2503 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 55.7445 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -124.2877 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.8521 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 63.3092 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -57.9913 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 63.3092 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -52.2337 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -173.5342 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -57.9913 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -173.5343 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 65.1652 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.5799 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.345 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 81.3861 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.387 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -179.6882 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) -98.6471 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) -68.604 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 179.5059 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) 51.9845 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 179.5059 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 67.6158 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -59.9056 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) 51.9851 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -59.905 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.5737 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 55.7431 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -124.2892 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 178.8838 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -1.1485 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -64.7188 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 115.2489 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) 81.3871 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -179.5797 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 0.3449 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) -98.6461 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 0.387 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 17:16:17 2013.