Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379122/Gau-26540.inp" -scrdir="/scratch/webmo-13362/379122/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26541. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=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; 1/14=-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; 1/14=-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; ------------------------ C4H9(+1) tertiary cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46585 B2 1.46617 B3 1.11667 B4 1.10266 B5 1.13107 B6 1.4664 B7 1.09316 B8 1.11245 B9 1.10996 B10 1.09093 B11 1.09971 B12 1.11041 A1 120.06736 A2 111.42371 A3 114.13607 A4 105.33939 A5 119.92719 A6 114.58178 A7 108.64773 A8 108.53622 A9 114.47653 A10 110.94961 A11 105.75411 D1 -140.10136 D2 -10.95192 D3 108.00889 D4 179.38591 D5 178.50398 D6 -57.11806 D7 54.52605 D8 -169.18354 D9 -41.32119 D10 70.83987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4659 estimate D2E/DX2 ! ! R2 R(1,11) 1.0909 estimate D2E/DX2 ! ! R3 R(1,12) 1.0997 estimate D2E/DX2 ! ! R4 R(1,13) 1.1104 estimate D2E/DX2 ! ! R5 R(2,3) 1.4662 estimate D2E/DX2 ! ! R6 R(2,7) 1.4664 estimate D2E/DX2 ! ! R7 R(3,4) 1.1167 estimate D2E/DX2 ! ! R8 R(3,5) 1.1027 estimate D2E/DX2 ! ! R9 R(3,6) 1.1311 estimate D2E/DX2 ! ! R10 R(7,8) 1.0932 estimate D2E/DX2 ! ! R11 R(7,9) 1.1125 estimate D2E/DX2 ! ! R12 R(7,10) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,11) 114.4765 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.9496 estimate D2E/DX2 ! ! A3 A(2,1,13) 105.7541 estimate D2E/DX2 ! ! A4 A(11,1,12) 111.9343 estimate D2E/DX2 ! ! A5 A(11,1,13) 108.9758 estimate D2E/DX2 ! ! A6 A(12,1,13) 104.0026 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0674 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.9272 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0026 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.4237 estimate D2E/DX2 ! ! A11 A(2,3,5) 114.1361 estimate D2E/DX2 ! ! A12 A(2,3,6) 105.3394 estimate D2E/DX2 ! ! A13 A(4,3,5) 112.767 estimate D2E/DX2 ! ! A14 A(4,3,6) 103.7728 estimate D2E/DX2 ! ! A15 A(5,3,6) 108.5401 estimate D2E/DX2 ! ! A16 A(2,7,8) 114.5818 estimate D2E/DX2 ! ! A17 A(2,7,9) 108.6477 estimate D2E/DX2 ! ! A18 A(2,7,10) 108.5362 estimate D2E/DX2 ! ! A19 A(8,7,9) 110.7019 estimate D2E/DX2 ! ! A20 A(8,7,10) 110.4635 estimate D2E/DX2 ! ! A21 A(9,7,10) 103.2793 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -169.1835 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 10.2024 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -41.3212 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 138.0647 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 70.8399 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -109.7742 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -140.1014 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -10.9519 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 108.0089 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 40.5132 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 169.6626 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -71.3766 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 178.504 estimate D2E/DX2 ! ! D14 D(1,2,7,9) -57.1181 estimate D2E/DX2 ! ! D15 D(1,2,7,10) 54.526 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -2.1097 estimate D2E/DX2 ! ! D17 D(3,2,7,9) 122.2683 estimate D2E/DX2 ! ! D18 D(3,2,7,10) -126.0876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.465854 3 6 0 1.268879 0.000000 2.200432 4 1 0 1.222312 -0.666776 3.094966 5 1 0 2.154067 -0.191176 1.571334 6 1 0 1.358868 1.037337 2.642191 7 6 0 -1.270794 0.013621 2.197437 8 1 0 -1.169409 -0.013420 3.285545 9 1 0 -1.855046 0.905118 1.878948 10 1 0 -1.890446 -0.836821 1.844185 11 1 0 -0.975246 0.186328 -0.451993 12 1 0 0.771311 0.678119 -0.393199 13 1 0 0.350757 -1.009499 -0.301487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465854 0.000000 3 C 2.540070 1.466172 0.000000 4 H 3.393737 2.143045 1.116669 0.000000 5 H 2.673134 2.165105 1.102665 1.848192 0.000000 6 H 3.147025 2.075177 1.131069 1.768517 1.813373 7 C 2.538471 1.466396 2.539711 2.735704 3.487638 8 H 3.487478 2.163094 2.668876 2.486669 3.743743 9 H 2.791215 2.105013 3.268256 3.663289 4.167670 10 H 2.770392 2.101711 3.287631 3.358963 4.104801 11 H 1.090927 2.159621 3.479393 4.258869 3.745526 12 H 1.099714 2.123875 2.726599 3.765559 2.554815 13 H 1.110411 2.065336 2.849848 3.523203 2.725626 6 7 8 9 10 6 H 0.000000 7 C 2.856733 0.000000 8 H 2.812504 1.093155 0.000000 9 H 3.305944 1.112454 1.814477 0.000000 10 H 3.835013 1.109958 1.809807 1.742645 0.000000 11 H 3.968159 2.671453 3.747905 2.593066 2.675231 12 H 3.112532 3.364988 4.216370 3.480220 3.792872 13 H 3.724388 3.149734 4.021179 3.644945 3.107526 11 12 13 11 H 0.000000 12 H 1.815427 0.000000 13 H 1.791910 1.741646 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 -0.453272 1.393327 0.011530 2 6 0 0.001452 -0.000113 -0.005186 3 6 0 1.435602 -0.304762 -0.012966 4 1 0 1.666766 -1.162226 -0.689921 5 1 0 2.081374 0.569966 -0.196540 6 1 0 1.661396 -0.708179 1.019308 7 6 0 -0.979657 -1.089939 -0.000506 8 1 0 -0.545814 -2.092544 -0.039905 9 1 0 -1.631127 -0.978227 0.894290 10 1 0 -1.680949 -0.937026 -0.847155 11 1 0 -1.520040 1.518398 0.202542 12 1 0 0.160106 1.998932 0.694450 13 1 0 -0.216465 1.799825 -0.994301 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2360536 8.2152975 4.4475344 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.5906326286 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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=5684669. 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) = -157.553535432 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0110 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51899 -10.40963 -10.40568 -10.40497 -1.06591 Alpha occ. eigenvalues -- -0.92938 -0.92788 -0.75946 -0.67887 -0.67848 Alpha occ. eigenvalues -- -0.67319 -0.60528 -0.60374 -0.59280 -0.58617 Alpha occ. eigenvalues -- -0.58531 Alpha virt. eigenvalues -- -0.32176 -0.10735 -0.06057 -0.05482 -0.05230 Alpha virt. eigenvalues -- -0.04759 -0.03282 -0.03080 -0.01756 0.00850 Alpha virt. eigenvalues -- 0.01009 0.09212 0.09877 0.29379 0.29730 Alpha virt. eigenvalues -- 0.32104 0.32278 0.38439 0.39897 0.46390 Alpha virt. eigenvalues -- 0.49149 0.50162 0.51725 0.54894 0.55422 Alpha virt. eigenvalues -- 0.63275 0.64521 0.65612 0.67191 0.70836 Alpha virt. eigenvalues -- 0.73146 0.73314 0.73402 0.76055 0.76833 Alpha virt. eigenvalues -- 0.98998 1.14471 1.15580 1.18017 1.18540 Alpha virt. eigenvalues -- 1.51642 1.60489 1.61035 1.67687 1.76229 Alpha virt. eigenvalues -- 1.79171 1.80049 1.88330 1.89930 1.99575 Alpha virt. eigenvalues -- 2.02241 2.11206 2.12496 2.15015 2.16167 Alpha virt. eigenvalues -- 2.32335 2.54653 2.55123 3.85334 4.03269 Alpha virt. eigenvalues -- 4.03695 4.21078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198850 0.385795 -0.055352 0.002942 -0.003284 0.000343 2 C 0.385795 4.734891 0.385870 -0.024236 -0.033295 -0.014782 3 C -0.055352 0.385870 5.206289 0.357847 0.374638 0.337075 4 H 0.002942 -0.024236 0.357847 0.438295 -0.018103 -0.014627 5 H -0.003284 -0.033295 0.374638 -0.018103 0.448049 -0.016266 6 H 0.000343 -0.014782 0.337075 -0.014627 -0.016266 0.437351 7 C -0.056652 0.386780 -0.055561 -0.003733 0.004020 -0.002184 8 H 0.004124 -0.031873 -0.003828 0.002464 0.000065 0.000568 9 H -0.003681 -0.019931 0.002057 0.000239 -0.000091 -0.000723 10 H -0.002629 -0.020192 0.002072 -0.000321 -0.000168 0.000205 11 H 0.376801 -0.032781 0.004025 -0.000094 0.000075 -0.000199 12 H 0.359839 -0.024429 -0.002986 0.000160 0.001842 -0.000443 13 H 0.340797 -0.014969 -0.003008 -0.000441 0.000694 0.000314 7 8 9 10 11 12 1 C -0.056652 0.004124 -0.003681 -0.002629 0.376801 0.359839 2 C 0.386780 -0.031873 -0.019931 -0.020192 -0.032781 -0.024429 3 C -0.055561 -0.003828 0.002057 0.002072 0.004025 -0.002986 4 H -0.003733 0.002464 0.000239 -0.000321 -0.000094 0.000160 5 H 0.004020 0.000065 -0.000091 -0.000168 0.000075 0.001842 6 H -0.002184 0.000568 -0.000723 0.000205 -0.000199 -0.000443 7 C 5.200713 0.376385 0.349330 0.349966 -0.003355 0.002817 8 H 0.376385 0.448812 -0.017935 -0.017955 0.000068 -0.000118 9 H 0.349330 -0.017935 0.437100 -0.014453 0.001460 -0.000384 10 H 0.349966 -0.017955 -0.014453 0.434848 0.001115 0.000173 11 H -0.003355 0.000068 0.001460 0.001115 0.447421 -0.018772 12 H 0.002817 -0.000118 -0.000384 0.000173 -0.018772 0.435587 13 H 0.000791 -0.000146 0.000329 -0.000672 -0.017025 -0.014649 13 1 C 0.340797 2 C -0.014969 3 C -0.003008 4 H -0.000441 5 H 0.000694 6 H 0.000314 7 C 0.000791 8 H -0.000146 9 H 0.000329 10 H -0.000672 11 H -0.017025 12 H -0.014649 13 H 0.436290 Mulliken charges: 1 1 C -0.547891 2 C 0.323153 3 C -0.549136 4 H 0.259609 5 H 0.241824 6 H 0.273368 7 C -0.549316 8 H 0.239371 9 H 0.266684 10 H 0.268013 11 H 0.241262 12 H 0.261363 13 H 0.271695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226429 2 C 0.323153 3 C 0.225665 7 C 0.224752 Electronic spatial extent (au): = 325.6966 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0057 Y= 0.0227 Z= 0.0372 Tot= 0.0439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3149 YY= -17.5507 ZZ= -22.5746 XY= 0.0030 XZ= 0.3578 YZ= -0.3268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8318 YY= 1.5960 ZZ= -3.4278 XY= 0.0030 XZ= 0.3578 YZ= -0.3268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6240 YYY= 2.5270 ZZZ= 0.2448 XYY= -0.6402 XXY= -2.5766 XXZ= 0.7507 XZZ= -0.1697 YZZ= 0.1405 YYZ= -0.7742 XYZ= 0.0845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.9841 YYYY= -164.9893 ZZZZ= -38.3289 XXXY= 0.4148 XXXZ= -0.2250 YYYX= -0.2805 YYYZ= 1.1252 ZZZX= 1.9307 ZZZY= -2.3516 XXYY= -54.8974 XXZZ= -32.5955 YYZZ= -33.5548 XXYZ= 0.2044 YYXZ= -0.3351 ZZXY= -0.0567 N-N= 1.265906326286D+02 E-N=-6.088925217116D+02 KE= 1.558327643819D+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 0.001493080 -0.001876077 0.000110599 2 6 0.000276376 0.001447513 0.002115398 3 6 0.003996456 0.003163787 0.007790923 4 1 0.001412610 0.006426265 -0.009595536 5 1 -0.005318692 0.001145311 0.005456318 6 1 -0.000612125 -0.011177491 -0.005051095 7 6 -0.004639515 0.001185030 -0.001674552 8 1 -0.000484328 0.000041118 -0.001965107 9 1 0.002900902 -0.004318215 0.001858510 10 1 0.001919145 0.002728628 0.001590607 11 1 0.000176176 0.000058925 -0.000235947 12 1 -0.000504435 -0.000255087 -0.000222626 13 1 -0.000615650 0.001430292 -0.000177492 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177491 RMS 0.003656999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012273057 RMS 0.002812067 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01210 0.01213 0.01214 0.01218 0.06877 Eigenvalues --- 0.06915 0.06996 0.08028 0.08153 0.08201 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24999 Eigenvalues --- 0.24999 0.30467 0.31904 0.32342 0.32556 Eigenvalues --- 0.32604 0.33389 0.33714 0.34451 0.34706 Eigenvalues --- 0.36175 0.36202 0.36241 RFO step: Lambda=-1.30788892D-03 EMin= 1.21046377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960414 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00005087 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77006 0.00053 0.00000 0.00145 0.00145 2.77151 R2 2.06155 -0.00005 0.00000 -0.00015 -0.00015 2.06140 R3 2.07816 -0.00043 0.00000 -0.00126 -0.00126 2.07690 R4 2.09837 -0.00145 0.00000 -0.00444 -0.00444 2.09394 R5 2.77066 -0.00115 0.00000 -0.00317 -0.00317 2.76749 R6 2.77109 0.00016 0.00000 0.00045 0.00045 2.77154 R7 2.11020 -0.01158 0.00000 -0.03615 -0.03615 2.07405 R8 2.08373 -0.00758 0.00000 -0.02262 -0.02262 2.06111 R9 2.13741 -0.01227 0.00000 -0.04011 -0.04011 2.09730 R10 2.06576 -0.00200 0.00000 -0.00580 -0.00580 2.05997 R11 2.10223 -0.00552 0.00000 -0.01699 -0.01699 2.08524 R12 2.09752 -0.00366 0.00000 -0.01119 -0.01119 2.08632 A1 1.99799 0.00008 0.00000 0.00009 0.00009 1.99808 A2 1.93644 0.00039 0.00000 0.00220 0.00219 1.93863 A3 1.84576 0.00083 0.00000 0.00573 0.00572 1.85148 A4 1.95362 -0.00047 0.00000 -0.00381 -0.00381 1.94981 A5 1.90199 -0.00047 0.00000 -0.00261 -0.00261 1.89938 A6 1.81519 -0.00036 0.00000 -0.00129 -0.00130 1.81389 A7 2.09557 -0.00089 0.00000 -0.00350 -0.00352 2.09205 A8 2.09312 0.00011 0.00000 0.00048 0.00046 2.09359 A9 2.09444 0.00078 0.00000 0.00313 0.00311 2.09755 A10 1.94471 0.00052 0.00000 0.00311 0.00310 1.94781 A11 1.99205 0.00154 0.00000 0.00882 0.00881 2.00086 A12 1.83852 0.00004 0.00000 0.00099 0.00098 1.83950 A13 1.96816 -0.00150 0.00000 -0.01048 -0.01049 1.95767 A14 1.81118 0.00007 0.00000 0.00206 0.00205 1.81323 A15 1.89438 -0.00076 0.00000 -0.00466 -0.00467 1.88972 A16 1.99983 0.00021 0.00000 0.00080 0.00080 2.00063 A17 1.89626 0.00012 0.00000 0.00084 0.00084 1.89710 A18 1.89431 0.00043 0.00000 0.00302 0.00302 1.89733 A19 1.93211 -0.00031 0.00000 -0.00258 -0.00258 1.92953 A20 1.92795 -0.00044 0.00000 -0.00306 -0.00306 1.92490 A21 1.80256 -0.00001 0.00000 0.00113 0.00113 1.80369 D1 -2.95281 0.00002 0.00000 -0.00352 -0.00350 -2.95631 D2 0.17806 0.00020 0.00000 0.00906 0.00905 0.18711 D3 -0.72119 -0.00021 0.00000 -0.00679 -0.00679 -0.72798 D4 2.40968 -0.00004 0.00000 0.00578 0.00576 2.41545 D5 1.23639 -0.00001 0.00000 -0.00426 -0.00424 1.23214 D6 -1.91592 0.00016 0.00000 0.00831 0.00830 -1.90762 D7 -2.44523 0.00035 0.00000 0.01306 0.01306 -2.43217 D8 -0.19115 0.00005 0.00000 0.00885 0.00885 -0.18230 D9 1.88511 0.00001 0.00000 0.00872 0.00872 1.89383 D10 0.70709 0.00018 0.00000 0.00050 0.00050 0.70759 D11 2.96117 -0.00012 0.00000 -0.00371 -0.00371 2.95746 D12 -1.24576 -0.00016 0.00000 -0.00384 -0.00384 -1.24959 D13 3.11548 -0.00005 0.00000 -0.00557 -0.00558 3.10990 D14 -0.99690 -0.00022 0.00000 -0.00772 -0.00773 -1.00463 D15 0.95166 0.00004 0.00000 -0.00448 -0.00449 0.94716 D16 -0.03682 0.00011 0.00000 0.00696 0.00697 -0.02985 D17 2.13398 -0.00006 0.00000 0.00480 0.00482 2.13880 D18 -2.20064 0.00021 0.00000 0.00804 0.00805 -2.19259 Item Value Threshold Converged? Maximum Force 0.012273 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.036061 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-6.572902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002339 -0.000717 0.001893 2 6 0 -0.000723 0.006242 1.468492 3 6 0 1.267728 0.002041 2.200443 4 1 0 1.226729 -0.658308 3.076144 5 1 0 2.147760 -0.185927 1.584145 6 1 0 1.359305 1.018255 2.637108 7 6 0 -1.272975 0.015055 2.198093 8 1 0 -1.174442 -0.011618 3.283391 9 1 0 -1.855012 0.898176 1.883513 10 1 0 -1.887548 -0.832888 1.848540 11 1 0 -0.971376 0.185910 -0.453078 12 1 0 0.772852 0.675118 -0.394922 13 1 0 0.350615 -1.008507 -0.299550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466619 0.000000 3 C 2.536698 1.464492 0.000000 4 H 3.373807 2.129039 1.097540 0.000000 5 H 2.672200 2.160158 1.090692 1.815903 0.000000 6 H 3.134329 2.059007 1.109844 1.738158 1.783380 7 C 2.539679 1.466636 2.540738 2.733662 3.481200 8 H 3.486138 2.161433 2.671546 2.495352 3.735618 9 H 2.792535 2.099089 3.264201 3.652689 4.157773 10 H 2.770250 2.099687 3.282790 3.352046 4.095384 11 H 1.090848 2.160296 3.476862 4.242615 3.744002 12 H 1.099047 2.125588 2.726509 3.745975 2.558998 13 H 1.108064 2.068605 2.848205 3.505071 2.730325 6 7 8 9 10 6 H 0.000000 7 C 2.850972 0.000000 8 H 2.810372 1.090088 0.000000 9 H 3.303658 1.103463 1.802930 0.000000 10 H 3.819768 1.104036 1.800500 1.731722 0.000000 11 H 3.959056 2.673735 3.747192 2.597650 2.678575 12 H 3.107229 3.368207 4.218239 3.485210 3.792747 13 H 3.707989 3.149912 4.019584 3.642251 3.107171 11 12 13 11 H 0.000000 12 H 1.812468 0.000000 13 H 1.788258 1.738382 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.215939 1.448106 0.010432 2 6 0 0.000514 -0.002565 -0.000331 3 6 0 1.149607 -0.910402 -0.012821 4 1 0 0.983669 -1.763018 -0.683721 5 1 0 2.110017 -0.425862 -0.192944 6 1 0 1.174766 -1.367780 0.998082 7 6 0 -1.363998 -0.540270 -0.000890 8 1 0 -1.423609 -1.628001 -0.040631 9 1 0 -1.896270 -0.155236 0.885713 10 1 0 -1.919622 -0.095337 -0.844816 11 1 0 -0.682034 2.037049 0.202117 12 1 0 1.034317 1.721081 0.691349 13 1 0 0.606394 1.707895 -0.993490 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2619893 8.2253980 4.4518380 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8588279421 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973540 -0.000125 0.000017 0.228517 Ang= -26.42 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=5684669. 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) = -157.554196865 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000050167 -0.000013220 0.000309001 2 6 0.000048910 -0.001243234 -0.000225959 3 6 -0.000425544 0.001404355 0.000660406 4 1 0.000040702 -0.000511683 -0.000001306 5 1 0.000224880 -0.000209140 -0.000305270 6 1 0.000183244 -0.000107904 -0.000103967 7 6 -0.000325423 0.000446075 -0.000552866 8 1 0.000057664 0.000003819 0.000207195 9 1 0.000065465 0.000053307 0.000117334 10 1 0.000249385 -0.000083997 0.000039568 11 1 -0.000053678 0.000094417 -0.000146726 12 1 -0.000035060 0.000080696 -0.000085146 13 1 -0.000080711 0.000086509 0.000087737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404355 RMS 0.000379346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393552 RMS 0.000159443 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.61D-04 DEPred=-6.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 5.0454D-01 2.1435D-01 Trust test= 1.01D+00 RLast= 7.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01210 0.01212 0.01217 0.01230 0.06789 Eigenvalues --- 0.06906 0.06989 0.07992 0.08111 0.08147 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16145 0.24975 Eigenvalues --- 0.25017 0.30073 0.32165 0.32272 0.32546 Eigenvalues --- 0.32585 0.33702 0.33863 0.34580 0.34755 Eigenvalues --- 0.36179 0.36220 0.36317 RFO step: Lambda=-1.64486963D-05 EMin= 1.21033584D-02 Quartic linear search produced a step of -0.01478. Iteration 1 RMS(Cart)= 0.00254027 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77151 -0.00017 -0.00002 -0.00041 -0.00043 2.77108 R2 2.06140 0.00013 0.00000 0.00036 0.00036 2.06177 R3 2.07690 0.00006 0.00002 0.00013 0.00015 2.07704 R4 2.09394 -0.00013 0.00007 -0.00053 -0.00046 2.09347 R5 2.76749 0.00014 0.00005 0.00030 0.00035 2.76784 R6 2.77154 -0.00013 -0.00001 -0.00035 -0.00035 2.77119 R7 2.07405 0.00031 0.00053 -0.00010 0.00043 2.07448 R8 2.06111 0.00039 0.00033 0.00051 0.00084 2.06195 R9 2.09730 -0.00013 0.00059 -0.00158 -0.00099 2.09631 R10 2.05997 0.00021 0.00009 0.00045 0.00053 2.06050 R11 2.08524 -0.00003 0.00025 -0.00057 -0.00032 2.08492 R12 2.08632 -0.00009 0.00017 -0.00059 -0.00043 2.08590 A1 1.99808 0.00011 0.00000 0.00061 0.00060 1.99868 A2 1.93863 0.00007 -0.00003 0.00046 0.00043 1.93906 A3 1.85148 -0.00009 -0.00008 -0.00024 -0.00032 1.85116 A4 1.94981 -0.00015 0.00006 -0.00120 -0.00114 1.94866 A5 1.89938 0.00000 0.00004 -0.00007 -0.00003 1.89935 A6 1.81389 0.00005 0.00002 0.00046 0.00048 1.81437 A7 2.09205 0.00011 0.00005 0.00035 0.00038 2.09243 A8 2.09359 -0.00020 -0.00001 -0.00075 -0.00077 2.09281 A9 2.09755 0.00008 -0.00005 0.00042 0.00036 2.09791 A10 1.94781 -0.00012 -0.00005 -0.00106 -0.00111 1.94670 A11 2.00086 -0.00031 -0.00013 -0.00246 -0.00259 1.99827 A12 1.83950 0.00039 -0.00001 0.00355 0.00353 1.84304 A13 1.95767 -0.00003 0.00015 -0.00223 -0.00209 1.95558 A14 1.81323 0.00018 -0.00003 0.00295 0.00292 1.81614 A15 1.88972 -0.00002 0.00007 0.00031 0.00038 1.89010 A16 2.00063 -0.00007 -0.00001 -0.00071 -0.00072 1.99991 A17 1.89710 0.00009 -0.00001 0.00092 0.00091 1.89801 A18 1.89733 -0.00024 -0.00004 -0.00143 -0.00148 1.89586 A19 1.92953 -0.00003 0.00004 -0.00027 -0.00023 1.92930 A20 1.92490 0.00007 0.00005 -0.00025 -0.00021 1.92469 A21 1.80369 0.00020 -0.00002 0.00202 0.00200 1.80569 D1 -2.95631 0.00010 0.00005 0.00703 0.00708 -2.94924 D2 0.18711 -0.00004 -0.00013 -0.00368 -0.00381 0.18330 D3 -0.72798 0.00006 0.00010 0.00628 0.00638 -0.72160 D4 2.41545 -0.00008 -0.00009 -0.00442 -0.00451 2.41094 D5 1.23214 0.00010 0.00006 0.00691 0.00697 1.23912 D6 -1.90762 -0.00004 -0.00012 -0.00379 -0.00391 -1.91153 D7 -2.43217 0.00024 -0.00019 0.00204 0.00185 -2.43032 D8 -0.18230 -0.00019 -0.00013 -0.00422 -0.00435 -0.18665 D9 1.89383 -0.00013 -0.00013 -0.00283 -0.00296 1.89087 D10 0.70759 0.00038 -0.00001 0.01277 0.01276 0.72035 D11 2.95746 -0.00005 0.00005 0.00651 0.00657 2.96402 D12 -1.24959 0.00001 0.00006 0.00790 0.00796 -1.24164 D13 3.10990 0.00004 0.00008 0.00572 0.00580 3.11570 D14 -1.00463 0.00002 0.00011 0.00557 0.00569 -0.99894 D15 0.94716 0.00019 0.00007 0.00768 0.00774 0.95491 D16 -0.02985 -0.00010 -0.00010 -0.00502 -0.00512 -0.03497 D17 2.13880 -0.00012 -0.00007 -0.00517 -0.00524 2.13356 D18 -2.19259 0.00004 -0.00012 -0.00306 -0.00318 -2.19577 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.008310 0.001800 NO RMS Displacement 0.002542 0.001200 NO Predicted change in Energy=-8.513975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002256 -0.001609 0.002508 2 6 0 -0.000806 0.001844 1.468892 3 6 0 1.267549 0.003234 2.201389 4 1 0 1.229509 -0.661283 3.074352 5 1 0 2.147184 -0.182716 1.583128 6 1 0 1.357994 1.018446 2.639293 7 6 0 -1.273417 0.015407 2.197418 8 1 0 -1.174944 -0.008642 3.283065 9 1 0 -1.853855 0.898650 1.880834 10 1 0 -1.887490 -0.833533 1.850124 11 1 0 -0.971115 0.187350 -0.452698 12 1 0 0.773104 0.674643 -0.393158 13 1 0 0.349284 -1.008960 -0.300935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466391 0.000000 3 C 2.536940 1.464677 0.000000 4 H 3.373061 2.128594 1.097768 0.000000 5 H 2.670557 2.158929 1.091138 1.815187 0.000000 6 H 3.135470 2.061469 1.109322 1.739906 1.783563 7 C 2.538752 1.466449 2.540998 2.737071 3.480965 8 H 3.485384 2.161003 2.671317 2.500178 3.735856 9 H 2.789933 2.099463 3.263079 3.655818 4.155273 10 H 2.770726 2.098278 3.282962 3.353220 4.095540 11 H 1.091041 2.160653 3.477024 4.242995 3.742369 12 H 1.099125 2.125753 2.725241 3.743879 2.555165 13 H 1.107818 2.067989 2.851205 3.505458 2.732181 6 7 8 9 10 6 H 0.000000 7 C 2.850555 0.000000 8 H 2.808047 1.090369 0.000000 9 H 3.302361 1.103291 1.802873 0.000000 10 H 3.819134 1.103811 1.800413 1.732781 0.000000 11 H 3.959278 2.672839 3.746450 2.594330 2.680473 12 H 3.107419 3.366589 4.216205 3.481685 3.792845 13 H 3.711174 3.150279 4.021065 3.640455 3.108214 11 12 13 11 H 0.000000 12 H 1.811988 0.000000 13 H 1.788196 1.738576 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.097291 1.460459 0.010880 2 6 0 0.000749 -0.002673 -0.004165 3 6 0 1.219824 -0.814508 -0.011618 4 1 0 1.126952 -1.674849 -0.687106 5 1 0 2.137292 -0.251302 -0.189480 6 1 0 1.281036 -1.270014 0.998017 7 6 0 -1.315732 -0.648689 -0.000192 8 1 0 -1.286642 -1.738018 -0.037903 9 1 0 -1.875793 -0.306867 0.886793 10 1 0 -1.905468 -0.252306 -0.844875 11 1 0 -0.845292 1.974390 0.205262 12 1 0 0.891039 1.797640 0.692311 13 1 0 0.464082 1.753796 -0.992454 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2630786 8.2252436 4.4525462 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8630318437 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999172 -0.000119 0.000012 -0.040676 Ang= -4.66 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554187506 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.000005509 -0.000238539 0.000097572 2 6 -0.000048850 0.000775113 -0.000198563 3 6 0.000039323 0.000218364 0.000139194 4 1 0.000000759 -0.000267572 0.000093558 5 1 0.000100714 -0.000115956 -0.000096690 6 1 -0.000038396 -0.000023051 -0.000009636 7 6 -0.000098303 -0.000152477 -0.000017403 8 1 0.000043184 -0.000031286 0.000025142 9 1 0.000043123 0.000039845 -0.000015170 10 1 -0.000049233 -0.000097722 0.000036839 11 1 -0.000021074 -0.000045975 0.000010911 12 1 0.000020704 -0.000003099 0.000065385 13 1 0.000002541 -0.000057645 -0.000131139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775113 RMS 0.000158087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235255 RMS 0.000080276 Search for a local minimum. Step number 3 out of a maximum of 61 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 1 2 3 DE= 9.36D-06 DEPred=-8.51D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.70D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.01102 0.01211 0.01218 0.02148 0.05364 Eigenvalues --- 0.06904 0.07007 0.07811 0.08102 0.08124 Eigenvalues --- 0.15639 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.17122 0.24944 Eigenvalues --- 0.25154 0.29704 0.32139 0.32356 0.32584 Eigenvalues --- 0.32812 0.33616 0.33724 0.34452 0.34690 Eigenvalues --- 0.36085 0.36219 0.36386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08579599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80633 0.19367 Iteration 1 RMS(Cart)= 0.00182870 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77108 -0.00004 0.00008 -0.00029 -0.00020 2.77088 R2 2.06177 0.00001 -0.00007 0.00018 0.00011 2.06188 R3 2.07704 -0.00001 -0.00003 0.00004 0.00001 2.07705 R4 2.09347 0.00009 0.00009 0.00001 0.00010 2.09357 R5 2.76784 0.00015 -0.00007 0.00049 0.00042 2.76826 R6 2.77119 0.00007 0.00007 -0.00001 0.00005 2.77124 R7 2.07448 0.00024 -0.00008 0.00075 0.00067 2.07515 R8 2.06195 0.00016 -0.00016 0.00074 0.00057 2.06253 R9 2.09631 -0.00003 0.00019 -0.00055 -0.00036 2.09595 R10 2.06050 0.00003 -0.00010 0.00031 0.00020 2.06070 R11 2.08492 0.00001 0.00006 -0.00013 -0.00006 2.08486 R12 2.08590 0.00009 0.00008 0.00002 0.00010 2.08600 A1 1.99868 -0.00003 -0.00012 0.00010 -0.00002 1.99867 A2 1.93906 -0.00010 -0.00008 -0.00033 -0.00042 1.93864 A3 1.85116 0.00017 0.00006 0.00078 0.00084 1.85200 A4 1.94866 0.00006 0.00022 -0.00027 -0.00005 1.94861 A5 1.89935 -0.00008 0.00001 -0.00036 -0.00036 1.89899 A6 1.81437 -0.00003 -0.00009 0.00015 0.00006 1.81443 A7 2.09243 0.00004 -0.00007 0.00032 0.00024 2.09267 A8 2.09281 0.00004 0.00015 -0.00021 -0.00007 2.09275 A9 2.09791 -0.00008 -0.00007 -0.00008 -0.00015 2.09776 A10 1.94670 -0.00007 0.00022 -0.00103 -0.00081 1.94589 A11 1.99827 -0.00005 0.00050 -0.00154 -0.00104 1.99723 A12 1.84304 0.00001 -0.00068 0.00196 0.00127 1.84431 A13 1.95558 -0.00003 0.00040 -0.00156 -0.00116 1.95442 A14 1.81614 0.00009 -0.00056 0.00206 0.00149 1.81764 A15 1.89010 0.00007 -0.00007 0.00082 0.00074 1.89085 A16 1.99991 -0.00007 0.00014 -0.00079 -0.00065 1.99926 A17 1.89801 -0.00006 -0.00018 0.00016 -0.00002 1.89799 A18 1.89586 0.00008 0.00029 -0.00024 0.00004 1.89590 A19 1.92930 0.00005 0.00005 0.00005 0.00010 1.92940 A20 1.92469 -0.00003 0.00004 -0.00032 -0.00028 1.92441 A21 1.80569 0.00005 -0.00039 0.00136 0.00098 1.80667 D1 -2.94924 -0.00006 -0.00137 -0.00107 -0.00244 -2.95167 D2 0.18330 0.00007 0.00074 0.00220 0.00294 0.18624 D3 -0.72160 -0.00008 -0.00124 -0.00165 -0.00289 -0.72449 D4 2.41094 0.00004 0.00087 0.00162 0.00249 2.41343 D5 1.23912 -0.00006 -0.00135 -0.00121 -0.00256 1.23655 D6 -1.91153 0.00006 0.00076 0.00206 0.00281 -1.90872 D7 -2.43032 0.00016 -0.00036 0.00742 0.00707 -2.42326 D8 -0.18665 0.00002 0.00084 0.00298 0.00382 -0.18283 D9 1.89087 0.00009 0.00057 0.00443 0.00501 1.89588 D10 0.72035 0.00003 -0.00247 0.00415 0.00167 0.72202 D11 2.96402 -0.00011 -0.00127 -0.00030 -0.00157 2.96245 D12 -1.24164 -0.00004 -0.00154 0.00115 -0.00039 -1.24203 D13 3.11570 -0.00006 -0.00112 -0.00127 -0.00240 3.11331 D14 -0.99894 -0.00009 -0.00110 -0.00166 -0.00276 -1.00170 D15 0.95491 -0.00003 -0.00150 -0.00010 -0.00160 0.95330 D16 -0.03497 0.00007 0.00099 0.00201 0.00300 -0.03197 D17 2.13356 0.00003 0.00101 0.00163 0.00264 2.13620 D18 -2.19577 0.00010 0.00062 0.00318 0.00379 -2.19198 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006025 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-2.508966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002261 -0.001848 0.002505 2 6 0 -0.000879 0.004666 1.468771 3 6 0 1.267449 0.004316 2.201762 4 1 0 1.228935 -0.664186 3.072105 5 1 0 2.146727 -0.181597 1.582446 6 1 0 1.359054 1.017995 2.642481 7 6 0 -1.273629 0.016186 2.197147 8 1 0 -1.174538 -0.007706 3.282849 9 1 0 -1.855260 0.898667 1.880747 10 1 0 -1.886018 -0.834257 1.850388 11 1 0 -0.971120 0.186305 -0.453154 12 1 0 0.773043 0.673931 -0.394105 13 1 0 0.349228 -1.009640 -0.299729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466284 0.000000 3 C 2.537217 1.464900 0.000000 4 H 3.371330 2.128494 1.098124 0.000000 5 H 2.669693 2.158664 1.091442 1.815025 0.000000 6 H 3.138541 2.062486 1.109130 1.741046 1.784132 7 C 2.538636 1.466478 2.541110 2.737022 3.480777 8 H 3.485046 2.160672 2.670617 2.500412 3.735292 9 H 2.790897 2.099450 3.264082 3.657063 4.155943 10 H 2.770049 2.098374 3.281924 3.350292 4.093995 11 H 1.091099 2.160592 3.477484 4.241584 3.741656 12 H 1.099128 2.125366 2.726049 3.743395 2.554543 13 H 1.107871 2.068571 2.851087 3.501784 2.731161 6 7 8 9 10 6 H 0.000000 7 C 2.851835 0.000000 8 H 2.807351 1.090477 0.000000 9 H 3.305494 1.103258 1.802994 0.000000 10 H 3.819521 1.103864 1.800371 1.733463 0.000000 11 H 3.962875 2.672928 3.746563 2.595430 2.680464 12 H 3.111695 3.366910 4.216360 3.483308 3.792491 13 H 3.713174 3.149663 4.020025 3.640863 3.106459 11 12 13 11 H 0.000000 12 H 1.812008 0.000000 13 H 1.788056 1.738660 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.064313 1.462290 0.010590 2 6 0 0.000797 -0.002564 -0.002016 3 6 0 1.237868 -0.787099 -0.011525 4 1 0 1.164119 -1.646344 -0.691331 5 1 0 2.142058 -0.202153 -0.189072 6 1 0 1.310386 -1.244373 0.996350 7 6 0 -1.300874 -0.677994 -0.000394 8 1 0 -1.246551 -1.766453 -0.038409 9 1 0 -1.869735 -0.349422 0.885955 10 1 0 -1.897743 -0.295271 -0.846435 11 1 0 -0.889640 1.955161 0.204362 12 1 0 0.850198 1.817991 0.691724 13 1 0 0.424288 1.763069 -0.993067 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2620299 8.2247918 4.4523739 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8574730926 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000107 0.000028 -0.011268 Ang= -1.29 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554190802 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000003292 0.000018549 0.000008208 2 6 -0.000073598 0.000021586 -0.000105450 3 6 0.000151062 0.000085658 -0.000105070 4 1 -0.000033614 -0.000048550 0.000006694 5 1 -0.000025388 -0.000003445 0.000025747 6 1 -0.000009064 -0.000028193 0.000087456 7 6 0.000033997 0.000022738 0.000115805 8 1 -0.000008996 0.000011497 -0.000029380 9 1 -0.000039707 0.000015004 -0.000003149 10 1 -0.000031183 -0.000033499 -0.000002444 11 1 0.000000512 -0.000025520 0.000023921 12 1 0.000023032 -0.000008095 0.000016310 13 1 0.000016238 -0.000027730 -0.000038648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151062 RMS 0.000049790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088744 RMS 0.000035363 Search for a local minimum. Step number 4 out of a maximum of 61 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 1 2 3 4 DE= -3.30D-06 DEPred=-2.51D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 2.5227D-01 4.2026D-02 Trust test= 1.31D+00 RLast= 1.40D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00747 0.01212 0.01221 0.02165 0.05262 Eigenvalues --- 0.06932 0.07013 0.07959 0.08108 0.08567 Eigenvalues --- 0.15345 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16398 0.17218 0.24995 Eigenvalues --- 0.25358 0.29896 0.32079 0.32339 0.32584 Eigenvalues --- 0.32665 0.33723 0.34002 0.34646 0.34826 Eigenvalues --- 0.35860 0.36229 0.36657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26338724D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31809 -0.25133 -0.06676 Iteration 1 RMS(Cart)= 0.00229608 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77088 -0.00001 -0.00009 -0.00006 -0.00015 2.77073 R2 2.06188 -0.00002 0.00006 -0.00004 0.00002 2.06189 R3 2.07705 0.00000 0.00001 0.00002 0.00003 2.07709 R4 2.09357 0.00004 0.00000 0.00014 0.00014 2.09371 R5 2.76826 0.00008 0.00016 0.00029 0.00045 2.76871 R6 2.77124 0.00008 -0.00001 0.00027 0.00026 2.77150 R7 2.07515 0.00004 0.00024 0.00008 0.00032 2.07548 R8 2.06253 -0.00004 0.00024 -0.00015 0.00009 2.06262 R9 2.09595 0.00001 -0.00018 -0.00008 -0.00026 2.09569 R10 2.06070 -0.00003 0.00010 -0.00010 0.00000 2.06070 R11 2.08486 0.00004 -0.00004 0.00009 0.00005 2.08491 R12 2.08600 0.00004 0.00000 0.00012 0.00012 2.08612 A1 1.99867 -0.00002 0.00003 -0.00010 -0.00006 1.99860 A2 1.93864 -0.00002 -0.00010 -0.00010 -0.00020 1.93844 A3 1.85200 0.00004 0.00025 0.00020 0.00045 1.85245 A4 1.94861 0.00004 -0.00009 0.00029 0.00020 1.94881 A5 1.89899 -0.00001 -0.00012 -0.00014 -0.00026 1.89873 A6 1.81443 -0.00002 0.00005 -0.00017 -0.00012 1.81430 A7 2.09267 -0.00002 0.00010 -0.00012 -0.00002 2.09266 A8 2.09275 0.00008 -0.00007 0.00037 0.00030 2.09304 A9 2.09776 -0.00006 -0.00002 -0.00025 -0.00028 2.09748 A10 1.94589 -0.00009 -0.00033 -0.00099 -0.00133 1.94456 A11 1.99723 0.00003 -0.00050 0.00018 -0.00033 1.99690 A12 1.84431 0.00006 0.00064 0.00087 0.00152 1.84582 A13 1.95442 0.00001 -0.00051 -0.00025 -0.00076 1.95366 A14 1.81764 -0.00003 0.00067 -0.00026 0.00041 1.81805 A15 1.89085 0.00001 0.00026 0.00054 0.00081 1.89165 A16 1.99926 0.00000 -0.00026 0.00000 -0.00025 1.99900 A17 1.89799 0.00003 0.00006 0.00028 0.00033 1.89832 A18 1.89590 0.00001 -0.00008 0.00002 -0.00007 1.89583 A19 1.92940 -0.00002 0.00002 -0.00016 -0.00015 1.92925 A20 1.92441 -0.00001 -0.00010 -0.00007 -0.00017 1.92423 A21 1.80667 -0.00002 0.00044 -0.00007 0.00038 1.80705 D1 -2.95167 -0.00002 -0.00030 -0.00051 -0.00082 -2.95249 D2 0.18624 0.00000 0.00068 -0.00018 0.00050 0.18674 D3 -0.72449 0.00000 -0.00049 -0.00028 -0.00077 -0.72526 D4 2.41343 0.00001 0.00049 0.00005 0.00054 2.41397 D5 1.23655 -0.00001 -0.00035 -0.00042 -0.00077 1.23579 D6 -1.90872 0.00000 0.00063 -0.00009 0.00055 -1.90817 D7 -2.42326 0.00004 0.00237 0.00388 0.00625 -2.41701 D8 -0.18283 0.00000 0.00093 0.00280 0.00373 -0.17910 D9 1.89588 0.00007 0.00140 0.00417 0.00557 1.90145 D10 0.72202 0.00003 0.00138 0.00355 0.00493 0.72696 D11 2.96245 -0.00001 -0.00006 0.00247 0.00241 2.96486 D12 -1.24203 0.00006 0.00041 0.00384 0.00425 -1.23778 D13 3.11331 0.00001 -0.00038 0.00104 0.00066 3.11397 D14 -1.00170 0.00001 -0.00050 0.00105 0.00055 -1.00115 D15 0.95330 0.00000 0.00001 0.00112 0.00112 0.95443 D16 -0.03197 0.00002 0.00061 0.00137 0.00198 -0.02999 D17 2.13620 0.00002 0.00049 0.00138 0.00187 2.13807 D18 -2.19198 0.00002 0.00099 0.00145 0.00244 -2.18954 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008496 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-7.403334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002335 -0.002297 0.002291 2 6 0 -0.000977 0.005630 1.468472 3 6 0 1.267480 0.005021 2.201713 4 1 0 1.229081 -0.667893 3.068872 5 1 0 2.146856 -0.178552 1.581757 6 1 0 1.358447 1.016616 2.646977 7 6 0 -1.273719 0.017152 2.197138 8 1 0 -1.174127 -0.004986 3.282830 9 1 0 -1.856420 0.898624 1.879797 10 1 0 -1.885214 -0.834710 1.852080 11 1 0 -0.971039 0.185370 -0.453604 12 1 0 0.773229 0.673172 -0.394680 13 1 0 0.349321 -1.010316 -0.299430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466205 0.000000 3 C 2.537341 1.465137 0.000000 4 H 3.369249 2.127899 1.098295 0.000000 5 H 2.669223 2.158691 1.091489 1.814739 0.000000 6 H 3.141908 2.063735 1.108990 1.741350 1.784575 7 C 2.538906 1.466615 2.541232 2.737373 3.480996 8 H 3.485112 2.160623 2.670274 2.502126 3.735333 9 H 2.791353 2.099832 3.265104 3.658987 4.156363 10 H 2.770825 2.098494 3.281291 3.347722 4.094046 11 H 1.091108 2.160487 3.477672 4.239861 3.741177 12 H 1.099146 2.125168 2.726163 3.741984 2.553153 13 H 1.107943 2.068896 2.851253 3.498098 2.731635 6 7 8 9 10 6 H 0.000000 7 C 2.851242 0.000000 8 H 2.803910 1.090475 0.000000 9 H 3.307243 1.103286 1.802924 0.000000 10 H 3.818456 1.103930 1.800315 1.733796 0.000000 11 H 3.966243 2.673265 3.746788 2.595649 2.681876 12 H 3.116427 3.367177 4.216180 3.484125 3.793278 13 H 3.715926 3.150048 4.020470 3.641205 3.106925 11 12 13 11 H 0.000000 12 H 1.812152 0.000000 13 H 1.787956 1.738649 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.084159 1.461414 0.010573 2 6 0 0.000688 -0.002364 -0.001382 3 6 0 1.227162 -0.803793 -0.011285 4 1 0 1.142256 -1.658385 -0.695914 5 1 0 2.139345 -0.230426 -0.185987 6 1 0 1.292386 -1.266992 0.994225 7 6 0 -1.309999 -0.660436 -0.000391 8 1 0 -1.269882 -1.749551 -0.037196 9 1 0 -1.875582 -0.323645 0.885006 10 1 0 -1.900650 -0.270979 -0.847808 11 1 0 -0.863070 1.967275 0.203908 12 1 0 0.874757 1.806477 0.691756 13 1 0 0.448382 1.757302 -0.993085 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2605335 8.2240531 4.4518287 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8500392324 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000143 0.000085 0.006760 Ang= -0.77 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554191546 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000043556 0.000027713 -0.000041792 2 6 -0.000027059 -0.000058384 -0.000003279 3 6 0.000124297 -0.000029683 -0.000205981 4 1 -0.000037306 0.000035318 0.000012061 5 1 -0.000048609 0.000030582 0.000059350 6 1 -0.000027745 -0.000039419 0.000108493 7 6 0.000064245 0.000065914 0.000088820 8 1 -0.000005468 0.000001256 -0.000024238 9 1 -0.000023603 -0.000027098 -0.000019616 10 1 -0.000014288 0.000009804 -0.000017467 11 1 0.000010628 -0.000015366 0.000018825 12 1 0.000003920 -0.000005047 0.000004405 13 1 0.000024543 0.000004411 0.000020418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205981 RMS 0.000053610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081714 RMS 0.000029379 Search for a local minimum. Step number 5 out of a maximum of 61 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 1 2 3 4 5 DE= -7.44D-07 DEPred=-7.40D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.25D-02 DXMaxT set to 1.50D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00269 0.01212 0.01262 0.02199 0.05823 Eigenvalues --- 0.06938 0.07032 0.07973 0.08107 0.10030 Eigenvalues --- 0.15243 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16219 0.16292 0.18266 0.24844 Eigenvalues --- 0.25533 0.30023 0.32127 0.32393 0.32584 Eigenvalues --- 0.32770 0.33729 0.34331 0.34661 0.35394 Eigenvalues --- 0.36225 0.36376 0.38301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98630888D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38308 -1.45548 0.05032 0.02209 Iteration 1 RMS(Cart)= 0.00513829 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77073 0.00000 -0.00018 -0.00012 -0.00030 2.77043 R2 2.06189 -0.00002 0.00001 -0.00002 -0.00001 2.06188 R3 2.07709 0.00000 0.00004 -0.00002 0.00002 2.07711 R4 2.09371 0.00000 0.00019 -0.00009 0.00011 2.09382 R5 2.76871 0.00000 0.00058 0.00003 0.00061 2.76932 R6 2.77150 0.00000 0.00036 -0.00018 0.00018 2.77168 R7 2.07548 -0.00001 0.00039 0.00016 0.00055 2.07603 R8 2.06262 -0.00008 0.00006 -0.00012 -0.00006 2.06256 R9 2.09569 0.00001 -0.00032 -0.00023 -0.00055 2.09514 R10 2.06070 -0.00002 -0.00003 0.00004 0.00001 2.06071 R11 2.08491 0.00000 0.00008 -0.00016 -0.00007 2.08484 R12 2.08612 0.00000 0.00017 -0.00005 0.00012 2.08624 A1 1.99860 0.00000 -0.00010 0.00015 0.00005 1.99866 A2 1.93844 0.00001 -0.00026 0.00003 -0.00022 1.93822 A3 1.85245 -0.00004 0.00057 -0.00041 0.00016 1.85262 A4 1.94881 0.00001 0.00030 0.00008 0.00038 1.94919 A5 1.89873 0.00002 -0.00033 0.00013 -0.00020 1.89853 A6 1.81430 0.00000 -0.00018 -0.00003 -0.00021 1.81409 A7 2.09266 0.00002 -0.00005 0.00039 0.00034 2.09300 A8 2.09304 0.00002 0.00043 -0.00012 0.00031 2.09336 A9 2.09748 -0.00005 -0.00038 -0.00027 -0.00065 2.09683 A10 1.94456 -0.00006 -0.00175 -0.00102 -0.00277 1.94179 A11 1.99690 0.00006 -0.00032 0.00038 0.00006 1.99696 A12 1.84582 0.00003 0.00193 0.00081 0.00273 1.84855 A13 1.95366 0.00002 -0.00093 -0.00019 -0.00112 1.95254 A14 1.81805 -0.00007 0.00040 -0.00070 -0.00030 1.81775 A15 1.89165 0.00001 0.00105 0.00076 0.00181 1.89346 A16 1.99900 0.00001 -0.00029 -0.00007 -0.00036 1.99865 A17 1.89832 0.00001 0.00044 0.00006 0.00050 1.89883 A18 1.89583 0.00000 -0.00006 -0.00029 -0.00035 1.89548 A19 1.92925 0.00000 -0.00020 0.00032 0.00012 1.92937 A20 1.92423 0.00000 -0.00022 0.00003 -0.00018 1.92405 A21 1.80705 -0.00003 0.00041 -0.00006 0.00035 1.80740 D1 -2.95249 -0.00002 -0.00111 -0.00191 -0.00302 -2.95551 D2 0.18674 -0.00002 0.00056 -0.00129 -0.00073 0.18601 D3 -0.72526 0.00000 -0.00100 -0.00165 -0.00264 -0.72790 D4 2.41397 0.00000 0.00067 -0.00103 -0.00035 2.41362 D5 1.23579 -0.00001 -0.00103 -0.00188 -0.00291 1.23288 D6 -1.90817 -0.00002 0.00064 -0.00126 -0.00062 -1.90879 D7 -2.41701 -0.00001 0.00809 0.00476 0.01285 -2.40416 D8 -0.17910 0.00001 0.00498 0.00391 0.00889 -0.17021 D9 1.90145 0.00008 0.00740 0.00562 0.01303 1.91447 D10 0.72696 -0.00001 0.00642 0.00413 0.01055 0.73751 D11 2.96486 0.00001 0.00330 0.00329 0.00660 2.97146 D12 -1.23778 0.00008 0.00573 0.00500 0.01073 -1.22705 D13 3.11397 0.00000 0.00096 0.00030 0.00126 3.11523 D14 -1.00115 0.00003 0.00083 0.00072 0.00155 -0.99960 D15 0.95443 -0.00001 0.00150 0.00054 0.00203 0.95646 D16 -0.02999 0.00000 0.00264 0.00092 0.00356 -0.02643 D17 2.13807 0.00002 0.00250 0.00134 0.00385 2.14192 D18 -2.18954 -0.00001 0.00317 0.00116 0.00433 -2.18521 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019492 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-1.121225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002125 -0.003342 0.001767 2 6 0 -0.000977 0.007385 1.467773 3 6 0 1.267605 0.006046 2.201445 4 1 0 1.229352 -0.675921 3.061880 5 1 0 2.147629 -0.171488 1.580701 6 1 0 1.356219 1.012804 2.657292 7 6 0 -1.273473 0.019527 2.197050 8 1 0 -1.172955 0.000770 3.282725 9 1 0 -1.857927 0.898981 1.877474 10 1 0 -1.883501 -0.834739 1.855152 11 1 0 -0.971538 0.182146 -0.454390 12 1 0 0.772385 0.672177 -0.396385 13 1 0 0.350310 -1.011514 -0.298269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466049 0.000000 3 C 2.537738 1.465461 0.000000 4 H 3.364928 2.126451 1.098585 0.000000 5 H 2.669175 2.158994 1.091460 1.814270 0.000000 6 H 3.149276 2.065867 1.108698 1.741143 1.785476 7 C 2.539083 1.466710 2.541117 2.737829 3.481423 8 H 3.485042 2.160469 2.669368 2.505546 3.735350 9 H 2.791461 2.100252 3.266686 3.662570 4.156736 10 H 2.771614 2.098364 3.279681 3.342345 4.094537 11 H 1.091102 2.160379 3.478251 4.236077 3.741103 12 H 1.099159 2.124882 2.727214 3.739757 2.551849 13 H 1.108001 2.068927 2.850514 3.489403 2.732494 6 7 8 9 10 6 H 0.000000 7 C 2.848456 0.000000 8 H 2.795014 1.090479 0.000000 9 H 3.309351 1.103247 1.802969 0.000000 10 H 3.814791 1.103992 1.800254 1.734052 0.000000 11 H 3.973790 2.673526 3.746931 2.595597 2.683228 12 H 3.127592 3.367105 4.215565 3.484310 3.793935 13 H 3.720894 3.150608 4.021016 3.641449 3.107793 11 12 13 11 H 0.000000 12 H 1.812392 0.000000 13 H 1.787870 1.738559 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.059471 1.462924 0.010545 2 6 0 0.000720 -0.001907 -0.000245 3 6 0 1.240546 -0.783122 -0.010826 4 1 0 1.170866 -1.631423 -0.705390 5 1 0 2.143803 -0.193711 -0.178175 6 1 0 1.310028 -1.256672 0.989241 7 6 0 -1.298554 -0.682441 -0.000334 8 1 0 -1.239277 -1.770759 -0.034898 9 1 0 -1.872004 -0.353792 0.883012 10 1 0 -1.893666 -0.305176 -0.850223 11 1 0 -0.896504 1.952962 0.201536 12 1 0 0.843098 1.821624 0.692757 13 1 0 0.420563 1.764226 -0.992698 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2575479 8.2252949 4.4513637 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8443905452 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000305 0.000257 -0.008392 Ang= -0.96 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554194111 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000063207 0.000003636 -0.000057012 2 6 0.000048593 -0.000134586 0.000132596 3 6 0.000012798 -0.000146300 -0.000315921 4 1 0.000005120 0.000099556 0.000023606 5 1 -0.000065855 0.000051791 0.000061578 6 1 -0.000046609 -0.000023760 0.000119796 7 6 0.000133899 0.000090777 0.000051341 8 1 -0.000031098 0.000000348 -0.000011373 9 1 -0.000026524 -0.000035871 -0.000021359 10 1 -0.000015260 0.000033408 -0.000015733 11 1 0.000016476 0.000022576 0.000004511 12 1 -0.000011039 0.000012360 -0.000007100 13 1 0.000042708 0.000026063 0.000035069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315921 RMS 0.000079079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137747 RMS 0.000041367 Search for a local minimum. Step number 6 out of a maximum of 61 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 1 2 3 4 5 6 DE= -2.56D-06 DEPred=-1.12D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.5227D-01 8.4125D-02 Trust test= 2.29D+00 RLast= 2.80D-02 DXMaxT set to 1.50D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00129 0.01212 0.01266 0.02355 0.06188 Eigenvalues --- 0.06953 0.07041 0.07966 0.08108 0.09528 Eigenvalues --- 0.15742 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16257 0.16598 0.18428 0.25058 Eigenvalues --- 0.25749 0.30119 0.32107 0.32398 0.32584 Eigenvalues --- 0.32865 0.33727 0.34229 0.34640 0.34808 Eigenvalues --- 0.36213 0.36574 0.41743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.36198516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97602 -0.70589 -0.64037 0.32017 0.05007 Iteration 1 RMS(Cart)= 0.00704200 RMS(Int)= 0.00004328 Iteration 2 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77043 0.00002 -0.00023 -0.00003 -0.00026 2.77017 R2 2.06188 -0.00001 -0.00006 0.00003 -0.00004 2.06185 R3 2.07711 0.00000 0.00002 0.00001 0.00004 2.07715 R4 2.09382 -0.00002 0.00013 -0.00001 0.00012 2.09394 R5 2.76932 -0.00014 0.00055 -0.00035 0.00020 2.76952 R6 2.77168 -0.00005 0.00024 -0.00019 0.00005 2.77173 R7 2.07603 -0.00004 0.00035 0.00025 0.00060 2.07662 R8 2.06256 -0.00010 -0.00028 -0.00002 -0.00030 2.06226 R9 2.09514 0.00003 -0.00043 -0.00013 -0.00056 2.09458 R10 2.06071 -0.00002 -0.00009 0.00009 -0.00001 2.06070 R11 2.08484 -0.00001 -0.00002 -0.00008 -0.00009 2.08474 R12 2.08624 -0.00001 0.00013 0.00000 0.00013 2.08638 A1 1.99866 0.00002 0.00001 0.00024 0.00025 1.99891 A2 1.93822 0.00001 -0.00014 -0.00035 -0.00049 1.93772 A3 1.85262 -0.00005 -0.00002 0.00021 0.00020 1.85281 A4 1.94919 -0.00002 0.00050 -0.00030 0.00020 1.94939 A5 1.89853 0.00004 -0.00013 0.00035 0.00022 1.89875 A6 1.81409 0.00000 -0.00029 -0.00014 -0.00043 1.81366 A7 2.09300 -0.00002 0.00022 0.00000 0.00022 2.09322 A8 2.09336 0.00000 0.00045 -0.00006 0.00039 2.09375 A9 2.09683 0.00002 -0.00068 0.00006 -0.00061 2.09622 A10 1.94179 0.00003 -0.00271 -0.00005 -0.00276 1.93902 A11 1.99696 0.00005 0.00048 -0.00004 0.00044 1.99740 A12 1.84855 -0.00002 0.00243 0.00032 0.00275 1.85130 A13 1.95254 0.00001 -0.00076 -0.00031 -0.00107 1.95147 A14 1.81775 -0.00011 -0.00088 -0.00068 -0.00156 1.81619 A15 1.89346 0.00002 0.00169 0.00077 0.00245 1.89591 A16 1.99865 0.00005 -0.00014 0.00025 0.00012 1.99876 A17 1.89883 0.00000 0.00054 -0.00009 0.00045 1.89928 A18 1.89548 0.00000 -0.00031 -0.00004 -0.00035 1.89513 A19 1.92937 -0.00001 0.00005 0.00010 0.00015 1.92952 A20 1.92405 -0.00001 -0.00011 -0.00018 -0.00029 1.92376 A21 1.80740 -0.00005 -0.00002 -0.00008 -0.00010 1.80730 D1 -2.95551 0.00001 -0.00262 -0.00133 -0.00394 -2.95945 D2 0.18601 -0.00002 -0.00147 -0.00102 -0.00250 0.18351 D3 -0.72790 0.00001 -0.00204 -0.00185 -0.00389 -0.73179 D4 2.41362 -0.00002 -0.00090 -0.00154 -0.00244 2.41118 D5 1.23288 -0.00002 -0.00245 -0.00206 -0.00451 1.22836 D6 -1.90879 -0.00005 -0.00131 -0.00176 -0.00307 -1.91186 D7 -2.40416 -0.00005 0.01152 0.00450 0.01602 -2.38814 D8 -0.17021 0.00002 0.00849 0.00400 0.01248 -0.15773 D9 1.91447 0.00006 0.01251 0.00515 0.01767 1.93214 D10 0.73751 -0.00003 0.01038 0.00420 0.01457 0.75208 D11 2.97146 0.00005 0.00734 0.00369 0.01103 2.98249 D12 -1.22705 0.00009 0.01137 0.00485 0.01622 -1.21083 D13 3.11523 0.00002 0.00201 0.00063 0.00264 3.11788 D14 -0.99960 0.00005 0.00240 0.00088 0.00328 -0.99632 D15 0.95646 -0.00001 0.00249 0.00072 0.00322 0.95968 D16 -0.02643 -0.00001 0.00315 0.00094 0.00409 -0.02234 D17 2.14192 0.00002 0.00355 0.00118 0.00473 2.14665 D18 -2.18521 -0.00003 0.00364 0.00102 0.00466 -2.18054 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.025786 0.001800 NO RMS Displacement 0.007042 0.001200 NO Predicted change in Energy=-8.988838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001800 -0.005029 0.001178 2 6 0 -0.000941 0.008755 1.467021 3 6 0 1.267737 0.006698 2.200737 4 1 0 1.230904 -0.686520 3.052603 5 1 0 2.148689 -0.161420 1.578969 6 1 0 1.351899 1.006891 2.670937 7 6 0 -1.272995 0.022840 2.197092 8 1 0 -1.171872 0.008937 3.282780 9 1 0 -1.859146 0.899777 1.873901 10 1 0 -1.881921 -0.834013 1.859505 11 1 0 -0.972252 0.177363 -0.455347 12 1 0 0.770686 0.671425 -0.398092 13 1 0 0.352665 -1.012874 -0.297071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465910 0.000000 3 C 2.537872 1.465567 0.000000 4 H 3.359512 2.124834 1.098901 0.000000 5 H 2.668898 2.159260 1.091300 1.813741 0.000000 6 H 3.158222 2.067817 1.108403 1.740100 1.786678 7 C 2.539275 1.466739 2.540785 2.739452 3.481946 8 H 3.485199 2.160570 2.668804 2.511966 3.736057 9 H 2.790858 2.100571 3.268304 3.667981 4.156425 10 H 2.772905 2.098187 3.277740 3.336902 4.095962 11 H 1.091082 2.160410 3.478715 4.231537 3.740788 12 H 1.099178 2.124426 2.728155 3.736724 2.549764 13 H 1.108066 2.069005 2.848847 3.478236 2.733167 6 7 8 9 10 6 H 0.000000 7 C 2.843053 0.000000 8 H 2.782029 1.090476 0.000000 9 H 3.310220 1.103198 1.803020 0.000000 10 H 3.808536 1.104063 1.800124 1.733999 0.000000 11 H 3.982895 2.673903 3.747241 2.594969 2.684943 12 H 3.141542 3.366344 4.214409 3.482831 3.794656 13 H 3.726525 3.152193 4.022890 3.641904 3.110657 11 12 13 11 H 0.000000 12 H 1.812515 0.000000 13 H 1.788050 1.738336 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.061934 1.463124 0.010494 2 6 0 0.000719 -0.001474 0.000578 3 6 0 1.239139 -0.785108 -0.010261 4 1 0 1.170504 -1.623587 -0.717246 5 1 0 2.144690 -0.196374 -0.166170 6 1 0 1.301422 -1.274289 0.982401 7 6 0 -1.299464 -0.680330 -0.000225 8 1 0 -1.241660 -1.768826 -0.031429 9 1 0 -1.874954 -0.348124 0.880397 10 1 0 -1.891818 -0.304999 -0.852984 11 1 0 -0.893700 1.955171 0.197879 12 1 0 0.844046 1.820480 0.695177 13 1 0 0.427500 1.763274 -0.991544 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2550289 8.2277458 4.4512380 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8438723547 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000407 0.000427 0.000904 Ang= -0.12 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=5684669. 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) = -157.554195878 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000080464 -0.000087316 -0.000078173 2 6 0.000083126 -0.000112913 0.000215079 3 6 -0.000054208 -0.000153887 -0.000276973 4 1 0.000013140 0.000087295 0.000024926 5 1 -0.000030212 0.000036127 0.000044109 6 1 -0.000036584 0.000001814 0.000085599 7 6 0.000088321 0.000079208 -0.000005881 8 1 -0.000013639 -0.000010946 -0.000001125 9 1 -0.000011685 -0.000027194 -0.000016838 10 1 -0.000002523 0.000041397 -0.000017623 11 1 0.000019926 0.000040295 0.000001197 12 1 -0.000020564 0.000042991 -0.000018006 13 1 0.000045365 0.000063128 0.000043708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276973 RMS 0.000078591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154946 RMS 0.000041485 Search for a local minimum. Step number 7 out of a maximum of 61 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 1 2 3 4 5 6 7 DE= -1.77D-06 DEPred=-8.99D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 2.5227D-01 1.1660D-01 Trust test= 1.97D+00 RLast= 3.89D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00087 0.01211 0.01374 0.02395 0.06062 Eigenvalues --- 0.07040 0.07060 0.07756 0.08017 0.08227 Eigenvalues --- 0.15767 0.15926 0.16000 0.16000 0.16002 Eigenvalues --- 0.16074 0.16313 0.16506 0.17907 0.25337 Eigenvalues --- 0.25985 0.30044 0.32107 0.32403 0.32590 Eigenvalues --- 0.32962 0.33743 0.34006 0.34577 0.34713 Eigenvalues --- 0.36257 0.36482 0.41496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.18288847D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14180 -1.28959 -0.70105 0.87848 -0.02964 Iteration 1 RMS(Cart)= 0.00653774 RMS(Int)= 0.00003409 Iteration 2 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77017 0.00005 -0.00013 0.00013 0.00000 2.77017 R2 2.06185 -0.00001 -0.00005 -0.00003 -0.00009 2.06176 R3 2.07715 0.00002 0.00001 0.00012 0.00013 2.07728 R4 2.09394 -0.00005 0.00001 -0.00009 -0.00008 2.09386 R5 2.76952 -0.00015 -0.00023 -0.00008 -0.00031 2.76921 R6 2.77173 -0.00007 -0.00018 0.00004 -0.00015 2.77159 R7 2.07662 -0.00004 0.00035 0.00015 0.00050 2.07712 R8 2.06226 -0.00006 -0.00039 0.00006 -0.00034 2.06192 R9 2.09458 0.00004 -0.00034 0.00006 -0.00028 2.09430 R10 2.06070 0.00000 0.00000 -0.00001 -0.00001 2.06069 R11 2.08474 -0.00001 -0.00014 0.00008 -0.00007 2.08467 R12 2.08638 -0.00003 0.00003 0.00003 0.00006 2.08644 A1 1.99891 0.00002 0.00033 -0.00005 0.00028 1.99919 A2 1.93772 0.00001 -0.00037 -0.00032 -0.00069 1.93703 A3 1.85281 -0.00004 -0.00015 0.00047 0.00032 1.85313 A4 1.94939 -0.00003 0.00000 -0.00034 -0.00034 1.94906 A5 1.89875 0.00005 0.00049 0.00040 0.00089 1.89964 A6 1.81366 0.00000 -0.00035 -0.00009 -0.00044 1.81322 A7 2.09322 0.00000 0.00022 -0.00007 0.00015 2.09337 A8 2.09375 -0.00005 0.00015 -0.00008 0.00007 2.09382 A9 2.09622 0.00005 -0.00037 0.00015 -0.00022 2.09600 A10 1.93902 0.00005 -0.00164 -0.00039 -0.00202 1.93700 A11 1.99740 0.00005 0.00074 0.00018 0.00092 1.99832 A12 1.85130 -0.00003 0.00148 0.00036 0.00185 1.85315 A13 1.95147 0.00000 -0.00045 -0.00032 -0.00076 1.95071 A14 1.81619 -0.00008 -0.00204 -0.00018 -0.00223 1.81396 A15 1.89591 0.00001 0.00186 0.00038 0.00224 1.89814 A16 1.99876 0.00003 0.00038 -0.00008 0.00030 1.99906 A17 1.89928 -0.00001 0.00016 0.00010 0.00026 1.89954 A18 1.89513 -0.00001 -0.00029 0.00000 -0.00029 1.89484 A19 1.92952 0.00000 0.00028 0.00001 0.00029 1.92980 A20 1.92376 0.00000 -0.00017 -0.00003 -0.00020 1.92356 A21 1.80730 -0.00003 -0.00046 0.00002 -0.00044 1.80686 D1 -2.95945 0.00002 -0.00344 -0.00169 -0.00512 -2.96457 D2 0.18351 -0.00001 -0.00308 -0.00181 -0.00489 0.17862 D3 -0.73179 -0.00001 -0.00348 -0.00247 -0.00595 -0.73774 D4 2.41118 -0.00004 -0.00312 -0.00260 -0.00572 2.40546 D5 1.22836 -0.00003 -0.00415 -0.00248 -0.00663 1.22174 D6 -1.91186 -0.00006 -0.00379 -0.00260 -0.00639 -1.91825 D7 -2.38814 -0.00006 0.01129 0.00207 0.01337 -2.37477 D8 -0.15773 0.00002 0.00988 0.00144 0.01132 -0.14641 D9 1.93214 0.00003 0.01367 0.00227 0.01594 1.94808 D10 0.75208 -0.00003 0.01094 0.00220 0.01314 0.76522 D11 2.98249 0.00004 0.00953 0.00157 0.01109 2.99358 D12 -1.21083 0.00006 0.01331 0.00239 0.01571 -1.19512 D13 3.11788 0.00001 0.00220 -0.00005 0.00215 3.12002 D14 -0.99632 0.00003 0.00297 -0.00003 0.00294 -0.99337 D15 0.95968 -0.00001 0.00237 0.00005 0.00242 0.96209 D16 -0.02234 -0.00002 0.00255 -0.00018 0.00238 -0.01996 D17 2.14665 0.00001 0.00333 -0.00015 0.00318 2.14983 D18 -2.18054 -0.00004 0.00273 -0.00008 0.00265 -2.17790 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.022549 0.001800 NO RMS Displacement 0.006538 0.001200 NO Predicted change in Energy=-4.992388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001311 -0.007039 0.000742 2 6 0 -0.000831 0.009262 1.466559 3 6 0 1.267879 0.006614 2.199888 4 1 0 1.232787 -0.695861 3.044552 5 1 0 2.149823 -0.152669 1.577513 6 1 0 1.347431 1.000912 2.682869 7 6 0 -1.272459 0.026160 2.197152 8 1 0 -1.171141 0.016128 3.282860 9 1 0 -1.859170 0.901469 1.870701 10 1 0 -1.881357 -0.832070 1.862918 11 1 0 -0.973437 0.170963 -0.455921 12 1 0 0.767221 0.672403 -0.399364 13 1 0 0.357195 -1.013443 -0.296257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465909 0.000000 3 C 2.537839 1.465402 0.000000 4 H 3.354964 2.123458 1.099163 0.000000 5 H 2.668992 2.159594 1.091122 1.813344 0.000000 6 H 3.165725 2.068959 1.108254 1.738676 1.787847 7 C 2.539254 1.466660 2.540415 2.741470 3.482521 8 H 3.485323 2.160700 2.668659 2.518449 3.737045 9 H 2.789896 2.100664 3.269184 3.672817 4.155622 10 H 2.773592 2.097932 3.276374 3.333572 4.097982 11 H 1.091036 2.160564 3.479056 4.227542 3.740902 12 H 1.099248 2.123989 2.729477 3.734897 2.549583 13 H 1.108022 2.069210 2.846156 3.468216 2.732300 6 7 8 9 10 6 H 0.000000 7 C 2.837232 0.000000 8 H 2.770017 1.090471 0.000000 9 H 3.309350 1.103162 1.803166 0.000000 10 H 3.802264 1.104096 1.800023 1.733699 0.000000 11 H 3.990895 2.673795 3.747205 2.594481 2.684661 12 H 3.153525 3.364494 4.212685 3.479022 3.794249 13 H 3.730066 3.154939 4.025656 3.643470 3.115453 11 12 13 11 H 0.000000 12 H 1.812328 0.000000 13 H 1.788545 1.738054 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.051894 1.463717 0.010332 2 6 0 0.000798 -0.001270 0.000825 3 6 0 1.244347 -0.776434 -0.009768 4 1 0 1.184264 -1.607060 -0.727131 5 1 0 2.147262 -0.181196 -0.154624 6 1 0 1.303277 -1.279090 0.976179 7 6 0 -1.294550 -0.689139 -0.000109 8 1 0 -1.229450 -1.777286 -0.028851 9 1 0 -1.873977 -0.358593 0.878508 10 1 0 -1.888098 -0.319808 -0.854699 11 1 0 -0.907873 1.949525 0.192531 12 1 0 0.827659 1.826078 0.699700 13 1 0 0.422005 1.766182 -0.989291 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2538449 8.2304361 4.4514809 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8481696062 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000382 0.000500 -0.003329 Ang= -0.39 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=5684669. 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) = -157.554198022 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000065056 -0.000161059 -0.000038179 2 6 0.000046390 -0.000010534 0.000119689 3 6 -0.000058778 -0.000046967 -0.000071102 4 1 0.000017099 0.000017268 0.000003184 5 1 -0.000001267 0.000001346 0.000005274 6 1 -0.000002092 0.000000371 0.000010897 7 6 0.000018298 0.000011606 -0.000031587 8 1 -0.000002970 -0.000005965 0.000011347 9 1 0.000010786 0.000002595 0.000001723 10 1 0.000004885 0.000023746 -0.000009824 11 1 0.000008115 0.000035703 -0.000000102 12 1 -0.000012115 0.000059708 -0.000006744 13 1 0.000036705 0.000072183 0.000005423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161059 RMS 0.000043508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065263 RMS 0.000023831 Search for a local minimum. Step number 8 out of a maximum of 61 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 1 2 3 4 5 6 7 8 DE= -2.14D-06 DEPred=-4.99D-07 R= 4.29D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 2.5227D-01 1.1105D-01 Trust test= 4.29D+00 RLast= 3.70D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00066 0.01210 0.01343 0.02284 0.05389 Eigenvalues --- 0.06646 0.07052 0.07605 0.07986 0.08273 Eigenvalues --- 0.15464 0.15923 0.16000 0.16002 0.16011 Eigenvalues --- 0.16034 0.16302 0.16446 0.17816 0.25209 Eigenvalues --- 0.26032 0.29864 0.32102 0.32409 0.32585 Eigenvalues --- 0.33077 0.33709 0.33932 0.34578 0.34678 Eigenvalues --- 0.36048 0.36315 0.38180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05931723D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48061 -2.65847 1.38367 0.37269 -0.57850 Iteration 1 RMS(Cart)= 0.00511554 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77017 0.00004 0.00016 -0.00002 0.00014 2.77030 R2 2.06176 0.00000 -0.00008 0.00001 -0.00007 2.06169 R3 2.07728 0.00003 0.00018 0.00008 0.00026 2.07753 R4 2.09386 -0.00005 -0.00017 -0.00009 -0.00026 2.09360 R5 2.76921 -0.00007 -0.00031 0.00003 -0.00028 2.76893 R6 2.77159 -0.00004 -0.00010 -0.00006 -0.00016 2.77143 R7 2.07712 -0.00001 0.00033 0.00003 0.00036 2.07748 R8 2.06192 -0.00001 -0.00010 -0.00011 -0.00021 2.06171 R9 2.09430 0.00001 -0.00002 -0.00021 -0.00024 2.09406 R10 2.06069 0.00001 -0.00001 0.00004 0.00003 2.06073 R11 2.08467 0.00000 0.00003 -0.00004 -0.00002 2.08466 R12 2.08644 -0.00002 0.00003 -0.00003 0.00000 2.08644 A1 1.99919 0.00001 0.00010 0.00007 0.00017 1.99936 A2 1.93703 -0.00002 -0.00060 -0.00054 -0.00115 1.93589 A3 1.85313 0.00002 0.00053 0.00053 0.00105 1.85418 A4 1.94906 -0.00002 -0.00054 -0.00019 -0.00073 1.94832 A5 1.89964 0.00003 0.00086 0.00034 0.00121 1.90085 A6 1.81322 -0.00001 -0.00027 -0.00016 -0.00043 1.81279 A7 2.09337 0.00000 0.00002 0.00004 0.00006 2.09343 A8 2.09382 -0.00004 -0.00013 0.00002 -0.00010 2.09371 A9 2.09600 0.00004 0.00011 -0.00006 0.00005 2.09604 A10 1.93700 0.00003 -0.00108 -0.00024 -0.00132 1.93567 A11 1.99832 0.00001 0.00067 -0.00017 0.00049 1.99881 A12 1.85315 -0.00001 0.00094 0.00053 0.00147 1.85461 A13 1.95071 -0.00001 -0.00053 -0.00022 -0.00076 1.94995 A14 1.81396 -0.00002 -0.00128 -0.00011 -0.00139 1.81258 A15 1.89814 0.00000 0.00127 0.00028 0.00155 1.89970 A16 1.99906 0.00002 0.00009 0.00024 0.00033 1.99939 A17 1.89954 -0.00002 0.00014 -0.00026 -0.00012 1.89942 A18 1.89484 0.00000 -0.00013 0.00002 -0.00012 1.89472 A19 1.92980 0.00000 0.00019 -0.00013 0.00005 1.92986 A20 1.92356 0.00000 -0.00009 0.00009 0.00000 1.92356 A21 1.80686 0.00000 -0.00024 0.00003 -0.00021 1.80664 D1 -2.96457 0.00001 -0.00403 -0.00196 -0.00599 -2.97056 D2 0.17862 0.00000 -0.00416 -0.00206 -0.00622 0.17241 D3 -0.73774 -0.00003 -0.00522 -0.00263 -0.00786 -0.74559 D4 2.40546 -0.00005 -0.00535 -0.00274 -0.00809 2.39737 D5 1.22174 -0.00004 -0.00554 -0.00280 -0.00833 1.21340 D6 -1.91825 -0.00005 -0.00567 -0.00290 -0.00856 -1.92681 D7 -2.37477 -0.00002 0.00719 0.00192 0.00910 -2.36567 D8 -0.14641 0.00000 0.00605 0.00126 0.00731 -0.13910 D9 1.94808 0.00000 0.00869 0.00187 0.01056 1.95864 D10 0.76522 -0.00001 0.00731 0.00202 0.00933 0.77455 D11 2.99358 0.00001 0.00618 0.00136 0.00754 3.00112 D12 -1.19512 0.00001 0.00882 0.00197 0.01079 -1.18432 D13 3.12002 0.00000 0.00071 0.00020 0.00091 3.12094 D14 -0.99337 0.00000 0.00113 0.00000 0.00113 -0.99224 D15 0.96209 -0.00001 0.00086 -0.00009 0.00076 0.96286 D16 -0.01996 -0.00001 0.00058 0.00010 0.00068 -0.01928 D17 2.14983 -0.00001 0.00100 -0.00010 0.00090 2.15072 D18 -2.17790 -0.00002 0.00073 -0.00020 0.00053 -2.17736 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014626 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-2.907145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000826 -0.009081 0.000550 2 6 0 -0.000825 0.009224 1.466416 3 6 0 1.267946 0.006185 2.199340 4 1 0 1.234125 -0.702376 3.039211 5 1 0 2.150357 -0.147702 1.576465 6 1 0 1.344884 0.996479 2.690609 7 6 0 -1.272199 0.028805 2.197216 8 1 0 -1.170999 0.021031 3.282972 9 1 0 -1.858217 0.903820 1.868770 10 1 0 -1.881891 -0.829560 1.864779 11 1 0 -0.974849 0.163507 -0.456123 12 1 0 0.762390 0.675372 -0.399687 13 1 0 0.363705 -1.012874 -0.296306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465982 0.000000 3 C 2.537815 1.465253 0.000000 4 H 3.351887 2.122536 1.099356 0.000000 5 H 2.668934 2.159704 1.091010 1.812944 0.000000 6 H 3.170814 2.069844 1.108128 1.737786 1.788646 7 C 2.539168 1.466576 2.540247 2.743217 3.482869 8 H 3.485452 2.160861 2.668881 2.523362 3.737919 9 H 2.789207 2.100499 3.269238 3.675918 4.154492 10 H 2.773655 2.097775 3.275954 3.332420 4.099643 11 H 1.090999 2.160713 3.479420 4.224532 3.741013 12 H 1.099383 2.123344 2.730996 3.734533 2.551290 13 H 1.107883 2.069965 2.843306 3.461172 2.729088 6 7 8 9 10 6 H 0.000000 7 C 2.833541 0.000000 8 H 2.762618 1.090489 0.000000 9 H 3.308151 1.103152 1.803206 0.000000 10 H 3.798485 1.104097 1.800040 1.733547 0.000000 11 H 3.997115 2.673344 3.746946 2.594904 2.682441 12 H 3.161066 3.361771 4.210478 3.473566 3.792736 13 H 3.731203 3.158945 4.029331 3.646671 3.121954 11 12 13 11 H 0.000000 12 H 1.811957 0.000000 13 H 1.789173 1.737760 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.040491 1.464170 0.010031 2 6 0 0.000836 -0.001246 0.000767 3 6 0 1.250230 -0.766673 -0.009381 4 1 0 1.198775 -1.592017 -0.733774 5 1 0 2.149319 -0.164151 -0.146891 6 1 0 1.308754 -1.278164 0.971893 7 6 0 -1.289099 -0.699036 -0.000077 8 1 0 -1.215961 -1.786719 -0.027729 9 1 0 -1.871443 -0.371871 0.877865 10 1 0 -1.885053 -0.334928 -0.855234 11 1 0 -0.924026 1.942715 0.186042 12 1 0 0.808206 1.831664 0.705880 13 1 0 0.416681 1.770182 -0.986083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2533832 8.2317720 4.4516193 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8506884461 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000311 0.000450 -0.003796 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554200066 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.000052379 -0.000154380 0.000007835 2 6 -0.000012473 0.000044288 0.000012722 3 6 -0.000022593 0.000003102 0.000065675 4 1 0.000006045 -0.000020329 -0.000014597 5 1 0.000019874 -0.000010174 -0.000018792 6 1 0.000017160 0.000002433 -0.000030134 7 6 -0.000005661 -0.000042448 -0.000015569 8 1 0.000007435 0.000001435 0.000006297 9 1 0.000009812 0.000023812 0.000006406 10 1 0.000001099 0.000015453 -0.000005706 11 1 0.000001282 0.000020062 0.000002615 12 1 0.000001146 0.000055290 0.000003863 13 1 0.000029254 0.000061455 -0.000020616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154380 RMS 0.000035143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055781 RMS 0.000019447 Search for a local minimum. Step number 9 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 DE= -2.04D-06 DEPred=-2.91D-07 R= 7.03D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 2.5227D-01 8.8552D-02 Trust test= 7.03D+00 RLast= 2.95D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00042 0.00588 0.01216 0.02273 0.05686 Eigenvalues --- 0.06257 0.07077 0.07943 0.07989 0.08861 Eigenvalues --- 0.15710 0.15888 0.15995 0.16002 0.16009 Eigenvalues --- 0.16046 0.16293 0.16405 0.18441 0.24926 Eigenvalues --- 0.26038 0.30068 0.32099 0.32341 0.32554 Eigenvalues --- 0.32877 0.33601 0.34216 0.34656 0.35001 Eigenvalues --- 0.36145 0.36929 0.38522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.13160063D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.03516 -5.93765 1.83845 0.41528 -0.35125 Iteration 1 RMS(Cart)= 0.01157199 RMS(Int)= 0.00009703 Iteration 2 RMS(Cart)= 0.00009901 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77030 0.00001 0.00047 -0.00022 0.00024 2.77055 R2 2.06169 0.00000 -0.00012 -0.00004 -0.00016 2.06153 R3 2.07753 0.00003 0.00079 0.00010 0.00089 2.07842 R4 2.09360 -0.00004 -0.00086 0.00000 -0.00086 2.09273 R5 2.76893 0.00002 -0.00034 0.00025 -0.00009 2.76883 R6 2.77143 -0.00002 -0.00030 -0.00004 -0.00033 2.77109 R7 2.07748 0.00000 0.00068 -0.00002 0.00067 2.07815 R8 2.06171 0.00003 -0.00021 0.00009 -0.00012 2.06159 R9 2.09406 -0.00001 -0.00059 -0.00002 -0.00061 2.09345 R10 2.06073 0.00000 0.00016 -0.00009 0.00007 2.06079 R11 2.08466 0.00001 0.00004 0.00019 0.00023 2.08488 R12 2.08644 -0.00001 -0.00008 -0.00002 -0.00010 2.08634 A1 1.99936 0.00000 0.00014 0.00011 0.00024 1.99960 A2 1.93589 -0.00004 -0.00336 -0.00051 -0.00387 1.93202 A3 1.85418 0.00006 0.00370 0.00045 0.00414 1.85833 A4 1.94832 -0.00001 -0.00221 0.00007 -0.00214 1.94618 A5 1.90085 0.00001 0.00309 0.00020 0.00328 1.90412 A6 1.81279 -0.00001 -0.00093 -0.00032 -0.00125 1.81155 A7 2.09343 0.00000 0.00006 -0.00012 -0.00006 2.09336 A8 2.09371 -0.00002 -0.00046 0.00026 -0.00020 2.09351 A9 2.09604 0.00002 0.00040 -0.00014 0.00026 2.09631 A10 1.93567 0.00000 -0.00229 -0.00037 -0.00267 1.93301 A11 1.99881 -0.00001 0.00022 0.00011 0.00033 1.99914 A12 1.85461 0.00000 0.00320 0.00008 0.00328 1.85789 A13 1.94995 0.00000 -0.00195 0.00014 -0.00181 1.94814 A14 1.81258 0.00002 -0.00136 0.00005 -0.00131 1.81127 A15 1.89970 -0.00001 0.00248 -0.00001 0.00246 1.90216 A16 1.99939 0.00000 0.00062 -0.00008 0.00054 1.99993 A17 1.89942 -0.00002 -0.00081 -0.00013 -0.00094 1.89848 A18 1.89472 0.00001 -0.00002 0.00035 0.00033 1.89506 A19 1.92986 0.00000 -0.00030 -0.00011 -0.00041 1.92945 A20 1.92356 0.00001 0.00034 0.00023 0.00058 1.92413 A21 1.80664 0.00001 0.00010 -0.00028 -0.00018 1.80647 D1 -2.97056 0.00001 -0.01522 -0.00162 -0.01684 -2.98740 D2 0.17241 0.00001 -0.01588 -0.00206 -0.01793 0.15447 D3 -0.74559 -0.00004 -0.02106 -0.00188 -0.02293 -0.76853 D4 2.39737 -0.00004 -0.02172 -0.00231 -0.02403 2.37335 D5 1.21340 -0.00004 -0.02176 -0.00225 -0.02402 1.18938 D6 -1.92681 -0.00004 -0.02242 -0.00269 -0.02511 -1.95193 D7 -2.36567 0.00001 0.01478 0.00079 0.01557 -2.35010 D8 -0.13910 -0.00001 0.01027 0.00076 0.01103 -0.12807 D9 1.95864 -0.00002 0.01575 0.00087 0.01662 1.97526 D10 0.77455 0.00001 0.01544 0.00123 0.01666 0.79121 D11 3.00112 -0.00001 0.01093 0.00119 0.01212 3.01324 D12 -1.18432 -0.00002 0.01640 0.00131 0.01771 -1.16661 D13 3.12094 0.00000 -0.00013 0.00059 0.00046 3.12140 D14 -0.99224 -0.00001 -0.00071 0.00029 -0.00042 -0.99267 D15 0.96286 -0.00001 -0.00101 0.00007 -0.00093 0.96192 D16 -0.01928 0.00000 -0.00078 0.00015 -0.00063 -0.01991 D17 2.15072 -0.00002 -0.00137 -0.00015 -0.00152 2.14921 D18 -2.17736 -0.00001 -0.00166 -0.00036 -0.00202 -2.17939 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.039213 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-7.108241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000292 -0.014155 0.000468 2 6 0 -0.001169 0.008320 1.466406 3 6 0 1.267965 0.004613 2.198602 4 1 0 1.235828 -0.713972 3.030446 5 1 0 2.150698 -0.142104 1.574569 6 1 0 1.342284 0.988380 2.702504 7 6 0 -1.272106 0.034112 2.197418 8 1 0 -1.171188 0.029565 3.283254 9 1 0 -1.854481 0.910694 1.866278 10 1 0 -1.885316 -0.822510 1.867139 11 1 0 -0.978538 0.142756 -0.456159 12 1 0 0.747994 0.686210 -0.398578 13 1 0 0.383573 -1.009080 -0.298137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466110 0.000000 3 C 2.537838 1.465204 0.000000 4 H 3.346416 2.120869 1.099709 0.000000 5 H 2.668506 2.159828 1.090945 1.812069 0.000000 6 H 3.179400 2.072033 1.107807 1.736917 1.789905 7 C 2.538982 1.466399 2.540242 2.746506 3.483472 8 H 3.485627 2.161096 2.669562 2.531894 3.739519 9 H 2.788298 2.099748 3.268193 3.680330 4.151498 10 H 2.773303 2.097827 3.276763 3.332657 4.103408 11 H 1.090914 2.160921 3.480462 4.218271 3.741273 12 H 1.099855 2.121071 2.735011 3.735865 2.558709 13 H 1.107427 2.072858 2.836094 3.448606 2.716875 6 7 8 9 10 6 H 0.000000 7 C 2.828564 0.000000 8 H 2.752116 1.090525 0.000000 9 H 3.305240 1.103273 1.803080 0.000000 10 H 3.794016 1.104044 1.800387 1.733479 0.000000 11 H 4.009794 2.671977 3.746083 2.598215 2.674266 12 H 3.171938 3.353391 4.203609 3.457288 3.787351 13 H 3.729989 3.171328 4.040103 3.657747 3.141828 11 12 13 11 H 0.000000 12 H 1.810958 0.000000 13 H 1.790822 1.736922 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.042812 1.464159 0.009067 2 6 0 0.000695 -0.001319 0.000199 3 6 0 1.248814 -0.768746 -0.008627 4 1 0 1.199793 -1.583983 -0.745068 5 1 0 2.149942 -0.166875 -0.134646 6 1 0 1.300245 -1.295216 0.964728 7 6 0 -1.290390 -0.696608 -0.000182 8 1 0 -1.219875 -1.784518 -0.027098 9 1 0 -1.871037 -0.367785 0.878415 10 1 0 -1.886470 -0.331153 -0.854608 11 1 0 -0.923622 1.944755 0.167581 12 1 0 0.795719 1.827072 0.723984 13 1 0 0.443719 1.772786 -0.976030 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2530935 8.2321933 4.4515440 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8505582820 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000650 0.001017 0.001002 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=5684669. 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) = -157.554202550 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000030709 -0.000040466 0.000040921 2 6 -0.000067661 0.000060147 -0.000135716 3 6 0.000071129 -0.000003483 0.000143743 4 1 -0.000027259 -0.000026530 -0.000024270 5 1 0.000012006 0.000002441 -0.000022369 6 1 0.000015312 0.000005161 -0.000038141 7 6 -0.000022205 -0.000060831 0.000054580 8 1 0.000026842 0.000004709 -0.000011969 9 1 0.000000554 0.000014888 0.000000647 10 1 -0.000002949 0.000016017 -0.000006697 11 1 -0.000002951 -0.000012885 0.000005027 12 1 0.000013138 0.000020744 0.000016489 13 1 0.000014754 0.000020089 -0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143743 RMS 0.000042903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090787 RMS 0.000024344 Search for a local minimum. Step number 10 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 DE= -2.48D-06 DEPred=-7.11D-07 R= 3.49D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 2.5227D-01 1.9866D-01 Trust test= 3.49D+00 RLast= 6.62D-02 DXMaxT set to 1.99D-01 ITU= 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00029 0.00303 0.01217 0.02295 0.05863 Eigenvalues --- 0.06085 0.07088 0.07937 0.07986 0.08244 Eigenvalues --- 0.15646 0.15953 0.15987 0.16005 0.16006 Eigenvalues --- 0.16092 0.16405 0.16591 0.17990 0.25547 Eigenvalues --- 0.26456 0.30072 0.32111 0.32304 0.32579 Eigenvalues --- 0.32827 0.33588 0.34157 0.34654 0.34926 Eigenvalues --- 0.36216 0.37005 0.40934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.78938233D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41322 -3.12874 2.15923 -0.10058 -0.34312 Iteration 1 RMS(Cart)= 0.01290145 RMS(Int)= 0.00011676 Iteration 2 RMS(Cart)= 0.00011885 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77055 -0.00004 0.00002 -0.00009 -0.00007 2.77048 R2 2.06153 0.00000 -0.00016 -0.00002 -0.00018 2.06135 R3 2.07842 0.00001 0.00089 0.00005 0.00094 2.07936 R4 2.09273 0.00000 -0.00077 -0.00005 -0.00082 2.09192 R5 2.76883 0.00009 0.00028 0.00015 0.00043 2.76927 R6 2.77109 0.00002 -0.00025 0.00002 -0.00023 2.77086 R7 2.07815 0.00000 0.00074 0.00003 0.00077 2.07892 R8 2.06159 0.00002 -0.00006 -0.00005 -0.00011 2.06148 R9 2.09345 -0.00001 -0.00076 -0.00001 -0.00077 2.09268 R10 2.06079 -0.00001 0.00003 -0.00003 0.00000 2.06079 R11 2.08488 0.00001 0.00029 -0.00003 0.00026 2.08514 R12 2.08634 -0.00001 -0.00007 -0.00007 -0.00014 2.08620 A1 1.99960 0.00000 0.00026 0.00016 0.00040 2.00000 A2 1.93202 -0.00004 -0.00397 -0.00027 -0.00425 1.92777 A3 1.85833 0.00003 0.00426 -0.00002 0.00423 1.86256 A4 1.94618 0.00002 -0.00185 0.00005 -0.00181 1.94437 A5 1.90412 -0.00001 0.00303 0.00016 0.00318 1.90730 A6 1.81155 -0.00001 -0.00137 -0.00010 -0.00147 1.81008 A7 2.09336 0.00001 -0.00005 0.00019 0.00014 2.09350 A8 2.09351 0.00005 0.00006 0.00024 0.00030 2.09382 A9 2.09631 -0.00006 -0.00001 -0.00043 -0.00044 2.09586 A10 1.93301 -0.00005 -0.00334 -0.00052 -0.00387 1.92913 A11 1.99914 -0.00001 0.00018 0.00007 0.00023 1.99937 A12 1.85789 0.00000 0.00388 0.00009 0.00396 1.86186 A13 1.94814 0.00002 -0.00196 0.00019 -0.00178 1.94636 A14 1.81127 0.00004 -0.00100 0.00001 -0.00098 1.81029 A15 1.90216 -0.00001 0.00265 0.00016 0.00279 1.90495 A16 1.99993 -0.00004 0.00037 -0.00029 0.00008 2.00002 A17 1.89848 -0.00001 -0.00086 0.00000 -0.00087 1.89761 A18 1.89506 0.00002 0.00042 0.00001 0.00044 1.89549 A19 1.92945 0.00001 -0.00049 0.00017 -0.00032 1.92913 A20 1.92413 0.00002 0.00062 0.00024 0.00085 1.92499 A21 1.80647 0.00000 -0.00011 -0.00011 -0.00022 1.80625 D1 -2.98740 -0.00001 -0.01716 -0.00203 -0.01919 -3.00659 D2 0.15447 0.00000 -0.01771 -0.00176 -0.01946 0.13501 D3 -0.76853 -0.00001 -0.02291 -0.00207 -0.02497 -0.79349 D4 2.37335 -0.00001 -0.02346 -0.00179 -0.02524 2.34811 D5 1.18938 -0.00003 -0.02414 -0.00232 -0.02647 1.16292 D6 -1.95193 -0.00002 -0.02468 -0.00204 -0.02674 -1.97866 D7 -2.35010 0.00001 0.01781 0.00107 0.01887 -2.33123 D8 -0.12807 0.00000 0.01236 0.00095 0.01330 -0.11477 D9 1.97526 -0.00002 0.01850 0.00126 0.01977 1.99503 D10 0.79121 0.00000 0.01836 0.00079 0.01914 0.81035 D11 3.01324 -0.00001 0.01291 0.00067 0.01357 3.02681 D12 -1.16661 -0.00002 0.01905 0.00098 0.02004 -1.14658 D13 3.12140 0.00000 0.00095 -0.00024 0.00071 3.12210 D14 -0.99267 -0.00001 -0.00010 -0.00023 -0.00034 -0.99300 D15 0.96192 -0.00001 -0.00045 -0.00036 -0.00081 0.96111 D16 -0.01991 0.00001 0.00040 0.00004 0.00043 -0.01948 D17 2.14921 -0.00001 -0.00065 0.00005 -0.00061 2.14860 D18 -2.17939 0.00000 -0.00100 -0.00008 -0.00108 -2.18047 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.043617 0.001800 NO RMS Displacement 0.012900 0.001200 NO Predicted change in Energy=-6.937167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001428 -0.019575 0.000134 2 6 0 -0.001641 0.007924 1.465950 3 6 0 1.267872 0.003166 2.197936 4 1 0 1.236711 -0.727624 3.019660 5 1 0 2.151113 -0.135082 1.572790 6 1 0 1.339225 0.978915 2.716735 7 6 0 -1.271868 0.040133 2.197697 8 1 0 -1.170269 0.039692 3.283477 9 1 0 -1.850991 0.917907 1.863573 10 1 0 -1.888596 -0.815045 1.870493 11 1 0 -0.982166 0.119675 -0.456646 12 1 0 0.732340 0.697374 -0.397782 13 1 0 0.404950 -1.004630 -0.299804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466073 0.000000 3 C 2.538105 1.465433 0.000000 4 H 3.339439 2.118623 1.100116 0.000000 5 H 2.668337 2.160142 1.090886 1.811262 0.000000 6 H 3.189711 2.074900 1.107398 1.736245 1.791301 7 C 2.539067 1.466276 2.540009 2.749189 3.483964 8 H 3.485691 2.161043 2.669132 2.540064 3.740130 9 H 2.787859 2.099111 3.267393 3.684863 4.148514 10 H 2.773520 2.097983 3.277191 3.331031 4.107338 11 H 1.090819 2.161086 3.481818 4.210229 3.741784 12 H 1.100350 2.118388 2.739794 3.736833 2.566915 13 H 1.106995 2.075685 2.828249 3.433278 2.704035 6 7 8 9 10 6 H 0.000000 7 C 2.822856 0.000000 8 H 2.738776 1.090524 0.000000 9 H 3.302890 1.103408 1.802990 0.000000 10 H 3.788568 1.103969 1.800860 1.733375 0.000000 11 H 4.024612 2.671290 3.745704 2.602969 2.666625 12 H 3.185560 3.344447 4.195728 3.440343 3.781771 13 H 3.729186 3.184456 4.051152 3.669553 3.163303 11 12 13 11 H 0.000000 12 H 1.810175 0.000000 13 H 1.792415 1.735972 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.075403 1.463093 0.008055 2 6 0 0.000430 -0.001040 -0.000006 3 6 0 1.231106 -0.796570 -0.007783 4 1 0 1.167645 -1.598133 -0.758599 5 1 0 2.146641 -0.214241 -0.120571 6 1 0 1.263513 -1.341246 0.955859 7 6 0 -1.305613 -0.667537 -0.000294 8 1 0 -1.259265 -1.756775 -0.025888 9 1 0 -1.878237 -0.325117 0.878546 10 1 0 -1.893919 -0.289157 -0.854385 11 1 0 -0.882588 1.965931 0.146952 12 1 0 0.819171 1.805976 0.742910 13 1 0 0.509082 1.765085 -0.964654 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2507581 8.2340649 4.4512848 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8484848157 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000720 0.001118 0.011331 Ang= -1.31 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=5684669. 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) = -157.554202624 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000009136 -0.000000597 0.000031503 2 6 -0.000025025 0.000023505 -0.000113812 3 6 0.000046966 0.000008369 0.000092973 4 1 -0.000022104 -0.000020238 -0.000020395 5 1 0.000014571 0.000003771 -0.000006857 6 1 0.000007287 0.000002937 -0.000025621 7 6 -0.000041450 -0.000023387 0.000052392 8 1 0.000019752 0.000000291 -0.000014708 9 1 0.000000428 0.000000373 0.000000568 10 1 -0.000003828 0.000007446 -0.000006371 11 1 -0.000003310 -0.000010757 0.000007055 12 1 -0.000000488 0.000008924 0.000012113 13 1 -0.000001935 -0.000000636 -0.000008841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113812 RMS 0.000029806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060410 RMS 0.000017910 Search for a local minimum. Step number 11 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 DE= -7.40D-08 DEPred=-6.94D-07 R= 1.07D-01 Trust test= 1.07D-01 RLast= 7.35D-02 DXMaxT set to 1.99D-01 ITU= 0 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00016 0.00239 0.01216 0.02241 0.05996 Eigenvalues --- 0.06107 0.07060 0.07957 0.07980 0.08171 Eigenvalues --- 0.15695 0.15963 0.15984 0.16004 0.16005 Eigenvalues --- 0.16109 0.16413 0.16694 0.17376 0.25442 Eigenvalues --- 0.26120 0.30240 0.32133 0.32323 0.32577 Eigenvalues --- 0.32797 0.33595 0.34119 0.34655 0.34905 Eigenvalues --- 0.36272 0.36893 0.39590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.07689481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86284 -0.89598 -0.62030 1.02495 -0.37150 Iteration 1 RMS(Cart)= 0.00989722 RMS(Int)= 0.00006618 Iteration 2 RMS(Cart)= 0.00006717 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77048 -0.00004 -0.00016 -0.00007 -0.00023 2.77025 R2 2.06135 0.00000 -0.00014 0.00000 -0.00013 2.06121 R3 2.07936 0.00000 0.00066 -0.00001 0.00065 2.08001 R4 2.09192 0.00000 -0.00054 -0.00001 -0.00055 2.09137 R5 2.76927 0.00006 0.00044 0.00003 0.00047 2.76974 R6 2.77086 0.00004 -0.00014 0.00013 -0.00001 2.77085 R7 2.07892 0.00000 0.00059 0.00003 0.00062 2.07953 R8 2.06148 0.00001 -0.00008 0.00001 -0.00007 2.06141 R9 2.09268 -0.00001 -0.00060 -0.00006 -0.00066 2.09202 R10 2.06079 -0.00001 -0.00003 -0.00002 -0.00005 2.06074 R11 2.08514 0.00000 0.00020 -0.00006 0.00014 2.08528 R12 2.08620 0.00000 -0.00010 0.00000 -0.00009 2.08610 A1 2.00000 -0.00001 0.00034 -0.00013 0.00019 2.00020 A2 1.92777 -0.00001 -0.00305 -0.00002 -0.00307 1.92470 A3 1.86256 0.00001 0.00294 0.00006 0.00301 1.86557 A4 1.94437 0.00001 -0.00113 -0.00007 -0.00121 1.94316 A5 1.90730 -0.00001 0.00218 0.00002 0.00219 1.90949 A6 1.81008 0.00000 -0.00111 0.00018 -0.00093 1.80916 A7 2.09350 0.00002 0.00014 0.00011 0.00025 2.09375 A8 2.09382 0.00003 0.00036 -0.00002 0.00034 2.09416 A9 2.09586 -0.00005 -0.00050 -0.00009 -0.00059 2.09528 A10 1.92913 -0.00004 -0.00314 -0.00028 -0.00343 1.92571 A11 1.99937 0.00001 0.00021 0.00012 0.00032 1.99969 A12 1.86186 0.00000 0.00304 0.00014 0.00317 1.86503 A13 1.94636 0.00001 -0.00126 -0.00014 -0.00141 1.94495 A14 1.81029 0.00003 -0.00072 0.00011 -0.00061 1.80967 A15 1.90495 -0.00001 0.00214 0.00008 0.00221 1.90715 A16 2.00002 -0.00003 -0.00005 -0.00010 -0.00015 1.99987 A17 1.89761 0.00000 -0.00054 0.00003 -0.00051 1.89710 A18 1.89549 0.00001 0.00033 -0.00002 0.00031 1.89580 A19 1.92913 0.00001 -0.00019 0.00005 -0.00014 1.92899 A20 1.92499 0.00001 0.00064 0.00003 0.00067 1.92566 A21 1.80625 0.00000 -0.00021 0.00002 -0.00019 1.80606 D1 -3.00659 -0.00001 -0.01399 -0.00042 -0.01441 -3.02100 D2 0.13501 0.00000 -0.01395 -0.00039 -0.01434 0.12067 D3 -0.79349 -0.00001 -0.01786 -0.00064 -0.01850 -0.81199 D4 2.34811 0.00000 -0.01782 -0.00061 -0.01843 2.32968 D5 1.16292 0.00000 -0.01906 -0.00041 -0.01947 1.14345 D6 -1.97866 0.00000 -0.01902 -0.00038 -0.01940 -1.99807 D7 -2.33123 0.00001 0.01479 0.00089 0.01567 -2.31555 D8 -0.11477 0.00000 0.01054 0.00056 0.01110 -0.10367 D9 1.99503 -0.00001 0.01552 0.00083 0.01636 2.01139 D10 0.81035 0.00000 0.01475 0.00086 0.01561 0.82596 D11 3.02681 -0.00001 0.01050 0.00053 0.01103 3.03784 D12 -1.14658 -0.00001 0.01548 0.00080 0.01629 -1.13028 D13 3.12210 0.00000 0.00079 -0.00013 0.00066 3.12277 D14 -0.99300 -0.00001 0.00008 -0.00011 -0.00003 -0.99303 D15 0.96111 -0.00001 -0.00027 -0.00008 -0.00035 0.96076 D16 -0.01948 0.00000 0.00083 -0.00010 0.00073 -0.01875 D17 2.14860 0.00000 0.00012 -0.00008 0.00004 2.14864 D18 -2.18047 0.00000 -0.00023 -0.00005 -0.00028 -2.18075 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.032762 0.001800 NO RMS Displacement 0.009897 0.001200 NO Predicted change in Energy=-1.918936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002200 -0.023686 -0.000201 2 6 0 -0.001925 0.007866 1.465411 3 6 0 1.267822 0.002295 2.197488 4 1 0 1.237228 -0.738645 3.010534 5 1 0 2.151682 -0.128729 1.571723 6 1 0 1.336488 0.971227 2.728539 7 6 0 -1.271613 0.044868 2.197857 8 1 0 -1.169156 0.047856 3.283528 9 1 0 -1.848642 0.923192 1.861315 10 1 0 -1.890777 -0.809519 1.873366 11 1 0 -0.984663 0.102338 -0.456945 12 1 0 0.720616 0.705120 -0.397570 13 1 0 0.420392 -1.001353 -0.300830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465952 0.000000 3 C 2.538399 1.465683 0.000000 4 H 3.333448 2.116644 1.100441 0.000000 5 H 2.668556 2.160552 1.090852 1.810635 0.000000 6 H 3.198118 2.077235 1.107050 1.735809 1.792392 7 C 2.539207 1.466272 2.539793 2.751113 3.484413 8 H 3.485654 2.160920 2.668412 2.546330 3.740244 9 H 2.787682 2.098791 3.267019 3.688496 4.146444 10 H 2.773898 2.098167 3.277323 3.329053 4.110467 11 H 1.090748 2.161053 3.482774 4.203268 3.742399 12 H 1.100692 2.116348 2.743670 3.737180 2.573202 13 H 1.106704 2.077615 2.822595 3.420726 2.695421 6 7 8 9 10 6 H 0.000000 7 C 2.818147 0.000000 8 H 2.727431 1.090499 0.000000 9 H 3.301430 1.103484 1.802944 0.000000 10 H 3.783862 1.103919 1.801218 1.733266 0.000000 11 H 4.036089 2.670883 3.745416 2.606643 2.661367 12 H 3.197291 3.337836 4.189716 3.428003 3.777652 13 H 3.729260 3.193885 4.058957 3.677943 3.178904 11 12 13 11 H 0.000000 12 H 1.809654 0.000000 13 H 1.793512 1.735380 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.101741 1.461744 0.007314 2 6 0 0.000281 -0.000675 -0.000012 3 6 0 1.216358 -0.818803 -0.007096 4 1 0 1.141463 -1.608616 -0.769695 5 1 0 2.143301 -0.252809 -0.109007 6 1 0 1.232764 -1.377856 0.948283 7 6 0 -1.317393 -0.643861 -0.000348 8 1 0 -1.290230 -1.733749 -0.024710 9 1 0 -1.883691 -0.290539 0.878370 10 1 0 -1.899002 -0.255481 -0.854473 11 1 0 -0.848707 1.982268 0.131546 12 1 0 0.838598 1.789245 0.756519 13 1 0 0.559580 1.757105 -0.955982 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2484155 8.2357869 4.4510198 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8461917597 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000554 0.000857 0.009136 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=5684669. 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) = -157.554203534 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000027956 -0.000016125 0.000009878 2 6 0.000021588 0.000002940 -0.000005648 3 6 -0.000020618 0.000024115 0.000014962 4 1 0.000003340 -0.000013660 -0.000004524 5 1 0.000005713 -0.000002580 0.000004983 6 1 0.000002007 0.000001330 -0.000006840 7 6 -0.000016924 -0.000009628 -0.000003926 8 1 -0.000003959 -0.000000562 0.000000232 9 1 0.000005053 0.000002455 0.000001331 10 1 0.000000411 -0.000000289 -0.000000741 11 1 -0.000003930 0.000003279 -0.000002162 12 1 -0.000007972 0.000008000 -0.000000150 13 1 -0.000012665 0.000000726 -0.000007394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027956 RMS 0.000010165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017041 RMS 0.000006228 Search for a local minimum. Step number 12 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.10D-07 DEPred=-1.92D-07 R= 4.74D+00 Trust test= 4.74D+00 RLast= 5.64D-02 DXMaxT set to 1.99D-01 ITU= 0 0 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00014 0.00217 0.01219 0.02222 0.05789 Eigenvalues --- 0.06132 0.07035 0.07478 0.07976 0.08085 Eigenvalues --- 0.15592 0.15892 0.15971 0.15992 0.16010 Eigenvalues --- 0.16115 0.16155 0.16444 0.17183 0.24698 Eigenvalues --- 0.26107 0.30002 0.32141 0.32329 0.32570 Eigenvalues --- 0.32782 0.33599 0.34098 0.34655 0.34837 Eigenvalues --- 0.36206 0.36625 0.38074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.91856697D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21193 -0.70080 0.77921 -0.50694 0.21659 Iteration 1 RMS(Cart)= 0.00178070 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77025 0.00000 0.00003 0.00000 0.00003 2.77028 R2 2.06121 0.00001 0.00003 0.00002 0.00004 2.06126 R3 2.08001 0.00000 -0.00012 0.00001 -0.00011 2.07990 R4 2.09137 0.00000 0.00009 -0.00001 0.00008 2.09144 R5 2.76974 0.00000 -0.00008 0.00001 -0.00007 2.76967 R6 2.77085 0.00001 0.00005 0.00000 0.00005 2.77090 R7 2.07953 0.00001 -0.00013 0.00003 -0.00010 2.07943 R8 2.06141 0.00000 0.00005 -0.00002 0.00003 2.06144 R9 2.09202 0.00000 0.00012 -0.00002 0.00009 2.09212 R10 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R11 2.08528 0.00000 -0.00003 0.00000 -0.00003 2.08526 R12 2.08610 0.00000 0.00002 -0.00002 0.00000 2.08611 A1 2.00020 -0.00001 -0.00012 -0.00002 -0.00014 2.00006 A2 1.92470 0.00000 0.00055 -0.00003 0.00053 1.92522 A3 1.86557 0.00002 -0.00046 0.00012 -0.00034 1.86523 A4 1.94316 0.00000 0.00016 -0.00004 0.00012 1.94329 A5 1.90949 -0.00001 -0.00040 -0.00005 -0.00045 1.90904 A6 1.80916 0.00001 0.00025 0.00003 0.00028 1.80944 A7 2.09375 0.00002 -0.00005 0.00009 0.00004 2.09379 A8 2.09416 -0.00002 -0.00011 -0.00001 -0.00013 2.09403 A9 2.09528 0.00000 0.00016 -0.00007 0.00009 2.09536 A10 1.92571 0.00000 0.00068 -0.00010 0.00058 1.92629 A11 1.99969 0.00000 -0.00006 -0.00002 -0.00007 1.99962 A12 1.86503 0.00000 -0.00063 0.00010 -0.00053 1.86450 A13 1.94495 -0.00001 0.00021 -0.00006 0.00015 1.94510 A14 1.80967 0.00001 0.00027 0.00004 0.00031 1.80998 A15 1.90715 0.00000 -0.00052 0.00005 -0.00046 1.90670 A16 1.99987 0.00000 0.00001 0.00001 0.00003 1.99990 A17 1.89710 -0.00001 0.00007 -0.00006 0.00001 1.89712 A18 1.89580 0.00000 -0.00003 0.00002 0.00000 1.89580 A19 1.92899 0.00000 0.00000 -0.00002 -0.00002 1.92896 A20 1.92566 0.00000 -0.00011 0.00002 -0.00009 1.92557 A21 1.80606 0.00000 0.00006 0.00002 0.00008 1.80614 D1 -3.02100 0.00000 0.00273 -0.00008 0.00266 -3.01834 D2 0.12067 0.00000 0.00261 -0.00007 0.00254 0.12321 D3 -0.81199 -0.00001 0.00333 -0.00017 0.00316 -0.80883 D4 2.32968 -0.00001 0.00321 -0.00017 0.00304 2.33272 D5 1.14345 0.00001 0.00364 -0.00008 0.00356 1.14701 D6 -1.99807 0.00001 0.00352 -0.00008 0.00345 -1.99462 D7 -2.31555 0.00001 -0.00336 0.00054 -0.00282 -2.31837 D8 -0.10367 0.00000 -0.00253 0.00035 -0.00218 -0.10585 D9 2.01139 0.00000 -0.00366 0.00048 -0.00318 2.00821 D10 0.82596 0.00001 -0.00324 0.00053 -0.00270 0.82326 D11 3.03784 0.00000 -0.00241 0.00035 -0.00206 3.03578 D12 -1.13028 0.00000 -0.00354 0.00048 -0.00306 -1.13335 D13 3.12277 0.00000 -0.00027 0.00002 -0.00024 3.12252 D14 -0.99303 0.00000 -0.00021 -0.00004 -0.00025 -0.99328 D15 0.96076 0.00000 -0.00011 -0.00003 -0.00014 0.96062 D16 -0.01875 0.00000 -0.00039 0.00003 -0.00036 -0.01911 D17 2.14864 0.00000 -0.00033 -0.00003 -0.00036 2.14828 D18 -2.18075 0.00000 -0.00023 -0.00002 -0.00026 -2.18101 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005689 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-7.405746D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002048 -0.023037 -0.000130 2 6 0 -0.001824 0.007802 1.465514 3 6 0 1.267847 0.002501 2.197649 4 1 0 1.237130 -0.736626 3.012265 5 1 0 2.151632 -0.129930 1.572047 6 1 0 1.337031 0.972760 2.726310 7 6 0 -1.271658 0.043968 2.197796 8 1 0 -1.169401 0.046228 3.283493 9 1 0 -1.848861 0.922365 1.861788 10 1 0 -1.890508 -0.810414 1.872686 11 1 0 -0.984283 0.105348 -0.456762 12 1 0 0.722563 0.703842 -0.397598 13 1 0 0.417632 -1.001977 -0.300845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465969 0.000000 3 C 2.538409 1.465645 0.000000 4 H 3.334561 2.116983 1.100386 0.000000 5 H 2.668615 2.160484 1.090867 1.810697 0.000000 6 H 3.196595 2.076845 1.107100 1.736015 1.792155 7 C 2.539150 1.466296 2.539844 2.750764 3.484353 8 H 3.485641 2.160963 2.668548 2.545155 3.740232 9 H 2.787696 2.098811 3.266929 3.687708 4.146712 10 H 2.773749 2.098188 3.277444 3.329595 4.110029 11 H 1.090771 2.160992 3.482610 4.204491 3.742377 12 H 1.100634 2.116695 2.743087 3.737231 2.572337 13 H 1.106745 2.077407 2.823884 3.423257 2.697212 6 7 8 9 10 6 H 0.000000 7 C 2.819085 0.000000 8 H 2.729673 1.090504 0.000000 9 H 3.301492 1.103470 1.802922 0.000000 10 H 3.784890 1.103920 1.801168 1.733313 0.000000 11 H 4.033962 2.670773 3.745299 2.605894 2.661990 12 H 3.195104 3.338926 4.190754 3.429986 3.778267 13 H 3.729417 3.192321 4.057695 3.676556 3.176231 11 12 13 11 H 0.000000 12 H 1.809702 0.000000 13 H 1.793278 1.735559 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.065760 1.463759 0.007433 2 6 0 0.000361 -0.000731 -0.000060 3 6 0 1.236164 -0.788675 -0.007210 4 1 0 1.180179 -1.581973 -0.767733 5 1 0 2.148751 -0.200147 -0.111190 6 1 0 1.267433 -1.344487 0.949747 7 6 0 -1.301172 -0.676035 -0.000349 8 1 0 -1.247333 -1.764928 -0.025085 9 1 0 -1.875778 -0.337008 0.878590 10 1 0 -1.892265 -0.301817 -0.854288 11 1 0 -0.896991 1.960541 0.134325 12 1 0 0.796509 1.809670 0.754257 13 1 0 0.512811 1.770235 -0.957504 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2486362 8.2354442 4.4510310 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8459908064 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000090 -0.000161 -0.012317 Ang= 1.41 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554203081 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000001263 0.000001181 0.000012407 2 6 -0.000000246 0.000007969 0.000000541 3 6 -0.000002901 -0.000001917 0.000004052 4 1 0.000004882 -0.000000958 -0.000008929 5 1 -0.000008811 -0.000001593 -0.000004783 6 1 0.000000282 -0.000000616 0.000000821 7 6 0.000019165 -0.000014075 -0.000002082 8 1 -0.000008150 -0.000001393 0.000003885 9 1 -0.000005455 0.000006344 0.000004541 10 1 -0.000005065 -0.000003157 0.000005275 11 1 0.000000271 0.000006831 -0.000010180 12 1 0.000004722 0.000002905 0.000002437 13 1 0.000000043 -0.000001522 -0.000007984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019165 RMS 0.000006240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024892 RMS 0.000007060 Search for a local minimum. Step number 13 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 4.54D-07 DEPred=-7.41D-09 R=-6.13D+01 Trust test=-6.13D+01 RLast= 1.02D-02 DXMaxT set to 9.93D-02 ITU= -1 0 0 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- -1.12694 0.00000 0.00205 0.01268 0.02212 Eigenvalues --- 0.05103 0.05991 0.06767 0.07051 0.07961 Eigenvalues --- 0.09484 0.14819 0.15305 0.15756 0.15938 Eigenvalues --- 0.15979 0.16013 0.16384 0.16746 0.19739 Eigenvalues --- 0.23987 0.29681 0.31781 0.32189 0.32383 Eigenvalues --- 0.32593 0.33532 0.33899 0.34494 0.34614 Eigenvalues --- 0.35433 0.36108 0.37459 Eigenvalue 2 is 3.59D-06 Eigenvector: D5 D6 D9 D3 D12 1 -0.35137 -0.33802 0.31603 -0.30768 0.30267 D4 D7 D10 D1 D2 1 -0.29433 0.27817 0.26481 -0.26201 -0.24866 Use linear search instead of GDIIS. RFO step: Lambda=-1.12694478D+00 EMin=-1.12694478D+00 I= 1 Eig= -1.13D+00 Dot1= -1.02D-05 I= 1 Stepn= -2.48D-01 RXN= 2.48D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.02D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.48D-01 in eigenvector direction(s). Step.Grad= 2.12D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.099) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10526798 RMS(Int)= 0.00490696 Iteration 2 RMS(Cart)= 0.00693310 RMS(Int)= 0.00042321 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00042297 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77028 0.00000 0.00000 0.00746 0.00746 2.77774 R2 2.06126 0.00000 0.00000 -0.00655 -0.00655 2.05471 R3 2.07990 0.00000 0.00000 0.01079 0.01079 2.09069 R4 2.09144 0.00001 0.00000 0.02749 0.02749 2.11893 R5 2.76967 -0.00001 0.00000 -0.01720 -0.01720 2.75246 R6 2.77090 0.00001 0.00000 -0.02155 -0.02155 2.74935 R7 2.07943 -0.00001 0.00000 -0.03410 -0.03410 2.04533 R8 2.06144 0.00000 0.00000 -0.02293 -0.02293 2.03851 R9 2.09212 0.00000 0.00000 0.01241 0.01241 2.10452 R10 2.06075 0.00000 0.00000 0.00435 0.00435 2.06510 R11 2.08526 0.00001 0.00000 0.02508 0.02508 2.11033 R12 2.08611 0.00000 0.00000 0.01204 0.01204 2.09815 A1 2.00006 0.00002 0.00000 0.08129 0.08121 2.08126 A2 1.92522 -0.00001 0.00000 -0.03582 -0.03665 1.88858 A3 1.86523 0.00000 0.00000 -0.04189 -0.04256 1.82267 A4 1.94329 0.00000 0.00000 0.00398 0.00373 1.94702 A5 1.90904 -0.00001 0.00000 0.00859 0.00872 1.91776 A6 1.80944 0.00000 0.00000 -0.02869 -0.03064 1.77879 A7 2.09379 -0.00002 0.00000 -0.12809 -0.12809 1.96570 A8 2.09403 0.00002 0.00000 0.11638 0.11637 2.21040 A9 2.09536 0.00000 0.00000 0.01172 0.01171 2.10707 A10 1.92629 0.00001 0.00000 0.03074 0.03101 1.95729 A11 1.99962 -0.00001 0.00000 -0.06170 -0.06158 1.93804 A12 1.86450 0.00000 0.00000 0.00026 0.00015 1.86465 A13 1.94510 0.00000 0.00000 0.03144 0.03185 1.97696 A14 1.80998 0.00000 0.00000 -0.02707 -0.02703 1.78296 A15 1.90670 0.00000 0.00000 0.02858 0.02832 1.93502 A16 1.99990 0.00001 0.00000 0.01733 0.01712 2.01701 A17 1.89712 0.00000 0.00000 0.02880 0.02852 1.92563 A18 1.89580 0.00001 0.00000 0.01688 0.01673 1.91253 A19 1.92896 -0.00001 0.00000 -0.02064 -0.02094 1.90803 A20 1.92557 -0.00001 0.00000 -0.02418 -0.02426 1.90131 A21 1.80614 0.00000 0.00000 -0.02101 -0.02124 1.78490 D1 -3.01834 0.00000 0.00000 -0.00005 -0.00017 -3.01851 D2 0.12321 0.00000 0.00000 0.00437 0.00422 0.12743 D3 -0.80883 0.00000 0.00000 0.04020 0.03943 -0.76941 D4 2.33272 0.00000 0.00000 0.04461 0.04382 2.37654 D5 1.14701 0.00000 0.00000 -0.03229 -0.03135 1.11565 D6 -1.99462 0.00000 0.00000 -0.02788 -0.02697 -2.02159 D7 -2.31837 0.00000 0.00000 -0.00978 -0.00980 -2.32817 D8 -0.10585 0.00000 0.00000 0.00948 0.00906 -0.09679 D9 2.00821 0.00000 0.00000 0.00705 0.00701 2.01522 D10 0.82326 0.00000 0.00000 -0.01419 -0.01390 0.80936 D11 3.03578 0.00000 0.00000 0.00506 0.00496 3.04074 D12 -1.13335 0.00000 0.00000 0.00263 0.00291 -1.13043 D13 3.12252 0.00000 0.00000 0.00205 0.00182 3.12435 D14 -0.99328 0.00000 0.00000 0.00995 0.00981 -0.98347 D15 0.96062 0.00000 0.00000 0.00826 0.00817 0.96879 D16 -0.01911 0.00000 0.00000 0.00646 0.00653 -0.01257 D17 2.14828 0.00000 0.00000 0.01436 0.01452 2.16280 D18 -2.18101 0.00000 0.00000 0.01267 0.01289 -2.16812 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.292554 0.001800 NO RMS Displacement 0.108561 0.001200 NO Predicted change in Energy=-3.473083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040159 -0.015508 0.006750 2 6 0 -0.070776 0.011391 1.472225 3 6 0 1.227201 -0.006587 2.132866 4 1 0 1.262381 -0.722603 2.943761 5 1 0 2.024314 -0.133646 1.417234 6 1 0 1.328444 0.962882 2.671502 7 6 0 -1.300102 0.046715 2.249547 8 1 0 -1.172034 0.045846 3.334821 9 1 0 -1.922441 0.924807 1.951625 10 1 0 -1.946654 -0.808990 1.962337 11 1 0 -0.855742 0.110967 -0.596240 12 1 0 0.835151 0.693186 -0.292810 13 1 0 0.515350 -1.005629 -0.219404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469914 0.000000 3 C 2.435060 1.456541 0.000000 4 H 3.258810 2.116948 1.082343 0.000000 5 H 2.437272 2.100824 1.078732 1.804908 0.000000 6 H 3.117343 2.073986 1.113665 1.708610 1.805491 7 C 2.613486 1.454895 2.530556 2.764073 3.431765 8 H 3.542489 2.164074 2.683984 2.582599 3.731755 9 H 2.918652 2.119627 3.289466 3.720401 4.121016 10 H 2.898509 2.105267 3.278152 3.356868 4.064703 11 H 1.087304 2.214641 3.435184 4.208668 3.522589 12 H 1.106344 2.097832 2.554856 3.558423 2.240984 13 H 1.121291 2.059000 2.652921 3.262479 2.390797 6 7 8 9 10 6 H 0.000000 7 C 2.815433 0.000000 8 H 2.744692 1.092804 0.000000 9 H 3.329854 1.116741 1.802475 0.000000 10 H 3.790608 1.110293 1.792901 1.733999 0.000000 11 H 4.021761 2.880988 3.944303 2.879549 2.929629 12 H 3.017154 3.382427 4.196135 3.563068 3.883383 13 H 3.590751 3.240218 4.072515 3.792463 3.295470 11 12 13 11 H 0.000000 12 H 1.813882 0.000000 13 H 1.807951 1.730212 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046936 1.016747 0.011086 2 6 0 -0.044261 0.031936 0.001747 3 6 0 0.440539 -1.341505 -0.010152 4 1 0 -0.072726 -1.948987 -0.744312 5 1 0 1.514461 -1.372341 -0.107122 6 1 0 0.115208 -1.806722 0.947961 7 6 0 -1.471014 0.316689 -0.001611 8 1 0 -2.126336 -0.557489 -0.025814 9 1 0 -1.740974 0.956765 0.872766 10 1 0 -1.716967 0.975295 -0.860968 11 1 0 0.810417 2.070546 0.136767 12 1 0 1.808951 0.681468 0.739727 13 1 0 1.574767 0.858262 -0.965423 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9509120 7.7338545 4.4802445 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.2292051940 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936972 0.000559 0.000577 0.349403 Ang= 40.90 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=5684669. 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) = -157.549106324 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.001280773 -0.005589229 -0.002152824 2 6 0.008462038 0.000487883 -0.006061789 3 6 -0.003030333 0.012123614 0.007580949 4 1 0.000674742 -0.009696004 0.007309121 5 1 0.010872661 -0.000541710 0.001350034 6 1 0.001251084 -0.001899291 -0.003925558 7 6 -0.016961444 0.002845252 -0.002732930 8 1 0.003260647 0.000075165 -0.001779882 9 1 0.005633885 -0.005560498 -0.000039385 10 1 0.002912028 0.002181812 -0.000944286 11 1 -0.003882966 0.000240228 0.002289407 12 1 -0.004761026 -0.001020276 -0.000802784 13 1 -0.005712087 0.006353054 -0.000090074 ------------------------------------------------------------------- Cartesian Forces: Max 0.016961444 RMS 0.005454061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027774537 RMS 0.006656807 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 ITU= 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03947527 RMS(Int)= 0.00048226 Iteration 2 RMS(Cart)= 0.00063134 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77774 -0.00023 0.00000 -0.00042 -0.00042 2.77732 R2 2.05471 0.00196 0.00000 0.00353 0.00353 2.05824 R3 2.09069 -0.00386 0.00000 -0.00695 -0.00695 2.08374 R4 2.11893 -0.00802 0.00000 -0.01443 -0.01443 2.10450 R5 2.75246 0.01429 0.00000 0.02573 0.02573 2.77819 R6 2.74935 0.00141 0.00000 0.00254 0.00254 2.75189 R7 2.04533 0.01191 0.00000 0.02144 0.02144 2.06677 R8 2.03851 0.00721 0.00000 0.01297 0.01297 2.05148 R9 2.10452 -0.00344 0.00000 -0.00620 -0.00620 2.09832 R10 2.06510 -0.00138 0.00000 -0.00249 -0.00249 2.06261 R11 2.11033 -0.00750 0.00000 -0.01351 -0.01351 2.09683 R12 2.09815 -0.00314 0.00000 -0.00565 -0.00565 2.09250 A1 2.08126 -0.00805 0.00000 -0.01450 -0.01449 2.06677 A2 1.88858 0.00433 0.00000 0.00779 0.00778 1.89636 A3 1.82267 0.00376 0.00000 0.00677 0.00675 1.82942 A4 1.94702 0.00047 0.00000 0.00085 0.00086 1.94788 A5 1.91776 0.00000 0.00000 0.00000 0.00001 1.91777 A6 1.77879 0.00100 0.00000 0.00180 0.00175 1.78054 A7 1.96570 0.02777 0.00000 0.05000 0.05000 2.01570 A8 2.21040 -0.02343 0.00000 -0.04219 -0.04219 2.16822 A9 2.10707 -0.00434 0.00000 -0.00781 -0.00781 2.09926 A10 1.95729 -0.00325 0.00000 -0.00584 -0.00584 1.95145 A11 1.93804 0.01148 0.00000 0.02067 0.02066 1.95871 A12 1.86465 -0.00099 0.00000 -0.00179 -0.00180 1.86285 A13 1.97696 -0.00493 0.00000 -0.00888 -0.00887 1.96808 A14 1.78296 0.00171 0.00000 0.00308 0.00308 1.78603 A15 1.93502 -0.00499 0.00000 -0.00899 -0.00901 1.92601 A16 2.01701 -0.00347 0.00000 -0.00624 -0.00625 2.01076 A17 1.92563 -0.00241 0.00000 -0.00434 -0.00435 1.92128 A18 1.91253 -0.00151 0.00000 -0.00271 -0.00272 1.90981 A19 1.90803 0.00333 0.00000 0.00600 0.00599 1.91401 A20 1.90131 0.00312 0.00000 0.00561 0.00561 1.90692 A21 1.78490 0.00163 0.00000 0.00294 0.00293 1.78783 D1 -3.01851 -0.00013 0.00000 -0.00023 -0.00023 -3.01874 D2 0.12743 -0.00015 0.00000 -0.00028 -0.00028 0.12716 D3 -0.76941 -0.00222 0.00000 -0.00399 -0.00402 -0.77342 D4 2.37654 -0.00225 0.00000 -0.00405 -0.00407 2.37247 D5 1.11565 0.00215 0.00000 0.00386 0.00388 1.11954 D6 -2.02159 0.00212 0.00000 0.00381 0.00383 -2.01775 D7 -2.32817 -0.00026 0.00000 -0.00047 -0.00047 -2.32864 D8 -0.09679 -0.00016 0.00000 -0.00029 -0.00030 -0.09709 D9 2.01522 -0.00017 0.00000 -0.00031 -0.00031 2.01491 D10 0.80936 -0.00030 0.00000 -0.00053 -0.00053 0.80883 D11 3.04074 -0.00019 0.00000 -0.00035 -0.00036 3.04038 D12 -1.13043 -0.00021 0.00000 -0.00037 -0.00037 -1.13080 D13 3.12435 0.00027 0.00000 0.00048 0.00048 3.12482 D14 -0.98347 0.00006 0.00000 0.00010 0.00011 -0.98336 D15 0.96879 -0.00010 0.00000 -0.00018 -0.00018 0.96862 D16 -0.01257 0.00017 0.00000 0.00030 0.00030 -0.01227 D17 2.16280 -0.00004 0.00000 -0.00007 -0.00007 2.16272 D18 -2.16812 -0.00020 0.00000 -0.00035 -0.00035 -2.16848 Item Value Threshold Converged? Maximum Force 0.027775 0.000450 NO RMS Force 0.006657 0.000300 NO Maximum Displacement 0.106515 0.001800 NO RMS Displacement 0.039546 0.001200 NO Predicted change in Energy=-1.979484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017352 -0.016033 -0.000898 2 6 0 -0.049872 0.011407 1.467000 3 6 0 1.246527 -0.004394 2.160150 4 1 0 1.260069 -0.727967 2.980160 5 1 0 2.077723 -0.131997 1.473600 6 1 0 1.333987 0.963796 2.696728 7 6 0 -1.289900 0.046576 2.229707 8 1 0 -1.168619 0.047322 3.314436 9 1 0 -1.901934 0.919396 1.921814 10 1 0 -1.928368 -0.808497 1.934187 11 1 0 -0.905894 0.111418 -0.564522 12 1 0 0.795862 0.691391 -0.331578 13 1 0 0.478320 -0.999588 -0.246572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469693 0.000000 3 C 2.486189 1.470156 0.000000 4 H 3.307250 2.133606 1.093690 0.000000 5 H 2.536281 2.132433 1.085597 1.814790 0.000000 6 H 3.157654 2.081908 1.110385 1.716933 1.802761 7 C 2.586199 1.456237 2.537892 2.768652 3.456077 8 H 3.521645 2.160070 2.677308 2.571252 3.736250 9 H 2.873239 2.112210 3.289832 3.719161 4.140530 10 H 2.856288 2.102202 3.282925 3.356586 4.088833 11 H 1.089173 2.206775 3.474215 4.238011 3.621486 12 H 1.102667 2.100601 2.626009 3.632860 2.362160 13 H 1.113655 2.058501 2.715302 3.331172 2.503955 6 7 8 9 10 6 H 0.000000 7 C 2.818542 0.000000 8 H 2.735786 1.091488 0.000000 9 H 3.327709 1.109594 1.799350 0.000000 10 H 3.790178 1.107305 1.792967 1.728139 0.000000 11 H 4.047143 2.821238 3.888374 2.797640 2.852235 12 H 3.087785 3.365467 4.191351 3.522479 3.847698 13 H 3.640062 3.217610 4.060690 3.748333 3.253363 11 12 13 11 H 0.000000 12 H 1.812899 0.000000 13 H 1.803184 1.722634 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035996 1.036452 0.009770 2 6 0 -0.029028 0.023704 0.001924 3 6 0 0.426948 -1.373910 -0.008925 4 1 0 -0.110562 -1.970941 -0.751080 5 1 0 1.505189 -1.453316 -0.106970 6 1 0 0.091763 -1.826989 0.947802 7 6 0 -1.452313 0.331730 -0.000851 8 1 0 -2.115463 -0.534914 -0.023391 9 1 0 -1.705074 0.972794 0.868832 10 1 0 -1.684570 0.991744 -0.859082 11 1 0 0.756462 2.081635 0.135277 12 1 0 1.806710 0.732122 0.737270 13 1 0 1.565928 0.900011 -0.960170 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6062903 7.9191475 4.4501708 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8750229406 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.58D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000171 -0.000224 0.002034 Ang= 0.24 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=5684669. 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) = -157.552163888 A.U. after 11 cycles NFock= 11 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 0.002590575 -0.003311368 0.000954637 2 6 0.009669651 -0.000012756 -0.002506322 3 6 -0.005757360 0.005879455 0.002525551 4 1 -0.000205548 -0.004563560 0.001326279 5 1 0.005352267 -0.000288457 0.001951902 6 1 0.000861322 -0.000550286 -0.002878191 7 6 -0.011467005 0.001264192 -0.000406325 8 1 0.002157918 0.000056372 -0.000751834 9 1 0.003197994 -0.002295672 -0.000621106 10 1 0.001892297 0.000749391 -0.000977070 11 1 -0.002450427 0.000173463 0.002913695 12 1 -0.002467697 0.000448523 -0.000951779 13 1 -0.003373987 0.002450704 -0.000579437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011467005 RMS 0.003418907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014705341 RMS 0.003615036 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 12 ITU= 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03993687 RMS(Int)= 0.00065255 Iteration 2 RMS(Cart)= 0.00081512 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77732 -0.00259 0.00000 -0.00881 -0.00881 2.76851 R2 2.05824 0.00060 0.00000 0.00203 0.00203 2.06026 R3 2.08374 -0.00117 0.00000 -0.00399 -0.00399 2.07975 R4 2.10450 -0.00344 0.00000 -0.01168 -0.01168 2.09282 R5 2.77819 0.00160 0.00000 0.00543 0.00543 2.78362 R6 2.75189 0.00214 0.00000 0.00729 0.00729 2.75918 R7 2.06677 0.00401 0.00000 0.01363 0.01363 2.08040 R8 2.05148 0.00290 0.00000 0.00987 0.00987 2.06136 R9 2.09832 -0.00181 0.00000 -0.00615 -0.00615 2.09218 R10 2.06261 -0.00050 0.00000 -0.00170 -0.00170 2.06091 R11 2.09683 -0.00340 0.00000 -0.01156 -0.01156 2.08527 R12 2.09250 -0.00141 0.00000 -0.00481 -0.00481 2.08769 A1 2.06677 -0.00720 0.00000 -0.02447 -0.02446 2.04231 A2 1.89636 0.00344 0.00000 0.01169 0.01166 1.90801 A3 1.82942 0.00322 0.00000 0.01095 0.01091 1.84034 A4 1.94788 0.00072 0.00000 0.00246 0.00247 1.95035 A5 1.91777 0.00024 0.00000 0.00080 0.00081 1.91858 A6 1.78054 0.00085 0.00000 0.00288 0.00276 1.78330 A7 2.01570 0.01471 0.00000 0.05000 0.05000 2.06570 A8 2.16822 -0.01367 0.00000 -0.04648 -0.04648 2.12174 A9 2.09926 -0.00104 0.00000 -0.00352 -0.00352 2.09574 A10 1.95145 -0.00305 0.00000 -0.01036 -0.01034 1.94111 A11 1.95871 0.00692 0.00000 0.02354 0.02356 1.98226 A12 1.86285 -0.00075 0.00000 -0.00255 -0.00256 1.86029 A13 1.96808 -0.00279 0.00000 -0.00949 -0.00945 1.95864 A14 1.78603 0.00214 0.00000 0.00728 0.00727 1.79330 A15 1.92601 -0.00299 0.00000 -0.01017 -0.01018 1.91583 A16 2.01076 -0.00200 0.00000 -0.00679 -0.00681 2.00395 A17 1.92128 -0.00217 0.00000 -0.00739 -0.00741 1.91387 A18 1.90981 -0.00157 0.00000 -0.00534 -0.00536 1.90445 A19 1.91401 0.00239 0.00000 0.00813 0.00810 1.92212 A20 1.90692 0.00225 0.00000 0.00764 0.00763 1.91455 A21 1.78783 0.00154 0.00000 0.00525 0.00523 1.79306 D1 -3.01874 -0.00001 0.00000 -0.00002 -0.00002 -3.01876 D2 0.12716 -0.00005 0.00000 -0.00019 -0.00019 0.12697 D3 -0.77342 -0.00189 0.00000 -0.00641 -0.00647 -0.77989 D4 2.37247 -0.00193 0.00000 -0.00658 -0.00663 2.36584 D5 1.11954 0.00184 0.00000 0.00627 0.00633 1.12586 D6 -2.01775 0.00180 0.00000 0.00610 0.00616 -2.01159 D7 -2.32864 0.00029 0.00000 0.00100 0.00101 -2.32763 D8 -0.09709 -0.00031 0.00000 -0.00107 -0.00109 -0.09818 D9 2.01491 -0.00037 0.00000 -0.00125 -0.00125 2.01366 D10 0.80883 0.00030 0.00000 0.00103 0.00106 0.80989 D11 3.04038 -0.00030 0.00000 -0.00103 -0.00105 3.03934 D12 -1.13080 -0.00036 0.00000 -0.00121 -0.00121 -1.13201 D13 3.12482 0.00019 0.00000 0.00065 0.00065 3.12547 D14 -0.98336 0.00008 0.00000 0.00028 0.00028 -0.98308 D15 0.96862 -0.00007 0.00000 -0.00023 -0.00023 0.96839 D16 -0.01227 0.00011 0.00000 0.00036 0.00036 -0.01191 D17 2.16272 0.00000 0.00000 -0.00001 -0.00001 2.16272 D18 -2.16848 -0.00015 0.00000 -0.00052 -0.00052 -2.16900 Item Value Threshold Converged? Maximum Force 0.014705 0.000450 NO RMS Force 0.003615 0.000300 NO Maximum Displacement 0.104994 0.001800 NO RMS Displacement 0.039898 0.001200 NO Predicted change in Energy=-5.285941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001737 -0.016950 -0.001142 2 6 0 -0.023363 0.011102 1.463463 3 6 0 1.262175 -0.002117 2.182511 4 1 0 1.250640 -0.732768 3.005919 5 1 0 2.126208 -0.130461 1.529160 6 1 0 1.336163 0.965466 2.715477 7 6 0 -1.278383 0.046132 2.208833 8 1 0 -1.166567 0.048817 3.293669 9 1 0 -1.877321 0.915118 1.886656 10 1 0 -1.905833 -0.809579 1.901324 11 1 0 -0.955597 0.112318 -0.513075 12 1 0 0.757013 0.690955 -0.367735 13 1 0 0.441854 -0.995203 -0.270848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465033 0.000000 3 C 2.523100 1.473029 0.000000 4 H 3.335155 2.134384 1.100902 0.000000 5 H 2.623520 2.155229 1.090822 1.819399 0.000000 6 H 3.183573 2.080063 1.107133 1.725013 1.797937 7 C 2.552997 1.460096 2.541153 2.763691 3.476260 8 H 3.495273 2.158239 2.671340 2.556671 3.740054 9 H 2.819636 2.105587 3.284096 3.708425 4.153226 10 H 2.805926 2.099746 3.281362 3.345048 4.105735 11 H 1.090245 2.187694 3.492534 4.238510 3.705022 12 H 1.100555 2.103443 2.690594 3.694888 2.479442 13 H 1.107472 2.058376 2.770943 3.385294 2.612443 6 7 8 9 10 6 H 0.000000 7 C 2.817395 0.000000 8 H 2.727308 1.090587 0.000000 9 H 3.319029 1.103477 1.798704 0.000000 10 H 3.784728 1.104760 1.794988 1.724995 0.000000 11 H 4.050132 2.741779 3.813115 2.693097 2.753573 12 H 3.149122 3.346242 4.185497 3.474513 3.806702 13 H 3.682683 3.192556 4.047565 3.699016 3.203814 11 12 13 11 H 0.000000 12 H 1.813553 0.000000 13 H 1.799485 1.718092 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.954050 1.111852 0.008553 2 6 0 -0.012116 0.010580 0.001957 3 6 0 0.500946 -1.370175 -0.007986 4 1 0 -0.021542 -1.983978 -0.757811 5 1 0 1.585467 -1.431907 -0.107465 6 1 0 0.185736 -1.831356 0.947889 7 6 0 -1.451361 0.256447 -0.000114 8 1 0 -2.069201 -0.642004 -0.021085 9 1 0 -1.722086 0.883341 0.866704 10 1 0 -1.706570 0.903922 -0.858098 11 1 0 0.556133 2.119001 0.134837 12 1 0 1.749976 0.893619 0.736630 13 1 0 1.492973 1.037140 -0.956058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3547484 8.1317911 4.4459424 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8280558292 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.000006 -0.000219 -0.029465 Ang= 3.38 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=5684669. 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) = -157.553693643 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.003583106 -0.000956434 0.000537957 2 6 0.005292260 -0.000242623 0.000698230 3 6 -0.004124556 0.001088981 -0.000125791 4 1 -0.000284576 -0.001012882 -0.001745619 5 1 0.001005501 -0.000162813 0.001843615 6 1 0.000577155 0.000702822 -0.001261990 7 6 -0.005169187 -0.000219795 0.001555135 8 1 0.000881594 0.000058517 -0.000002580 9 1 0.000980015 0.000485579 -0.000836950 10 1 0.000935937 -0.000355133 -0.000676987 11 1 -0.000993874 0.000077814 0.002211531 12 1 -0.001135124 0.001299761 -0.001094254 13 1 -0.001548250 -0.000763792 -0.001102298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292260 RMS 0.001749737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859515 RMS 0.001594896 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 12 ITU= 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04346716 RMS(Int)= 0.00120864 Iteration 2 RMS(Cart)= 0.00134838 RMS(Int)= 0.00012798 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00012798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76851 -0.00055 0.00000 -0.00564 -0.00564 2.76287 R2 2.06026 -0.00016 0.00000 -0.00168 -0.00168 2.05858 R3 2.07975 0.00042 0.00000 0.00434 0.00434 2.08408 R4 2.09282 0.00032 0.00000 0.00333 0.00333 2.09615 R5 2.78362 -0.00310 0.00000 -0.03192 -0.03192 2.75170 R6 2.75918 0.00206 0.00000 0.02116 0.02116 2.78034 R7 2.08040 -0.00063 0.00000 -0.00644 -0.00644 2.07396 R8 2.06136 -0.00029 0.00000 -0.00301 -0.00301 2.05835 R9 2.09218 0.00005 0.00000 0.00047 0.00047 2.09265 R10 2.06091 0.00008 0.00000 0.00086 0.00086 2.06177 R11 2.08527 0.00010 0.00000 0.00101 0.00101 2.08628 R12 2.08769 -0.00007 0.00000 -0.00069 -0.00069 2.08701 A1 2.04231 -0.00486 0.00000 -0.05000 -0.04993 1.99238 A2 1.90801 0.00242 0.00000 0.02491 0.02470 1.93271 A3 1.84034 0.00242 0.00000 0.02490 0.02469 1.86502 A4 1.95035 0.00025 0.00000 0.00259 0.00263 1.95298 A5 1.91858 -0.00008 0.00000 -0.00080 -0.00071 1.91787 A6 1.78330 0.00068 0.00000 0.00704 0.00645 1.78975 A7 2.06570 0.00465 0.00000 0.04787 0.04787 2.11357 A8 2.12174 -0.00453 0.00000 -0.04665 -0.04665 2.07509 A9 2.09574 -0.00012 0.00000 -0.00122 -0.00122 2.09452 A10 1.94111 -0.00200 0.00000 -0.02062 -0.02054 1.92057 A11 1.98226 0.00294 0.00000 0.03023 0.03029 2.01255 A12 1.86029 -0.00024 0.00000 -0.00252 -0.00253 1.85776 A13 1.95864 -0.00117 0.00000 -0.01204 -0.01192 1.94672 A14 1.79330 0.00164 0.00000 0.01692 0.01692 1.81022 A15 1.91583 -0.00128 0.00000 -0.01317 -0.01320 1.90263 A16 2.00395 -0.00051 0.00000 -0.00525 -0.00529 1.99865 A17 1.91387 -0.00160 0.00000 -0.01644 -0.01651 1.89736 A18 1.90445 -0.00128 0.00000 -0.01321 -0.01327 1.89118 A19 1.92212 0.00118 0.00000 0.01214 0.01209 1.93420 A20 1.91455 0.00113 0.00000 0.01159 0.01156 1.92610 A21 1.79306 0.00126 0.00000 0.01298 0.01288 1.80593 D1 -3.01876 0.00006 0.00000 0.00058 0.00056 -3.01820 D2 0.12697 0.00000 0.00000 0.00000 -0.00002 0.12695 D3 -0.77989 -0.00147 0.00000 -0.01516 -0.01543 -0.79532 D4 2.36584 -0.00153 0.00000 -0.01574 -0.01601 2.34983 D5 1.12586 0.00144 0.00000 0.01482 0.01511 1.14097 D6 -2.01159 0.00138 0.00000 0.01423 0.01452 -1.99707 D7 -2.32763 0.00050 0.00000 0.00512 0.00516 -2.32248 D8 -0.09818 -0.00038 0.00000 -0.00390 -0.00397 -0.10215 D9 2.01366 -0.00036 0.00000 -0.00366 -0.00366 2.01000 D10 0.80989 0.00054 0.00000 0.00558 0.00563 0.81552 D11 3.03934 -0.00033 0.00000 -0.00344 -0.00349 3.03585 D12 -1.13201 -0.00031 0.00000 -0.00320 -0.00318 -1.13519 D13 3.12547 0.00012 0.00000 0.00128 0.00127 3.12674 D14 -0.98308 0.00002 0.00000 0.00024 0.00021 -0.98288 D15 0.96839 0.00002 0.00000 0.00017 0.00020 0.96859 D16 -0.01191 0.00006 0.00000 0.00057 0.00058 -0.01134 D17 2.16272 -0.00005 0.00000 -0.00046 -0.00049 2.16223 D18 -2.16900 -0.00005 0.00000 -0.00053 -0.00049 -2.16949 Item Value Threshold Converged? Maximum Force 0.004860 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.154594 0.001800 NO RMS Displacement 0.043427 0.001200 NO Predicted change in Energy=-2.422808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009493 -0.019119 0.002865 2 6 0 0.011782 0.009881 1.464472 3 6 0 1.269221 0.000224 2.198700 4 1 0 1.224593 -0.736068 3.011332 5 1 0 2.162989 -0.129843 1.589863 6 1 0 1.330978 0.971331 2.727308 7 6 0 -1.265714 0.044789 2.193508 8 1 0 -1.166874 0.050280 3.280053 9 1 0 -1.846968 0.917457 1.847918 10 1 0 -1.875818 -0.816160 1.867572 11 1 0 -0.999727 0.113772 -0.431267 12 1 0 0.720960 0.695132 -0.412541 13 1 0 0.409324 -0.998846 -0.305570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462049 0.000000 3 C 2.541097 1.456138 0.000000 4 H 3.329843 2.102410 1.097492 0.000000 5 H 2.692675 2.159384 1.089230 1.807947 0.000000 6 H 3.193813 2.063837 1.107380 1.734128 1.788466 7 C 2.526083 1.471295 2.535332 2.734996 3.485813 8 H 3.476249 2.164993 2.665781 2.531732 3.738606 9 H 2.767256 2.103729 3.267261 3.677249 4.152491 10 H 2.756007 2.099492 3.266098 3.305624 4.106108 11 H 1.089355 2.151225 3.475305 4.185847 3.761262 12 H 1.102850 2.120302 2.757185 3.744982 2.601856 13 H 1.109236 2.075721 2.830006 3.425719 2.724551 6 7 8 9 10 6 H 0.000000 7 C 2.808244 0.000000 8 H 2.719031 1.091044 0.000000 9 H 3.297813 1.104010 1.807079 0.000000 10 H 3.770652 1.104397 1.802337 1.733968 0.000000 11 H 4.017984 2.639120 3.715625 2.560940 2.630014 12 H 3.210462 3.340855 4.197023 3.428316 3.771760 13 H 3.732211 3.184387 4.054843 3.660680 3.158765 11 12 13 11 H 0.000000 12 H 1.816341 0.000000 13 H 1.799762 1.725723 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 -0.919732 1.136468 0.008118 2 6 0 0.009264 0.007526 0.001520 3 6 0 1.449925 0.219057 -0.007912 4 1 0 1.919323 -0.422594 -0.764509 5 1 0 1.767700 1.255888 -0.110001 6 1 0 1.831979 -0.182638 0.950715 7 6 0 -0.533672 -1.359926 -0.000031 8 1 0 0.221737 -2.146910 -0.019791 9 1 0 -1.200022 -1.477394 0.872332 10 1 0 -1.217211 -1.461778 -0.861481 11 1 0 -1.963831 0.853840 0.137242 12 1 0 -0.605458 1.896489 0.742881 13 1 0 -0.788929 1.666343 -0.957558 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3182231 8.2246053 4.4665757 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.0259083849 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.88D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.771748 -0.000305 -0.000338 -0.635928 Ang= -78.98 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=5684669. 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) = -157.554023358 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.004758588 -0.000770548 -0.002229769 2 6 -0.008020726 0.000002505 -0.000438155 3 6 0.003235440 0.001542636 0.001692019 4 1 0.000530093 -0.001038928 0.001732468 5 1 0.000509518 -0.000383219 -0.001265345 6 1 0.000226979 -0.000046339 0.000478927 7 6 0.001679293 0.000118442 -0.000493511 8 1 -0.000367606 0.000127984 -0.000341993 9 1 0.000467271 -0.000351468 0.000665217 10 1 0.000244387 0.000111927 0.000418708 11 1 -0.000044045 -0.000034839 -0.001438118 12 1 -0.001620880 0.000243471 0.000739206 13 1 -0.001598314 0.000478377 0.000480345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008020726 RMS 0.001810181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217460 RMS 0.001221584 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 ITU= 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99933. Iteration 1 RMS(Cart)= 0.01455288 RMS(Int)= 0.00014793 Iteration 2 RMS(Cart)= 0.00016764 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76287 0.00243 0.00737 0.00000 0.00737 2.77024 R2 2.05858 0.00061 0.00263 0.00000 0.00263 2.06121 R3 2.08408 -0.00119 -0.00407 0.00000 -0.00407 2.08001 R4 2.09615 -0.00116 -0.00478 0.00000 -0.00478 2.09137 R5 2.75170 0.00522 0.01803 0.00000 0.01803 2.76973 R6 2.78034 -0.00163 -0.00949 0.00000 -0.00949 2.77086 R7 2.07396 0.00196 0.00557 0.00000 0.00557 2.07953 R8 2.05835 0.00117 0.00306 0.00000 0.00306 2.06141 R9 2.09265 0.00020 -0.00062 0.00000 -0.00062 2.09202 R10 2.06177 -0.00037 -0.00103 0.00000 -0.00103 2.06075 R11 2.08628 -0.00073 -0.00099 0.00000 -0.00099 2.08528 R12 2.08701 -0.00034 -0.00090 0.00000 -0.00090 2.08610 A1 1.99238 0.00167 0.00781 0.00000 0.00781 2.00019 A2 1.93271 -0.00075 -0.00801 0.00000 -0.00801 1.92470 A3 1.86502 -0.00030 0.00054 0.00000 0.00054 1.86557 A4 1.95298 -0.00089 -0.00981 0.00000 -0.00981 1.94317 A5 1.91787 -0.00096 -0.00837 0.00000 -0.00837 1.90950 A6 1.78975 0.00117 0.01939 0.00000 0.01939 1.80914 A7 2.11357 -0.00291 -0.01980 0.00000 -0.01980 2.09377 A8 2.07509 0.00318 0.01905 0.00000 0.01905 2.09415 A9 2.09452 -0.00027 0.00076 0.00000 0.00076 2.09527 A10 1.92057 0.00120 0.00513 0.00000 0.00513 1.92570 A11 2.01255 -0.00146 -0.01286 0.00000 -0.01286 1.99970 A12 1.85776 0.00072 0.00727 0.00000 0.00727 1.86503 A13 1.94672 -0.00003 -0.00177 0.00000 -0.00177 1.94495 A14 1.81022 -0.00063 -0.00055 0.00000 -0.00055 1.80967 A15 1.90263 0.00029 0.00452 0.00000 0.00452 1.90715 A16 1.99865 0.00029 0.00121 0.00000 0.00121 1.99987 A17 1.89736 0.00014 -0.00025 0.00000 -0.00025 1.89710 A18 1.89118 0.00014 0.00462 0.00000 0.00462 1.89580 A19 1.93420 -0.00045 -0.00521 0.00000 -0.00521 1.92899 A20 1.92610 -0.00030 -0.00044 0.00000 -0.00044 1.92566 A21 1.80593 0.00019 0.00013 0.00000 0.00013 1.80606 D1 -3.01820 0.00007 -0.00280 0.00000 -0.00280 -3.02100 D2 0.12695 0.00003 -0.00627 0.00000 -0.00627 0.12068 D3 -0.79532 -0.00043 -0.01666 0.00000 -0.01666 -0.81198 D4 2.34983 -0.00047 -0.02013 0.00000 -0.02013 2.32970 D5 1.14097 0.00043 0.00248 0.00000 0.00248 1.14345 D6 -1.99707 0.00039 -0.00100 0.00000 -0.00100 -1.99807 D7 -2.32248 0.00009 0.00692 0.00000 0.00692 -2.31556 D8 -0.10215 -0.00009 -0.00152 0.00000 -0.00152 -0.10367 D9 2.01000 -0.00011 0.00138 0.00000 0.00138 2.01139 D10 0.81552 0.00014 0.01043 0.00000 0.01043 0.82595 D11 3.03585 -0.00004 0.00200 0.00000 0.00200 3.03784 D12 -1.13519 -0.00006 0.00490 0.00000 0.00490 -1.13029 D13 3.12674 0.00007 -0.00397 0.00000 -0.00397 3.12277 D14 -0.98288 -0.00020 -0.01015 0.00000 -0.01015 -0.99303 D15 0.96859 0.00016 -0.00782 0.00000 -0.00782 0.96077 D16 -0.01134 0.00004 -0.00741 0.00000 -0.00741 -0.01874 D17 2.16223 -0.00023 -0.01358 0.00000 -0.01358 2.14865 D18 -2.16949 0.00012 -0.01125 0.00000 -0.01125 -2.18074 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.048406 0.001800 NO RMS Displacement 0.014547 0.001200 NO Predicted change in Energy=-1.358181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002289 -0.023842 -0.000196 2 6 0 -0.001916 0.007867 1.465410 3 6 0 1.267865 0.002320 2.197417 4 1 0 1.237276 -0.738527 3.010545 5 1 0 2.151690 -0.128809 1.571628 6 1 0 1.336596 0.971308 2.728358 7 6 0 -1.271566 0.045001 2.197922 8 1 0 -1.169050 0.048104 3.283587 9 1 0 -1.848580 0.923309 1.861311 10 1 0 -1.890778 -0.809400 1.873557 11 1 0 -0.984778 0.102178 -0.456883 12 1 0 0.720540 0.704881 -0.397697 13 1 0 0.420243 -1.001561 -0.300748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465950 0.000000 3 C 2.538401 1.465677 0.000000 4 H 3.333445 2.116635 1.100439 0.000000 5 H 2.668572 2.160552 1.090851 1.810633 0.000000 6 H 3.198116 2.077226 1.107050 1.735808 1.792389 7 C 2.539198 1.466275 2.539790 2.751102 3.484414 8 H 3.485648 2.160923 2.668410 2.546320 3.740243 9 H 2.787668 2.098795 3.267020 3.688489 4.146448 10 H 2.773886 2.098168 3.277316 3.329037 4.110464 11 H 1.090747 2.161047 3.482769 4.203257 3.742411 12 H 1.100694 2.116350 2.743679 3.737185 2.573221 13 H 1.106706 2.077614 2.822600 3.420730 2.695440 6 7 8 9 10 6 H 0.000000 7 C 2.818141 0.000000 8 H 2.727425 1.090499 0.000000 9 H 3.301427 1.103484 1.802946 0.000000 10 H 3.783854 1.103919 1.801219 1.733266 0.000000 11 H 4.036077 2.670862 3.745397 2.606613 2.661346 12 H 3.197299 3.337838 4.189721 3.428003 3.777648 13 H 3.729262 3.193879 4.058954 3.677932 3.178891 11 12 13 11 H 0.000000 12 H 1.809659 0.000000 13 H 1.793517 1.735374 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.098795 1.461944 0.007315 2 6 0 0.000290 -0.000674 -0.000011 3 6 0 1.218002 -0.816356 -0.007097 4 1 0 1.144686 -1.606319 -0.769691 5 1 0 2.143811 -0.248512 -0.109007 6 1 0 1.235527 -1.375372 0.948285 7 6 0 -1.316093 -0.646506 -0.000348 8 1 0 -1.286741 -1.736338 -0.024706 9 1 0 -1.883102 -0.294316 0.878366 10 1 0 -1.898475 -0.259297 -0.854478 11 1 0 -0.852704 1.980541 0.131549 12 1 0 0.834998 1.790939 0.756510 13 1 0 0.556038 1.758229 -0.955983 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2484278 8.2358127 4.4510300 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8463090642 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001006 Ang= 0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.931955 -0.000508 -0.000195 0.362575 Ang= -42.52 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554203399 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 0.000030947 -0.000016632 0.000009266 2 6 0.000015977 0.000003223 -0.000005336 3 6 -0.000018795 0.000024896 0.000016306 4 1 0.000004318 -0.000014381 -0.000004368 5 1 0.000005154 -0.000003159 0.000003362 6 1 0.000002301 0.000001224 -0.000006648 7 6 -0.000014100 -0.000009643 -0.000004405 8 1 -0.000004658 -0.000000509 0.000000332 9 1 0.000004795 0.000002520 0.000002317 10 1 0.000000287 -0.000000664 0.000000239 11 1 -0.000003953 0.000003950 -0.000003998 12 1 -0.000008603 0.000008341 0.000000655 13 1 -0.000013670 0.000000835 -0.000007722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030947 RMS 0.000010132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015852 RMS 0.000005730 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 ITU= 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00017 0.00772 0.01327 0.03431 Eigenvalues --- 0.04045 0.05686 0.06565 0.06995 0.07943 Eigenvalues --- 0.09914 0.13975 0.14435 0.15332 0.15784 Eigenvalues --- 0.15991 0.16157 0.16272 0.16655 0.20887 Eigenvalues --- 0.23186 0.27073 0.31011 0.32268 0.32516 Eigenvalues --- 0.32742 0.33048 0.33665 0.34277 0.34380 Eigenvalues --- 0.34573 0.37169 0.46152 RFO step: Lambda=-1.74218404D-06 EMin= 1.15241629D-07 Quartic linear search produced a step of -0.99983. Maximum step size ( 0.099) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.10475690 RMS(Int)= 0.01018648 Iteration 2 RMS(Cart)= 0.01142421 RMS(Int)= 0.00023195 Iteration 3 RMS(Cart)= 0.00014134 RMS(Int)= 0.00018654 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77024 0.00000 0.00000 0.00061 0.00062 2.77086 R2 2.06121 0.00001 0.00000 0.00289 0.00289 2.06410 R3 2.08001 0.00000 0.00000 -0.00468 -0.00468 2.07533 R4 2.09137 0.00000 0.00000 0.00863 0.00863 2.10000 R5 2.76973 0.00000 0.00001 -0.01012 -0.01011 2.75961 R6 2.77086 0.00001 -0.00001 0.00326 0.00325 2.77411 R7 2.07953 0.00001 0.00000 -0.00807 -0.00807 2.07146 R8 2.06141 0.00000 0.00000 -0.00039 -0.00039 2.06102 R9 2.09202 0.00000 0.00000 0.00516 0.00516 2.09718 R10 2.06075 0.00000 0.00000 0.00250 0.00250 2.06324 R11 2.08528 0.00000 0.00000 0.00068 0.00068 2.08596 R12 2.08610 0.00000 0.00000 0.00205 0.00205 2.08816 A1 2.00019 -0.00001 0.00001 -0.00049 -0.00084 1.99936 A2 1.92470 0.00000 -0.00001 0.02996 0.02978 1.95449 A3 1.86557 0.00002 0.00000 -0.01915 -0.01929 1.84628 A4 1.94317 -0.00001 -0.00001 0.00630 0.00598 1.94915 A5 1.90950 -0.00001 -0.00001 -0.02807 -0.02841 1.88109 A6 1.80914 0.00001 0.00001 0.01027 0.01037 1.81952 A7 2.09377 0.00001 -0.00001 -0.00390 -0.00392 2.08985 A8 2.09415 -0.00001 0.00001 -0.00325 -0.00324 2.09090 A9 2.09527 0.00000 0.00000 0.00715 0.00714 2.10241 A10 1.92570 0.00000 0.00000 0.03624 0.03622 1.96192 A11 1.99970 0.00000 -0.00001 -0.01194 -0.01236 1.98734 A12 1.86503 0.00000 0.00000 -0.02652 -0.02684 1.83818 A13 1.94495 -0.00001 0.00000 0.00406 0.00393 1.94888 A14 1.80967 0.00001 0.00000 0.02103 0.02117 1.83085 A15 1.90715 0.00000 0.00000 -0.02213 -0.02286 1.88429 A16 1.99987 0.00000 0.00000 0.00623 0.00622 2.00609 A17 1.89710 -0.00001 0.00000 0.00429 0.00427 1.90137 A18 1.89580 0.00000 0.00000 0.00253 0.00252 1.89832 A19 1.92899 0.00000 0.00000 -0.00639 -0.00641 1.92259 A20 1.92566 0.00000 0.00000 -0.01229 -0.01228 1.91338 A21 1.80606 0.00000 0.00000 0.00587 0.00585 1.81190 D1 -3.02100 0.00000 0.00000 0.18571 0.18571 -2.83528 D2 0.12068 0.00000 0.00000 0.17801 0.17804 0.29872 D3 -0.81198 -0.00001 -0.00001 0.21918 0.21930 -0.59267 D4 2.32970 -0.00001 -0.00001 0.21148 0.21163 2.54133 D5 1.14345 0.00001 0.00000 0.23548 0.23529 1.37873 D6 -1.99807 0.00001 0.00000 0.22778 0.22762 -1.77045 D7 -2.31556 0.00001 0.00000 -0.14279 -0.14290 -2.45846 D8 -0.10367 0.00000 0.00000 -0.11617 -0.11643 -0.22010 D9 2.01139 0.00000 0.00000 -0.17080 -0.17044 1.84094 D10 0.82595 0.00001 0.00001 -0.13509 -0.13518 0.69077 D11 3.03784 0.00000 0.00000 -0.10846 -0.10871 2.92913 D12 -1.13029 0.00000 0.00000 -0.16309 -0.16272 -1.29301 D13 3.12277 0.00000 0.00000 -0.01339 -0.01339 3.10938 D14 -0.99303 0.00000 -0.00001 -0.01395 -0.01396 -1.00698 D15 0.96077 0.00000 -0.00001 -0.00369 -0.00368 0.95709 D16 -0.01874 0.00000 0.00000 -0.02110 -0.02111 -0.03986 D17 2.14865 0.00000 -0.00001 -0.02166 -0.02168 2.12697 D18 -2.18074 0.00000 -0.00001 -0.01140 -0.01140 -2.19214 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.370527 0.001800 NO RMS Displacement 0.110206 0.001200 NO Predicted change in Energy=-1.925405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011631 0.011917 0.007531 2 6 0 0.003000 0.005259 1.473766 3 6 0 1.266536 0.022401 2.205703 4 1 0 1.244587 -0.621665 3.092433 5 1 0 2.139592 -0.178528 1.583681 6 1 0 1.360458 1.053811 2.604424 7 6 0 -1.275105 -0.008913 2.195751 8 1 0 -1.189007 -0.044949 3.283574 9 1 0 -1.869029 0.869898 1.890113 10 1 0 -1.873642 -0.867826 1.842115 11 1 0 -0.937643 0.298253 -0.450678 12 1 0 0.849427 0.596153 -0.396007 13 1 0 0.234447 -1.032980 -0.298193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466275 0.000000 3 C 2.531177 1.460325 0.000000 4 H 3.382045 2.134164 1.096171 0.000000 5 H 2.654946 2.147297 1.090647 1.809347 0.000000 6 H 3.106241 2.054396 1.109778 1.748942 1.779783 7 C 2.538588 1.467997 2.541853 2.743784 3.473262 8 H 3.489588 2.167674 2.682543 2.508289 3.739927 9 H 2.795913 2.103673 3.263376 3.655809 4.154773 10 H 2.773789 2.102320 3.284117 3.368567 4.080192 11 H 1.092274 2.161975 3.462782 4.261691 3.719584 12 H 1.098215 2.135801 2.696678 3.715972 2.486729 13 H 1.111272 2.066724 2.906637 3.561729 2.810893 6 7 8 9 10 6 H 0.000000 7 C 2.870990 0.000000 8 H 2.858022 1.091820 0.000000 9 H 3.312650 1.103843 1.800308 0.000000 10 H 3.838386 1.105006 1.795455 1.738393 0.000000 11 H 3.896894 2.685483 3.758405 2.583324 2.737286 12 H 3.077855 3.405430 4.255061 3.562483 3.816744 13 H 3.748038 3.089857 3.978880 3.582491 3.008693 11 12 13 11 H 0.000000 12 H 1.812554 0.000000 13 H 1.780232 1.744088 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.347595 1.418610 0.014124 2 6 0 0.001714 -0.006188 -0.002595 3 6 0 1.063036 -1.009213 -0.011915 4 1 0 0.828074 -1.860210 -0.661675 5 1 0 2.052710 -0.602522 -0.223241 6 1 0 1.077999 -1.429823 1.014959 7 6 0 -1.408291 -0.414718 -0.000182 8 1 0 -1.575359 -1.492738 -0.045240 9 1 0 -1.902831 0.009918 0.890652 10 1 0 -1.922085 0.076220 -0.846370 11 1 0 -0.466411 2.079754 0.319652 12 1 0 1.264347 1.612420 0.586907 13 1 0 0.619235 1.676028 -1.032238 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2859975 8.2054399 4.4557590 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8723765279 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996533 0.003702 -0.010494 0.082446 Ang= 9.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996450 0.003713 -0.010490 0.083448 Ang= 9.66 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554065741 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000639733 0.000053565 -0.001995090 2 6 -0.002826302 0.000431552 -0.000634774 3 6 0.002445011 -0.001104543 -0.000161610 4 1 -0.000863554 0.000283651 0.001080162 5 1 0.001057313 0.000389103 -0.000262887 6 1 -0.000047546 -0.000092005 0.000392997 7 6 -0.001323324 -0.000410690 0.001021469 8 1 0.001197729 0.000143134 -0.000920792 9 1 0.000302579 -0.000668386 -0.000312551 10 1 0.000287033 0.000857798 -0.000425900 11 1 -0.000173006 -0.000568950 0.000590549 12 1 -0.000487850 -0.000209126 0.000602213 13 1 -0.000207818 0.000894895 0.001026214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826302 RMS 0.000931446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761505 RMS 0.000701153 Search for a local minimum. Step number 19 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 18 19 DE= 1.38D-04 DEPred=-1.93D-06 R=-7.15D+01 Trust test=-7.15D+01 RLast= 6.27D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00001 0.00257 0.00773 0.01389 0.01606 Eigenvalues --- 0.04118 0.04666 0.06157 0.06678 0.07359 Eigenvalues --- 0.07898 0.11254 0.14262 0.14585 0.15687 Eigenvalues --- 0.15821 0.16008 0.16390 0.16489 0.16799 Eigenvalues --- 0.21116 0.23241 0.30928 0.32214 0.32440 Eigenvalues --- 0.32645 0.32895 0.33698 0.34376 0.34567 Eigenvalues --- 0.34713 0.37208 0.48375 Eigenvalue 1 is 5.77D-06 Eigenvector: D7 D10 D9 D12 D8 1 -0.37661 -0.37459 -0.36874 -0.36672 -0.25341 D11 D5 D6 D3 D4 1 -0.25139 0.24545 0.24346 0.23568 0.23369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.56201986D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00744 0.99256 Iteration 1 RMS(Cart)= 0.10472946 RMS(Int)= 0.00989984 Iteration 2 RMS(Cart)= 0.01105485 RMS(Int)= 0.00012454 Iteration 3 RMS(Cart)= 0.00013407 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77086 -0.00022 -0.00061 0.00001 -0.00060 2.77026 R2 2.06410 -0.00025 -0.00287 0.00003 -0.00283 2.06127 R3 2.07533 -0.00070 0.00465 0.00001 0.00465 2.07998 R4 2.10000 -0.00117 -0.00856 -0.00011 -0.00867 2.09133 R5 2.75961 0.00276 0.01004 0.00005 0.01008 2.76970 R6 2.77411 -0.00072 -0.00323 0.00002 -0.00321 2.77091 R7 2.07146 0.00073 0.00801 -0.00006 0.00794 2.07940 R8 2.06102 0.00092 0.00038 -0.00008 0.00030 2.06132 R9 2.09718 0.00005 -0.00512 -0.00028 -0.00540 2.09178 R10 2.06324 -0.00083 -0.00248 -0.00003 -0.00251 2.06073 R11 2.08596 -0.00061 -0.00067 -0.00009 -0.00077 2.08519 R12 2.08816 -0.00068 -0.00204 -0.00008 -0.00212 2.08604 A1 1.99936 -0.00049 0.00083 -0.00010 0.00073 2.00009 A2 1.95449 -0.00012 -0.02956 -0.00017 -0.02974 1.92475 A3 1.84628 -0.00103 0.01914 0.00038 0.01953 1.86581 A4 1.94915 0.00066 -0.00594 -0.00019 -0.00613 1.94302 A5 1.88109 0.00044 0.02820 0.00000 0.02820 1.90928 A6 1.81952 0.00057 -0.01030 0.00016 -0.01013 1.80938 A7 2.08985 0.00074 0.00389 0.00008 0.00397 2.09382 A8 2.09090 -0.00015 0.00322 -0.00007 0.00315 2.09405 A9 2.10241 -0.00058 -0.00708 -0.00002 -0.00710 2.09531 A10 1.96192 -0.00094 -0.03595 -0.00031 -0.03626 1.92566 A11 1.98734 0.00111 0.01226 0.00006 0.01232 1.99966 A12 1.83818 -0.00008 0.02664 0.00039 0.02703 1.86521 A13 1.94888 0.00051 -0.00390 -0.00031 -0.00421 1.94467 A14 1.83085 -0.00044 -0.02101 0.00008 -0.02093 1.80991 A15 1.88429 -0.00033 0.02269 0.00017 0.02286 1.90714 A16 2.00609 -0.00155 -0.00618 -0.00001 -0.00618 1.99991 A17 1.90137 -0.00003 -0.00424 -0.00009 -0.00433 1.89704 A18 1.89832 -0.00001 -0.00250 0.00007 -0.00243 1.89589 A19 1.92259 0.00088 0.00636 -0.00007 0.00629 1.92888 A20 1.91338 0.00104 0.01219 0.00004 0.01223 1.92560 A21 1.81190 -0.00019 -0.00580 0.00007 -0.00574 1.80617 D1 -2.83528 -0.00056 -0.18433 -0.00064 -0.18497 -3.02026 D2 0.29872 -0.00042 -0.17672 -0.00060 -0.17731 0.12141 D3 -0.59267 -0.00016 -0.21767 -0.00116 -0.21883 -0.81150 D4 2.54133 -0.00003 -0.21006 -0.00111 -0.21117 2.33016 D5 1.37873 -0.00012 -0.23354 -0.00084 -0.23438 1.14435 D6 -1.77045 0.00001 -0.22593 -0.00079 -0.22672 -1.99717 D7 -2.45846 -0.00061 0.14184 0.00183 0.14366 -2.31480 D8 -0.22010 0.00024 0.11556 0.00117 0.11673 -0.10337 D9 1.84094 0.00040 0.16918 0.00167 0.17085 2.01179 D10 0.69077 -0.00075 0.13417 0.00178 0.13595 0.82672 D11 2.92913 0.00011 0.10790 0.00112 0.10902 3.03815 D12 -1.29301 0.00027 0.16151 0.00162 0.16314 -1.12987 D13 3.10938 -0.00002 0.01329 -0.00001 0.01328 3.12266 D14 -1.00698 -0.00002 0.01385 -0.00017 0.01368 -0.99330 D15 0.95709 -0.00027 0.00365 -0.00011 0.00354 0.96063 D16 -0.03986 0.00012 0.02096 0.00004 0.02100 -0.01886 D17 2.12697 0.00012 0.02152 -0.00013 0.02139 2.14836 D18 -2.19214 -0.00013 0.01132 -0.00006 0.01126 -2.18089 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.369996 0.001800 NO RMS Displacement 0.110073 0.001200 NO Predicted change in Energy=-1.631977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002140 -0.024108 -0.000157 2 6 0 -0.001839 0.007887 1.465451 3 6 0 1.267854 0.002615 2.197581 4 1 0 1.237493 -0.738592 3.010301 5 1 0 2.151717 -0.128244 1.571868 6 1 0 1.336409 0.971372 2.728695 7 6 0 -1.271617 0.045044 2.197792 8 1 0 -1.169298 0.048265 3.283469 9 1 0 -1.848467 0.923372 1.861106 10 1 0 -1.890815 -0.809344 1.873481 11 1 0 -0.984595 0.102459 -0.456835 12 1 0 0.720963 0.704243 -0.397799 13 1 0 0.419588 -1.002139 -0.300740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465958 0.000000 3 C 2.538435 1.465661 0.000000 4 H 3.333172 2.116538 1.100373 0.000000 5 H 2.668559 2.160477 1.090805 1.810365 0.000000 6 H 3.198332 2.077257 1.106920 1.735817 1.792242 7 C 2.539160 1.466301 2.539825 2.751343 3.484398 8 H 3.485641 2.160967 2.668509 2.546842 3.740304 9 H 2.787641 2.098735 3.266874 3.688621 4.146207 10 H 2.773844 2.098233 3.277423 3.329215 4.110588 11 H 1.090775 2.161004 3.482732 4.203102 3.742367 12 H 1.100679 2.116378 2.743605 3.736806 2.572873 13 H 1.106684 2.077784 2.823242 3.420734 2.696410 6 7 8 9 10 6 H 0.000000 7 C 2.818109 0.000000 8 H 2.727355 1.090493 0.000000 9 H 3.301280 1.103437 1.802831 0.000000 10 H 3.783822 1.103885 1.801151 1.733277 0.000000 11 H 4.036046 2.670716 3.745254 2.606343 2.661390 12 H 3.197670 3.337965 4.189884 3.428213 3.777704 13 H 3.729985 3.193654 4.058874 3.677668 3.178422 11 12 13 11 H 0.000000 12 H 1.809574 0.000000 13 H 1.793385 1.735508 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.065995 1.463775 0.007312 2 6 0 0.000356 -0.000694 -0.000005 3 6 0 1.236019 -0.788888 -0.007052 4 1 0 1.180702 -1.579748 -0.770139 5 1 0 2.148837 -0.200416 -0.108641 6 1 0 1.266004 -1.347709 0.947983 7 6 0 -1.301279 -0.675813 -0.000360 8 1 0 -1.247607 -1.764709 -0.024815 9 1 0 -1.875847 -0.336573 0.878481 10 1 0 -1.892272 -0.301701 -0.854368 11 1 0 -0.896901 1.960779 0.132251 12 1 0 0.794942 1.809251 0.756161 13 1 0 0.515594 1.770536 -0.956280 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2484012 8.2356812 4.4510055 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8467307332 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995451 -0.003861 0.010426 -0.094620 Ang= -10.93 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=5684669. 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) = -157.554203069 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000018870 0.000024024 0.000001946 2 6 -0.000009393 -0.000007006 0.000002896 3 6 -0.000018478 -0.000023412 -0.000050521 4 1 -0.000003727 -0.000030852 0.000037368 5 1 0.000016938 -0.000003855 -0.000030552 6 1 0.000001101 0.000054776 0.000036836 7 6 0.000046035 -0.000018125 0.000007355 8 1 -0.000004024 -0.000001925 0.000013306 9 1 -0.000020182 0.000026837 -0.000006509 10 1 -0.000013254 -0.000015262 -0.000005296 11 1 0.000002706 0.000004297 -0.000004547 12 1 0.000010653 0.000000075 0.000000237 13 1 0.000010493 -0.000009572 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054776 RMS 0.000020972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067074 RMS 0.000015398 Search for a local minimum. Step number 20 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 18 19 20 DE= -1.37D-04 DEPred=-1.63D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 8.4090D-02 1.8792D+00 Trust test= 8.41D-01 RLast= 6.26D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00005 0.00259 0.00818 0.01660 0.03864 Eigenvalues --- 0.04849 0.05560 0.06500 0.07001 0.07923 Eigenvalues --- 0.10628 0.13787 0.14806 0.15326 0.15884 Eigenvalues --- 0.16018 0.16110 0.16533 0.16847 0.19590 Eigenvalues --- 0.23153 0.23250 0.30866 0.32211 0.32424 Eigenvalues --- 0.32637 0.32951 0.33744 0.34185 0.34493 Eigenvalues --- 0.34869 0.36921 0.41998 Eigenvalue 1 is 5.20D-05 Eigenvector: D9 D12 D7 D10 D5 1 0.35977 0.34974 0.34834 0.33831 -0.28727 D6 D3 D4 D8 D11 1 -0.27725 -0.26553 -0.25550 0.25398 0.24395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-2.71137898D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.28764 0.00749 0.70487 Iteration 1 RMS(Cart)= 0.00105477 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 0.00000 -0.00001 0.00002 0.00001 2.77027 R2 2.06127 0.00000 -0.00002 0.00002 0.00000 2.06127 R3 2.07998 0.00001 -0.00001 -0.00003 -0.00005 2.07993 R4 2.09133 0.00002 0.00009 -0.00001 0.00008 2.09141 R5 2.76970 -0.00001 -0.00006 0.00003 -0.00002 2.76968 R6 2.77091 0.00000 -0.00001 0.00001 0.00000 2.77091 R7 2.07940 0.00005 0.00003 0.00006 0.00009 2.07949 R8 2.06132 0.00003 0.00006 0.00005 0.00011 2.06143 R9 2.09178 0.00007 0.00021 0.00009 0.00030 2.09208 R10 2.06073 0.00001 0.00003 -0.00001 0.00002 2.06075 R11 2.08519 0.00004 0.00007 0.00002 0.00009 2.08528 R12 2.08604 0.00002 0.00006 0.00001 0.00007 2.08611 A1 2.00009 0.00001 0.00007 -0.00007 0.00001 2.00009 A2 1.92475 0.00000 0.00019 0.00005 0.00024 1.92499 A3 1.86581 -0.00001 -0.00032 0.00000 -0.00031 1.86550 A4 1.94302 0.00000 0.00015 0.00000 0.00015 1.94317 A5 1.90928 0.00000 -0.00006 -0.00011 -0.00017 1.90912 A6 1.80938 0.00000 -0.00009 0.00015 0.00006 1.80944 A7 2.09382 -0.00002 -0.00007 0.00002 -0.00004 2.09378 A8 2.09405 0.00002 0.00004 -0.00002 0.00002 2.09407 A9 2.09531 0.00000 0.00003 0.00000 0.00003 2.09534 A10 1.92566 0.00000 0.00030 0.00007 0.00038 1.92604 A11 1.99966 -0.00002 -0.00007 0.00002 -0.00004 1.99962 A12 1.86521 0.00000 -0.00033 -0.00011 -0.00044 1.86477 A13 1.94467 0.00001 0.00023 0.00005 0.00028 1.94495 A14 1.80991 0.00000 -0.00001 0.00005 0.00004 1.80995 A15 1.90714 0.00001 -0.00017 -0.00009 -0.00025 1.90689 A16 1.99991 0.00001 0.00002 0.00000 0.00002 1.99993 A17 1.89704 0.00000 0.00008 -0.00006 0.00002 1.89706 A18 1.89589 0.00000 -0.00005 0.00006 0.00002 1.89591 A19 1.92888 -0.00001 0.00003 -0.00002 0.00001 1.92889 A20 1.92560 0.00000 -0.00005 0.00003 -0.00002 1.92558 A21 1.80617 0.00000 -0.00003 -0.00002 -0.00005 1.80612 D1 -3.02026 0.00000 0.00086 0.00040 0.00126 -3.01899 D2 0.12141 0.00000 0.00082 0.00042 0.00123 0.12264 D3 -0.81150 0.00001 0.00130 0.00038 0.00168 -0.80982 D4 2.33016 0.00001 0.00125 0.00040 0.00165 2.33181 D5 1.14435 0.00000 0.00112 0.00058 0.00170 1.14605 D6 -1.99717 0.00000 0.00107 0.00060 0.00167 -1.99550 D7 -2.31480 0.00000 -0.00161 -0.00048 -0.00209 -2.31688 D8 -0.10337 0.00000 -0.00109 -0.00033 -0.00142 -0.10478 D9 2.01179 0.00000 -0.00156 -0.00052 -0.00208 2.00971 D10 0.82672 0.00000 -0.00156 -0.00049 -0.00205 0.82467 D11 3.03815 0.00000 -0.00104 -0.00035 -0.00139 3.03677 D12 -1.12987 0.00000 -0.00151 -0.00053 -0.00205 -1.13192 D13 3.12266 0.00000 -0.00002 -0.00014 -0.00016 3.12250 D14 -0.99330 0.00000 0.00009 -0.00021 -0.00012 -0.99342 D15 0.96063 0.00000 0.00007 -0.00023 -0.00016 0.96047 D16 -0.01886 0.00000 -0.00007 -0.00012 -0.00019 -0.01905 D17 2.14836 0.00000 0.00004 -0.00019 -0.00015 2.14821 D18 -2.18089 0.00000 0.00002 -0.00021 -0.00019 -2.18108 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-3.922408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002073 -0.023677 -0.000140 2 6 0 -0.001836 0.007838 1.465484 3 6 0 1.267854 0.002617 2.197599 4 1 0 1.237291 -0.737291 3.011556 5 1 0 2.151667 -0.129237 1.571921 6 1 0 1.336777 0.972373 2.727173 7 6 0 -1.271636 0.044503 2.197811 8 1 0 -1.169361 0.047230 3.283504 9 1 0 -1.848640 0.922929 1.861485 10 1 0 -1.890756 -0.809829 1.873086 11 1 0 -0.984366 0.104056 -0.456848 12 1 0 0.722035 0.703668 -0.397727 13 1 0 0.418296 -1.002350 -0.300692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465963 0.000000 3 C 2.538398 1.465651 0.000000 4 H 3.334005 2.116835 1.100420 0.000000 5 H 2.668542 2.160485 1.090864 1.810625 0.000000 6 H 3.197323 2.077034 1.107080 1.736007 1.792260 7 C 2.539178 1.466301 2.539836 2.751018 3.484384 8 H 3.485672 2.160987 2.668558 2.545860 3.740306 9 H 2.787745 2.098784 3.266877 3.688084 4.146487 10 H 2.773831 2.098271 3.277529 3.329573 4.110364 11 H 1.090777 2.161014 3.482653 4.203980 3.742330 12 H 1.100653 2.116535 2.743192 3.736985 2.572370 13 H 1.106726 2.077587 2.823680 3.422280 2.696958 6 7 8 9 10 6 H 0.000000 7 C 2.818685 0.000000 8 H 2.728759 1.090504 0.000000 9 H 3.301325 1.103485 1.802888 0.000000 10 H 3.784532 1.103920 1.801177 1.733309 0.000000 11 H 4.034807 2.670820 3.745355 2.606183 2.661827 12 H 3.196108 3.338568 4.190436 3.429356 3.778087 13 H 3.729759 3.192850 4.058169 3.677052 3.177122 11 12 13 11 H 0.000000 12 H 1.809650 0.000000 13 H 1.793315 1.735560 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.080336 1.463044 0.007382 2 6 0 0.000344 -0.000716 -0.000031 3 6 0 1.228249 -0.800923 -0.007152 4 1 0 1.164723 -1.592654 -0.768763 5 1 0 2.146704 -0.221424 -0.110124 6 1 0 1.253465 -1.358282 0.949060 7 6 0 -1.307834 -0.663067 -0.000367 8 1 0 -1.264840 -1.752443 -0.025057 9 1 0 -1.879005 -0.318371 0.878626 10 1 0 -1.895274 -0.283009 -0.854246 11 1 0 -0.877483 1.969446 0.133616 12 1 0 0.813835 1.801490 0.754959 13 1 0 0.531305 1.765221 -0.957066 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2485081 8.2354495 4.4509992 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8455393220 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000066 -0.000087 0.004885 Ang= 0.56 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554202969 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000008610 0.000018759 -0.000003327 2 6 -0.000006794 -0.000012797 0.000000395 3 6 0.000004079 0.000001642 0.000006508 4 1 -0.000001365 0.000004213 -0.000005218 5 1 -0.000003753 0.000001143 -0.000002658 6 1 -0.000000136 -0.000005943 0.000001811 7 6 0.000000542 -0.000005283 0.000000849 8 1 0.000001824 -0.000002094 0.000000788 9 1 -0.000000497 0.000001410 0.000001743 10 1 0.000002628 0.000001465 -0.000002729 11 1 0.000002660 0.000000159 -0.000000163 12 1 0.000004876 -0.000002297 -0.000000646 13 1 0.000004546 -0.000000377 0.000002648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018759 RMS 0.000004910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010270 RMS 0.000003353 Search for a local minimum. Step number 21 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 18 20 21 DE= 9.97D-08 DEPred=-3.92D-08 R=-2.54D+00 Trust test=-2.54D+00 RLast= 6.03D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00001 0.00135 0.00737 0.01971 0.04407 Eigenvalues --- 0.05105 0.05701 0.06304 0.06527 0.07932 Eigenvalues --- 0.09733 0.14047 0.15131 0.15727 0.15888 Eigenvalues --- 0.16162 0.16330 0.16586 0.17827 0.22905 Eigenvalues --- 0.23077 0.29930 0.31403 0.31962 0.32446 Eigenvalues --- 0.32660 0.33124 0.33357 0.33912 0.34431 Eigenvalues --- 0.35617 0.36303 0.41094 Eigenvalue 1 is 9.28D-06 Eigenvector: D9 D5 D12 D6 D7 1 0.33764 -0.32899 0.32284 -0.31420 0.30325 D3 D10 D4 D1 D8 1 -0.29618 0.28845 -0.28139 -0.24150 0.23385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.30043516D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.62396 -0.00299 0.00529 0.37373 Iteration 1 RMS(Cart)= 0.00057333 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77027 0.00000 -0.00001 -0.00002 -0.00002 2.77024 R2 2.06127 0.00000 -0.00001 0.00002 0.00001 2.06128 R3 2.07993 0.00000 0.00000 -0.00006 -0.00006 2.07988 R4 2.09141 0.00000 0.00003 0.00000 0.00003 2.09144 R5 2.76968 0.00000 -0.00004 0.00005 0.00001 2.76969 R6 2.77091 0.00000 0.00000 0.00002 0.00001 2.77092 R7 2.07949 -0.00001 -0.00003 -0.00001 -0.00004 2.07945 R8 2.06143 0.00000 -0.00001 0.00004 0.00003 2.06146 R9 2.09208 0.00000 0.00001 -0.00001 0.00000 2.09208 R10 2.06075 0.00000 0.00001 -0.00001 0.00000 2.06075 R11 2.08528 0.00000 0.00000 -0.00002 -0.00002 2.08527 R12 2.08611 0.00000 0.00001 -0.00003 -0.00002 2.08609 A1 2.00009 0.00000 0.00003 -0.00005 -0.00001 2.00008 A2 1.92499 0.00000 0.00005 0.00018 0.00023 1.92521 A3 1.86550 -0.00001 -0.00008 -0.00023 -0.00030 1.86519 A4 1.94317 0.00000 0.00003 0.00012 0.00015 1.94333 A5 1.90912 0.00000 -0.00001 -0.00017 -0.00018 1.90894 A6 1.80944 0.00000 -0.00006 0.00015 0.00009 1.80953 A7 2.09378 -0.00001 -0.00002 0.00001 -0.00001 2.09376 A8 2.09407 0.00001 0.00001 0.00001 0.00002 2.09409 A9 2.09534 0.00000 0.00001 -0.00002 -0.00001 2.09533 A10 1.92604 0.00000 0.00007 -0.00004 0.00003 1.92606 A11 1.99962 -0.00001 -0.00003 -0.00001 -0.00004 1.99958 A12 1.86477 0.00000 -0.00005 -0.00002 -0.00006 1.86471 A13 1.94495 0.00000 0.00002 0.00005 0.00008 1.94502 A14 1.80995 0.00000 0.00001 0.00007 0.00008 1.81003 A15 1.90689 0.00000 -0.00002 -0.00005 -0.00007 1.90682 A16 1.99993 0.00000 0.00001 -0.00013 -0.00011 1.99981 A17 1.89706 0.00000 0.00004 0.00002 0.00006 1.89712 A18 1.89591 0.00000 -0.00003 -0.00003 -0.00006 1.89585 A19 1.92889 0.00000 0.00000 0.00005 0.00006 1.92895 A20 1.92558 0.00000 -0.00004 0.00005 0.00001 1.92560 A21 1.80612 0.00000 0.00001 0.00005 0.00006 1.80618 D1 -3.01899 0.00000 0.00023 0.00067 0.00090 -3.01809 D2 0.12264 0.00000 0.00020 0.00068 0.00088 0.12352 D3 -0.80982 0.00001 0.00035 0.00095 0.00129 -0.80853 D4 2.33181 0.00001 0.00032 0.00095 0.00127 2.33309 D5 1.14605 0.00000 0.00026 0.00108 0.00135 1.14740 D6 -1.99550 0.00000 0.00024 0.00109 0.00133 -1.99417 D7 -2.31688 0.00000 -0.00026 -0.00033 -0.00059 -2.31748 D8 -0.10478 0.00000 -0.00020 -0.00030 -0.00050 -0.10528 D9 2.00971 0.00000 -0.00027 -0.00039 -0.00066 2.00905 D10 0.82467 0.00000 -0.00024 -0.00034 -0.00057 0.82410 D11 3.03677 0.00000 -0.00017 -0.00031 -0.00048 3.03629 D12 -1.13192 0.00000 -0.00025 -0.00039 -0.00064 -1.13257 D13 3.12250 0.00000 0.00003 0.00005 0.00008 3.12258 D14 -0.99342 0.00000 0.00008 0.00004 0.00012 -0.99330 D15 0.96047 0.00000 0.00009 0.00010 0.00019 0.96066 D16 -0.01905 0.00000 0.00000 0.00005 0.00006 -0.01899 D17 2.14821 0.00000 0.00005 0.00005 0.00010 2.14831 D18 -2.18108 0.00000 0.00007 0.00010 0.00017 -2.18091 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-7.483575D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002018 -0.023406 -0.000141 2 6 0 -0.001837 0.007882 1.465475 3 6 0 1.267842 0.002743 2.197623 4 1 0 1.237186 -0.736847 3.011836 5 1 0 2.151644 -0.129369 1.571958 6 1 0 1.336863 0.972726 2.726767 7 6 0 -1.271659 0.044263 2.197795 8 1 0 -1.169273 0.046909 3.283475 9 1 0 -1.848877 0.922568 1.861555 10 1 0 -1.890526 -0.810229 1.873032 11 1 0 -0.984201 0.105130 -0.456872 12 1 0 0.722861 0.703090 -0.397793 13 1 0 0.417247 -1.002630 -0.300498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465951 0.000000 3 C 2.538385 1.465658 0.000000 4 H 3.334161 2.116844 1.100398 0.000000 5 H 2.668517 2.160476 1.090879 1.810666 0.000000 6 H 3.197015 2.076992 1.107079 1.736041 1.792224 7 C 2.539190 1.466309 2.539841 2.750836 3.484368 8 H 3.485623 2.160915 2.668437 2.545409 3.740168 9 H 2.787771 2.098830 3.266950 3.687897 4.146638 10 H 2.773866 2.098226 3.277434 3.329390 4.110152 11 H 1.090783 2.160999 3.482603 4.204214 3.742280 12 H 1.100624 2.116665 2.742932 3.736779 2.571833 13 H 1.106742 2.077361 2.823987 3.422645 2.697557 6 7 8 9 10 6 H 0.000000 7 C 2.818907 0.000000 8 H 2.729062 1.090501 0.000000 9 H 3.301521 1.103476 1.802914 0.000000 10 H 3.784683 1.103912 1.801177 1.733335 0.000000 11 H 4.034304 2.670878 3.745375 2.605949 2.662284 12 H 3.195712 3.339047 4.190762 3.430257 3.778435 13 H 3.729887 3.192155 4.057517 3.676436 3.176015 11 12 13 11 H 0.000000 12 H 1.809726 0.000000 13 H 1.793221 1.735612 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.081761 1.462960 0.007449 2 6 0 0.000340 -0.000708 -0.000017 3 6 0 1.227477 -0.802105 -0.007169 4 1 0 1.162970 -1.594116 -0.768373 5 1 0 2.146451 -0.223485 -0.110614 6 1 0 1.252442 -1.358964 0.949340 7 6 0 -1.308477 -0.661813 -0.000352 8 1 0 -1.266399 -1.751223 -0.025008 9 1 0 -1.879398 -0.316554 0.878570 10 1 0 -1.895441 -0.281268 -0.854331 11 1 0 -0.875462 1.970273 0.134589 12 1 0 0.816486 1.800842 0.754034 13 1 0 0.531752 1.764489 -0.957677 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2486015 8.2354560 4.4510386 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8459689614 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000052 0.000476 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554202971 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 -0.000017477 0.000007300 -0.000001460 2 6 -0.000001496 0.000017370 0.000002803 3 6 0.000002845 -0.000015284 -0.000010221 4 1 0.000005052 0.000002445 0.000002982 5 1 -0.000008469 0.000002954 0.000004647 6 1 -0.000002643 -0.000000614 0.000003896 7 6 0.000016932 -0.000006740 0.000002104 8 1 -0.000008055 -0.000003887 0.000002949 9 1 -0.000000386 0.000000804 0.000001502 10 1 -0.000005648 -0.000002111 -0.000001594 11 1 0.000004843 0.000002157 -0.000000494 12 1 0.000004914 -0.000001540 -0.000002276 13 1 0.000009586 -0.000002855 -0.000004837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017477 RMS 0.000006858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011065 RMS 0.000004216 Search for a local minimum. Step number 22 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 18 20 21 22 DE= -2.03D-09 DEPred=-7.48D-09 R= 2.72D-01 Trust test= 2.72D-01 RLast= 3.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00008 0.00125 0.00191 0.01553 0.03152 Eigenvalues --- 0.04861 0.05304 0.06148 0.06505 0.07941 Eigenvalues --- 0.11163 0.13176 0.15166 0.15453 0.15881 Eigenvalues --- 0.16149 0.16291 0.16640 0.17183 0.22320 Eigenvalues --- 0.22484 0.26408 0.30838 0.31964 0.32385 Eigenvalues --- 0.32600 0.33138 0.33337 0.33893 0.34339 Eigenvalues --- 0.35643 0.36617 0.41672 Eigenvalue 1 is 7.58D-05 Eigenvector: D12 D9 D10 D7 D6 1 0.33576 0.33358 0.31943 0.31725 -0.30746 D5 D4 D3 D2 D11 1 -0.30529 -0.27887 -0.27670 -0.22616 0.22466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.07773540D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68295 0.66908 -0.23681 0.00026 -0.11548 Iteration 1 RMS(Cart)= 0.00166806 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77024 0.00001 0.00001 -0.00003 -0.00001 2.77023 R2 2.06128 0.00000 0.00001 0.00004 0.00004 2.06132 R3 2.07988 0.00000 0.00000 -0.00012 -0.00012 2.07975 R4 2.09144 0.00001 0.00002 -0.00002 0.00000 2.09144 R5 2.76969 0.00000 -0.00002 0.00002 0.00000 2.76969 R6 2.77092 0.00000 0.00000 0.00008 0.00009 2.77101 R7 2.07945 0.00000 0.00003 -0.00023 -0.00020 2.07925 R8 2.06146 -0.00001 0.00002 -0.00004 -0.00002 2.06144 R9 2.09208 0.00000 0.00008 0.00002 0.00010 2.09217 R10 2.06075 0.00000 0.00001 -0.00009 -0.00009 2.06066 R11 2.08527 0.00000 0.00003 -0.00002 0.00001 2.08528 R12 2.08609 0.00000 0.00002 -0.00008 -0.00006 2.08603 A1 2.00008 0.00000 -0.00001 -0.00002 -0.00002 2.00006 A2 1.92521 0.00000 0.00003 0.00023 0.00025 1.92547 A3 1.86519 0.00000 0.00001 -0.00034 -0.00033 1.86487 A4 1.94333 0.00000 -0.00001 0.00025 0.00024 1.94356 A5 1.90894 0.00000 -0.00004 -0.00036 -0.00040 1.90854 A6 1.80953 -0.00001 0.00002 0.00023 0.00025 1.80978 A7 2.09376 0.00000 -0.00001 -0.00002 -0.00003 2.09374 A8 2.09409 0.00000 -0.00001 0.00005 0.00003 2.09413 A9 2.09533 0.00000 0.00002 -0.00003 -0.00001 2.09532 A10 1.92606 0.00001 0.00013 0.00034 0.00047 1.92654 A11 1.99958 0.00000 -0.00001 0.00018 0.00017 1.99974 A12 1.86471 0.00000 -0.00012 -0.00064 -0.00076 1.86395 A13 1.94502 0.00000 0.00004 0.00037 0.00041 1.94544 A14 1.81003 0.00000 0.00002 0.00012 0.00015 1.81018 A15 1.90682 0.00000 -0.00007 -0.00045 -0.00053 1.90629 A16 1.99981 0.00001 0.00005 -0.00010 -0.00005 1.99976 A17 1.89712 0.00000 -0.00002 -0.00014 -0.00016 1.89696 A18 1.89585 0.00000 0.00004 0.00033 0.00037 1.89622 A19 1.92895 0.00000 -0.00003 -0.00007 -0.00010 1.92885 A20 1.92560 -0.00001 -0.00002 0.00015 0.00013 1.92573 A21 1.80618 0.00000 -0.00002 -0.00019 -0.00021 1.80597 D1 -3.01809 0.00000 0.00029 0.00175 0.00204 -3.01605 D2 0.12352 0.00000 0.00029 0.00196 0.00225 0.12577 D3 -0.80853 0.00000 0.00030 0.00226 0.00256 -0.80597 D4 2.33309 0.00000 0.00029 0.00248 0.00276 2.33585 D5 1.14740 0.00000 0.00034 0.00246 0.00280 1.15020 D6 -1.99417 0.00000 0.00033 0.00267 0.00300 -1.99117 D7 -2.31748 0.00000 -0.00050 -0.00244 -0.00294 -2.32041 D8 -0.10528 0.00000 -0.00034 -0.00150 -0.00183 -0.10711 D9 2.00905 0.00000 -0.00052 -0.00242 -0.00294 2.00611 D10 0.82410 0.00000 -0.00049 -0.00265 -0.00314 0.82095 D11 3.03629 0.00000 -0.00033 -0.00171 -0.00204 3.03425 D12 -1.13257 0.00000 -0.00051 -0.00263 -0.00314 -1.13571 D13 3.12258 0.00000 -0.00010 -0.00068 -0.00077 3.12181 D14 -0.99330 0.00000 -0.00012 -0.00094 -0.00106 -0.99436 D15 0.96066 0.00000 -0.00013 -0.00107 -0.00120 0.95946 D16 -0.01899 0.00000 -0.00011 -0.00046 -0.00057 -0.01956 D17 2.14831 0.00000 -0.00012 -0.00073 -0.00085 2.14746 D18 -2.18091 0.00000 -0.00014 -0.00085 -0.00099 -2.18190 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004486 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-1.118932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001880 -0.022906 -0.000135 2 6 0 -0.001783 0.007860 1.465485 3 6 0 1.267881 0.002889 2.197664 4 1 0 1.236868 -0.734684 3.013545 5 1 0 2.151716 -0.130494 1.572333 6 1 0 1.337250 0.974219 2.724393 7 6 0 -1.271673 0.043289 2.197823 8 1 0 -1.169272 0.044835 3.283459 9 1 0 -1.848765 0.922060 1.862570 10 1 0 -1.890851 -0.810570 1.872109 11 1 0 -0.983830 0.107468 -0.456897 12 1 0 0.724539 0.702005 -0.397691 13 1 0 0.415051 -1.003140 -0.300446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465943 0.000000 3 C 2.538361 1.465659 0.000000 4 H 3.335175 2.117101 1.100290 0.000000 5 H 2.668746 2.160582 1.090868 1.810824 0.000000 6 H 3.195399 2.076465 1.107130 1.736097 1.791923 7 C 2.539247 1.466354 2.539875 2.750168 3.484398 8 H 3.485597 2.160886 2.668413 2.543622 3.740007 9 H 2.788120 2.098757 3.266595 3.686553 4.146800 10 H 2.773792 2.098511 3.278001 3.330355 4.110318 11 H 1.090804 2.160993 3.482503 4.205316 3.742465 12 H 1.100559 2.116791 2.742234 3.736721 2.571163 13 H 1.106742 2.077110 2.824884 3.424908 2.699040 6 7 8 9 10 6 H 0.000000 7 C 2.819643 0.000000 8 H 2.731110 1.090456 0.000000 9 H 3.300931 1.103480 1.802820 0.000000 10 H 3.785829 1.103878 1.801195 1.733168 0.000000 11 H 4.032279 2.671050 3.745474 2.606070 2.662658 12 H 3.193262 3.339979 4.191569 3.432068 3.778907 13 H 3.729618 3.190831 4.056194 3.675581 3.173998 11 12 13 11 H 0.000000 12 H 1.809835 0.000000 13 H 1.792985 1.735729 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.093063 1.462280 0.007532 2 6 0 0.000355 -0.000709 0.000014 3 6 0 1.221296 -0.811516 -0.007351 4 1 0 1.149852 -1.604924 -0.766321 5 1 0 2.144653 -0.240284 -0.112706 6 1 0 1.242959 -1.365919 0.950723 7 6 0 -1.313541 -0.651763 -0.000422 8 1 0 -1.279784 -1.741399 -0.025877 9 1 0 -1.881300 -0.302891 0.879127 10 1 0 -1.898264 -0.266029 -0.853566 11 1 0 -0.859977 1.976914 0.136843 12 1 0 0.832283 1.794588 0.752082 13 1 0 0.542545 1.760201 -0.958949 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2488038 8.2351520 4.4509939 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8460531566 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000071 -0.000162 0.003836 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554203120 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000046417 0.000052555 -0.000004060 2 6 -0.000010759 -0.000070241 0.000009927 3 6 -0.000031177 0.000035584 -0.000008523 4 1 0.000010328 -0.000017106 0.000023293 5 1 -0.000005979 -0.000007323 -0.000013408 6 1 0.000004867 0.000006655 0.000018353 7 6 0.000019598 0.000036989 -0.000032443 8 1 -0.000006040 -0.000009384 0.000029103 9 1 0.000003967 0.000013615 0.000002523 10 1 0.000012739 -0.000021489 -0.000010218 11 1 0.000011563 0.000002849 0.000008121 12 1 0.000009237 -0.000002939 -0.000024534 13 1 0.000028072 -0.000019764 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070241 RMS 0.000023097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036096 RMS 0.000014847 Search for a local minimum. Step number 23 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 18 20 21 22 23 DE= -1.48D-07 DEPred=-1.12D-08 R= 1.33D+01 Trust test= 1.33D+01 RLast= 9.59D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00011 0.00178 0.00402 0.01830 0.02915 Eigenvalues --- 0.05561 0.05769 0.05905 0.06247 0.07978 Eigenvalues --- 0.11849 0.14311 0.15285 0.15701 0.15753 Eigenvalues --- 0.16103 0.16298 0.16683 0.19266 0.20942 Eigenvalues --- 0.22940 0.28639 0.31345 0.32031 0.32403 Eigenvalues --- 0.32644 0.32883 0.33430 0.33838 0.34514 Eigenvalues --- 0.34797 0.39455 0.42806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.11509192D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.16074 0.53321 0.43508 -0.13028 0.00125 Iteration 1 RMS(Cart)= 0.00111758 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77023 0.00002 0.00002 0.00001 0.00003 2.77026 R2 2.06132 -0.00001 -0.00003 -0.00001 -0.00005 2.06128 R3 2.07975 0.00001 0.00011 -0.00001 0.00010 2.07985 R4 2.09144 0.00003 0.00001 0.00002 0.00003 2.09147 R5 2.76969 -0.00001 -0.00002 0.00000 -0.00002 2.76967 R6 2.77101 -0.00003 -0.00007 -0.00001 -0.00008 2.77092 R7 2.07925 0.00003 0.00019 -0.00003 0.00015 2.07940 R8 2.06144 0.00000 0.00002 -0.00002 0.00000 2.06145 R9 2.09217 0.00001 -0.00004 -0.00001 -0.00004 2.09213 R10 2.06066 0.00003 0.00008 0.00000 0.00008 2.06074 R11 2.08528 0.00001 0.00001 -0.00001 0.00000 2.08528 R12 2.08603 0.00001 0.00007 -0.00001 0.00006 2.08609 A1 2.00006 -0.00001 0.00002 0.00002 0.00005 2.00010 A2 1.92547 0.00004 -0.00022 0.00008 -0.00013 1.92534 A3 1.86487 -0.00002 0.00030 -0.00012 0.00018 1.86505 A4 1.94356 -0.00001 -0.00022 0.00006 -0.00016 1.94340 A5 1.90854 0.00001 0.00033 -0.00001 0.00032 1.90886 A6 1.80978 -0.00001 -0.00022 -0.00005 -0.00027 1.80951 A7 2.09374 0.00001 0.00001 -0.00001 0.00000 2.09374 A8 2.09413 -0.00001 -0.00004 0.00001 -0.00002 2.09411 A9 2.09532 0.00000 0.00002 0.00000 0.00002 2.09534 A10 1.92654 0.00002 -0.00031 0.00009 -0.00022 1.92631 A11 1.99974 -0.00003 -0.00015 -0.00001 -0.00016 1.99959 A12 1.86395 0.00002 0.00056 -0.00007 0.00049 1.86444 A13 1.94544 0.00000 -0.00033 0.00006 -0.00027 1.94517 A14 1.81018 -0.00001 -0.00012 -0.00003 -0.00015 1.81003 A15 1.90629 0.00001 0.00040 -0.00004 0.00036 1.90665 A16 1.99976 0.00002 0.00009 0.00001 0.00010 1.99986 A17 1.89696 0.00000 0.00012 0.00000 0.00012 1.89708 A18 1.89622 -0.00003 -0.00029 -0.00001 -0.00030 1.89592 A19 1.92885 0.00000 0.00006 0.00001 0.00006 1.92891 A20 1.92573 0.00000 -0.00013 0.00000 -0.00013 1.92560 A21 1.80597 0.00002 0.00016 -0.00001 0.00015 1.80612 D1 -3.01605 0.00000 -0.00159 0.00015 -0.00144 -3.01750 D2 0.12577 -0.00001 -0.00177 0.00017 -0.00160 0.12416 D3 -0.80597 0.00001 -0.00205 0.00032 -0.00173 -0.80770 D4 2.33585 0.00000 -0.00223 0.00034 -0.00189 2.33396 D5 1.15020 0.00000 -0.00225 0.00024 -0.00201 1.14819 D6 -1.99117 -0.00001 -0.00243 0.00026 -0.00217 -1.99334 D7 -2.32041 0.00000 0.00220 -0.00032 0.00187 -2.31854 D8 -0.10711 -0.00001 0.00136 -0.00017 0.00119 -0.10593 D9 2.00611 0.00000 0.00219 -0.00029 0.00190 2.00801 D10 0.82095 0.00001 0.00238 -0.00034 0.00203 0.82299 D11 3.03425 0.00000 0.00154 -0.00020 0.00135 3.03560 D12 -1.13571 0.00000 0.00237 -0.00031 0.00206 -1.13365 D13 3.12181 -0.00001 0.00059 -0.00012 0.00047 3.12228 D14 -0.99436 0.00000 0.00082 -0.00010 0.00072 -0.99364 D15 0.95946 0.00001 0.00092 -0.00012 0.00081 0.96027 D16 -0.01956 -0.00001 0.00041 -0.00009 0.00031 -0.01925 D17 2.14746 -0.00001 0.00064 -0.00008 0.00056 2.14802 D18 -2.18190 0.00000 0.00074 -0.00010 0.00065 -2.18126 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003042 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-3.353552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001991 -0.023225 -0.000134 2 6 0 -0.001835 0.007867 1.465496 3 6 0 1.267842 0.002758 2.197630 4 1 0 1.237134 -0.736094 3.012473 5 1 0 2.151610 -0.129813 1.572029 6 1 0 1.337013 0.973222 2.725932 7 6 0 -1.271665 0.043961 2.197817 8 1 0 -1.169339 0.046179 3.283502 9 1 0 -1.848831 0.922439 1.861921 10 1 0 -1.890626 -0.810324 1.872691 11 1 0 -0.984084 0.105858 -0.456897 12 1 0 0.723386 0.702754 -0.397787 13 1 0 0.416637 -1.002751 -0.300461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465959 0.000000 3 C 2.538369 1.465648 0.000000 4 H 3.334579 2.116993 1.100371 0.000000 5 H 2.668530 2.160470 1.090870 1.810725 0.000000 6 H 3.196447 2.076806 1.107108 1.736042 1.792135 7 C 2.539207 1.466310 2.539841 2.750676 3.484339 8 H 3.485654 2.160944 2.668493 2.544901 3.740163 9 H 2.787893 2.098807 3.266828 3.687503 4.146661 10 H 2.773796 2.098280 3.277592 3.329789 4.110130 11 H 1.090780 2.161021 3.482573 4.204667 3.742280 12 H 1.100611 2.116752 2.742739 3.736857 2.571608 13 H 1.106760 2.077275 2.824191 3.423427 2.697845 6 7 8 9 10 6 H 0.000000 7 C 2.819155 0.000000 8 H 2.729853 1.090498 0.000000 9 H 3.301317 1.103482 1.802895 0.000000 10 H 3.785065 1.103912 1.801177 1.733301 0.000000 11 H 4.033636 2.670963 3.745459 2.606053 2.662365 12 H 3.194889 3.339371 4.191108 3.430866 3.778563 13 H 3.729694 3.191765 4.057137 3.676221 3.175387 11 12 13 11 H 0.000000 12 H 1.809761 0.000000 13 H 1.793183 1.735603 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.092283 1.462331 0.007478 2 6 0 0.000333 -0.000722 -0.000014 3 6 0 1.221682 -0.810895 -0.007229 4 1 0 1.151276 -1.603149 -0.767619 5 1 0 2.144740 -0.238948 -0.111334 6 1 0 1.242987 -1.366999 0.949840 7 6 0 -1.313200 -0.652410 -0.000371 8 1 0 -1.279001 -1.742085 -0.025344 9 1 0 -1.881469 -0.303317 0.878763 10 1 0 -1.897619 -0.267389 -0.854090 11 1 0 -0.861172 1.976529 0.135252 12 1 0 0.830029 1.794994 0.753408 13 1 0 0.543650 1.760535 -0.958058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2486635 8.2353818 4.4510251 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8459082896 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000114 -0.000246 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -157.554203150 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000006778 0.000011078 -0.000002276 2 6 -0.000001878 -0.000005987 -0.000002534 3 6 -0.000000688 0.000004563 0.000000472 4 1 0.000000478 -0.000002660 0.000003345 5 1 0.000000430 0.000000748 0.000001679 6 1 -0.000000601 -0.000001405 0.000002989 7 6 -0.000002345 -0.000000623 -0.000002513 8 1 -0.000000280 -0.000003554 0.000001595 9 1 0.000002913 0.000000748 0.000000502 10 1 0.000001209 -0.000000826 -0.000004784 11 1 0.000002239 -0.000000103 0.000003322 12 1 0.000000247 -0.000000324 -0.000002924 13 1 0.000005055 -0.000001656 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011078 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008824 RMS 0.000002869 Search for a local minimum. Step number 24 out of a maximum of 61 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 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 12 18 20 21 22 23 24 DE= -3.09D-08 DEPred=-3.35D-08 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.47D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 -1 0 0 0 0 0 -1 0 0 1 1 1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00024 0.00089 0.00344 0.01906 0.03007 Eigenvalues --- 0.05119 0.05750 0.06022 0.06093 0.07968 Eigenvalues --- 0.12031 0.13881 0.15216 0.15609 0.15993 Eigenvalues --- 0.16065 0.16260 0.17021 0.17751 0.21941 Eigenvalues --- 0.22855 0.26513 0.30795 0.31913 0.32148 Eigenvalues --- 0.32502 0.33067 0.33583 0.34371 0.34747 Eigenvalues --- 0.36500 0.37212 0.43774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.10224953D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42256 0.03242 0.42166 0.30086 -0.17750 Iteration 1 RMS(Cart)= 0.00049866 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 0.00000 -0.00001 -0.00002 -0.00002 2.77024 R2 2.06128 0.00000 0.00000 -0.00001 -0.00001 2.06127 R3 2.07985 0.00000 0.00001 -0.00001 0.00000 2.07985 R4 2.09147 0.00000 -0.00001 0.00002 0.00001 2.09149 R5 2.76967 0.00000 0.00000 0.00001 0.00002 2.76969 R6 2.77092 0.00000 0.00000 0.00001 0.00001 2.77094 R7 2.07940 0.00000 0.00004 0.00003 0.00008 2.07948 R8 2.06145 0.00000 0.00002 0.00000 0.00002 2.06147 R9 2.09213 0.00000 0.00003 0.00001 0.00003 2.09217 R10 2.06074 0.00000 0.00000 0.00000 0.00000 2.06075 R11 2.08528 0.00000 0.00001 0.00005 0.00006 2.08534 R12 2.08609 0.00000 0.00001 -0.00002 -0.00001 2.08608 A1 2.00010 0.00000 -0.00001 0.00007 0.00006 2.00016 A2 1.92534 0.00001 -0.00005 0.00005 0.00000 1.92534 A3 1.86505 -0.00001 0.00005 -0.00016 -0.00011 1.86494 A4 1.94340 0.00000 -0.00003 0.00013 0.00010 1.94350 A5 1.90886 0.00000 0.00002 -0.00002 0.00000 1.90886 A6 1.80951 0.00000 0.00002 -0.00010 -0.00008 1.80943 A7 2.09374 0.00001 0.00001 0.00002 0.00003 2.09377 A8 2.09411 -0.00001 -0.00001 0.00005 0.00004 2.09415 A9 2.09534 0.00000 0.00000 -0.00007 -0.00007 2.09527 A10 1.92631 0.00000 -0.00006 -0.00012 -0.00018 1.92613 A11 1.99959 0.00000 0.00000 0.00003 0.00002 1.99961 A12 1.86444 0.00000 0.00006 0.00008 0.00013 1.86457 A13 1.94517 0.00000 -0.00003 0.00004 0.00001 1.94518 A14 1.81003 0.00000 0.00000 -0.00013 -0.00013 1.80990 A15 1.90665 0.00000 0.00004 0.00009 0.00014 1.90679 A16 1.99986 0.00000 -0.00001 -0.00001 -0.00002 1.99984 A17 1.89708 0.00000 0.00001 -0.00014 -0.00013 1.89695 A18 1.89592 0.00000 -0.00002 0.00015 0.00014 1.89605 A19 1.92891 0.00000 0.00001 -0.00007 -0.00006 1.92886 A20 1.92560 0.00000 0.00000 0.00012 0.00012 1.92572 A21 1.80612 0.00000 0.00001 -0.00006 -0.00005 1.80607 D1 -3.01750 0.00000 -0.00017 0.00003 -0.00014 -3.01763 D2 0.12416 0.00000 -0.00019 0.00015 -0.00004 0.12413 D3 -0.80770 0.00000 -0.00026 0.00031 0.00005 -0.80765 D4 2.33396 0.00000 -0.00028 0.00043 0.00015 2.33411 D5 1.14819 0.00000 -0.00023 0.00013 -0.00010 1.14809 D6 -1.99334 0.00000 -0.00025 0.00025 0.00000 -1.99334 D7 -2.31854 0.00000 0.00022 0.00076 0.00098 -2.31755 D8 -0.10593 0.00000 0.00012 0.00074 0.00086 -0.10506 D9 2.00801 0.00000 0.00022 0.00093 0.00115 2.00916 D10 0.82299 0.00000 0.00024 0.00065 0.00089 0.82388 D11 3.03560 0.00000 0.00015 0.00062 0.00077 3.03637 D12 -1.13365 0.00000 0.00024 0.00081 0.00105 -1.13260 D13 3.12228 0.00000 0.00011 -0.00056 -0.00045 3.12182 D14 -0.99364 0.00000 0.00013 -0.00077 -0.00065 -0.99429 D15 0.96027 0.00000 0.00014 -0.00084 -0.00070 0.95957 D16 -0.01925 0.00000 0.00009 -0.00045 -0.00036 -0.01960 D17 2.14802 0.00000 0.00010 -0.00065 -0.00055 2.14747 D18 -2.18126 0.00000 0.00011 -0.00072 -0.00060 -2.18186 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-6.317721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.466 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1068 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4656 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4663 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1004 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0909 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1071 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1035 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.5975 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.3138 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.8595 -DE/DX = 0.0 ! ! A4 A(11,1,12) 111.3487 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.3697 -DE/DX = 0.0 ! ! A6 A(12,1,13) 103.6773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9626 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9834 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.054 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.3696 -DE/DX = 0.0 ! ! A11 A(2,3,5) 114.5681 -DE/DX = 0.0 ! ! A12 A(2,3,6) 106.8245 -DE/DX = 0.0 ! ! A13 A(4,3,5) 111.4498 -DE/DX = 0.0 ! ! A14 A(4,3,6) 103.7071 -DE/DX = 0.0 ! ! A15 A(5,3,6) 109.243 -DE/DX = 0.0 ! ! A16 A(2,7,8) 114.5833 -DE/DX = 0.0 ! ! A17 A(2,7,9) 108.6948 -DE/DX = 0.0 ! ! A18 A(2,7,10) 108.6281 -DE/DX = 0.0 ! ! A19 A(8,7,9) 110.5187 -DE/DX = 0.0 ! ! A20 A(8,7,10) 110.3289 -DE/DX = 0.0 ! ! A21 A(9,7,10) 103.483 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -172.8898 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 7.1141 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -46.2778 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 133.726 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 65.7863 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -114.2099 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -132.8424 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -6.0691 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 115.0504 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 47.1538 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 173.927 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -64.9534 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 178.8934 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -56.9315 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 55.0194 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -1.1027 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 123.0723 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -124.9767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001991 -0.023225 -0.000134 2 6 0 -0.001835 0.007867 1.465496 3 6 0 1.267842 0.002758 2.197630 4 1 0 1.237134 -0.736094 3.012473 5 1 0 2.151610 -0.129813 1.572029 6 1 0 1.337013 0.973222 2.725932 7 6 0 -1.271665 0.043961 2.197817 8 1 0 -1.169339 0.046179 3.283502 9 1 0 -1.848831 0.922439 1.861921 10 1 0 -1.890626 -0.810324 1.872691 11 1 0 -0.984084 0.105858 -0.456897 12 1 0 0.723386 0.702754 -0.397787 13 1 0 0.416637 -1.002751 -0.300461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465959 0.000000 3 C 2.538369 1.465648 0.000000 4 H 3.334579 2.116993 1.100371 0.000000 5 H 2.668530 2.160470 1.090870 1.810725 0.000000 6 H 3.196447 2.076806 1.107108 1.736042 1.792135 7 C 2.539207 1.466310 2.539841 2.750676 3.484339 8 H 3.485654 2.160944 2.668493 2.544901 3.740163 9 H 2.787893 2.098807 3.266828 3.687503 4.146661 10 H 2.773796 2.098280 3.277592 3.329789 4.110130 11 H 1.090780 2.161021 3.482573 4.204667 3.742280 12 H 1.100611 2.116752 2.742739 3.736857 2.571608 13 H 1.106760 2.077275 2.824191 3.423427 2.697845 6 7 8 9 10 6 H 0.000000 7 C 2.819155 0.000000 8 H 2.729853 1.090498 0.000000 9 H 3.301317 1.103482 1.802895 0.000000 10 H 3.785065 1.103912 1.801177 1.733301 0.000000 11 H 4.033636 2.670963 3.745459 2.606053 2.662365 12 H 3.194889 3.339371 4.191108 3.430866 3.778563 13 H 3.729694 3.191765 4.057137 3.676221 3.175387 11 12 13 11 H 0.000000 12 H 1.809761 0.000000 13 H 1.793183 1.735603 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.092283 1.462331 0.007478 2 6 0 0.000333 -0.000722 -0.000014 3 6 0 1.221682 -0.810895 -0.007229 4 1 0 1.151276 -1.603149 -0.767619 5 1 0 2.144740 -0.238948 -0.111334 6 1 0 1.242987 -1.366999 0.949840 7 6 0 -1.313200 -0.652410 -0.000371 8 1 0 -1.279001 -1.742085 -0.025344 9 1 0 -1.881469 -0.303317 0.878763 10 1 0 -1.897619 -0.267389 -0.854090 11 1 0 -0.861172 1.976529 0.135252 12 1 0 0.830029 1.794994 0.753408 13 1 0 0.543650 1.760535 -0.958058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2486635 8.2353818 4.4510251 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51988 -10.40483 -10.40481 -10.40461 -1.06681 Alpha occ. eigenvalues -- -0.93087 -0.93059 -0.76213 -0.68014 -0.67996 Alpha occ. eigenvalues -- -0.67483 -0.60702 -0.60657 -0.59391 -0.58684 Alpha occ. eigenvalues -- -0.58662 Alpha virt. eigenvalues -- -0.32285 -0.10503 -0.05364 -0.05165 -0.04901 Alpha virt. eigenvalues -- -0.04711 -0.03085 -0.03063 -0.02203 0.00924 Alpha virt. eigenvalues -- 0.01587 0.09328 0.09552 0.29430 0.29529 Alpha virt. eigenvalues -- 0.32056 0.32296 0.38862 0.39333 0.47307 Alpha virt. eigenvalues -- 0.49116 0.49378 0.50820 0.55152 0.55454 Alpha virt. eigenvalues -- 0.64148 0.64494 0.66000 0.67995 0.71223 Alpha virt. eigenvalues -- 0.73282 0.73347 0.73645 0.76884 0.76927 Alpha virt. eigenvalues -- 0.99505 1.15015 1.15353 1.17781 1.18095 Alpha virt. eigenvalues -- 1.51902 1.60869 1.61029 1.67341 1.76818 Alpha virt. eigenvalues -- 1.80219 1.80463 1.88177 1.88903 2.00934 Alpha virt. eigenvalues -- 2.03407 2.12356 2.12561 2.16108 2.16542 Alpha virt. eigenvalues -- 2.32474 2.54885 2.55002 3.85531 4.03697 Alpha virt. eigenvalues -- 4.03743 4.21176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198240 0.387915 -0.055527 0.002656 -0.003513 0.001198 2 C 0.387915 4.728401 0.389449 -0.022330 -0.032793 -0.016556 3 C -0.055527 0.389449 5.196406 0.356219 0.377037 0.344032 4 H 0.002656 -0.022330 0.356219 0.434873 -0.018746 -0.014527 5 H -0.003513 -0.032793 0.377037 -0.018746 0.448226 -0.017428 6 H 0.001198 -0.016556 0.344032 -0.014527 -0.017428 0.433425 7 C -0.056117 0.388240 -0.055510 -0.003519 0.004125 -0.002641 8 H 0.004145 -0.032485 -0.003627 0.001908 0.000069 0.000823 9 H -0.003515 -0.019385 0.002063 0.000239 -0.000108 -0.000621 10 H -0.002773 -0.019785 0.002013 -0.000396 -0.000152 0.000219 11 H 0.377122 -0.032815 0.004113 -0.000105 0.000074 -0.000169 12 H 0.356472 -0.022542 -0.003137 0.000196 0.001701 -0.000476 13 H 0.343900 -0.016328 -0.003040 -0.000501 0.000884 0.000279 7 8 9 10 11 12 1 C -0.056117 0.004145 -0.003515 -0.002773 0.377122 0.356472 2 C 0.388240 -0.032485 -0.019385 -0.019785 -0.032815 -0.022542 3 C -0.055510 -0.003627 0.002063 0.002013 0.004113 -0.003137 4 H -0.003519 0.001908 0.000239 -0.000396 -0.000105 0.000196 5 H 0.004125 0.000069 -0.000108 -0.000152 0.000074 0.001701 6 H -0.002641 0.000823 -0.000621 0.000219 -0.000169 -0.000476 7 C 5.197536 0.377243 0.350052 0.350522 -0.003442 0.002608 8 H 0.377243 0.448769 -0.018185 -0.018172 0.000069 -0.000121 9 H 0.350052 -0.018185 0.434640 -0.014448 0.001410 -0.000416 10 H 0.350522 -0.018172 -0.014448 0.433507 0.001164 0.000190 11 H -0.003442 0.000069 0.001410 0.001164 0.448354 -0.018746 12 H 0.002608 -0.000121 -0.000416 0.000190 -0.018746 0.434541 13 H 0.001221 -0.000140 0.000293 -0.000619 -0.017471 -0.014542 13 1 C 0.343900 2 C -0.016328 3 C -0.003040 4 H -0.000501 5 H 0.000884 6 H 0.000279 7 C 0.001221 8 H -0.000140 9 H 0.000293 10 H -0.000619 11 H -0.017471 12 H -0.014542 13 H 0.434288 Mulliken charges: 1 1 C -0.550203 2 C 0.321015 3 C -0.550492 4 H 0.264032 5 H 0.240623 6 H 0.272441 7 C -0.550319 8 H 0.239703 9 H 0.267981 10 H 0.268730 11 H 0.240442 12 H 0.264272 13 H 0.271776 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226287 2 C 0.321015 3 C 0.226604 7 C 0.226094 Electronic spatial extent (au): = 325.0805 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0051 Y= 0.0149 Z= 0.0017 Tot= 0.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3598 YY= -17.4323 ZZ= -22.5720 XY= -0.0302 XZ= 0.1202 YZ= -0.2873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7615 YY= 1.6891 ZZ= -3.4506 XY= -0.0302 XZ= 0.1202 YZ= -0.2873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2080 YYY= 1.7933 ZZZ= 0.0133 XYY= 2.2273 XXY= -1.8034 XXZ= 0.4009 XZZ= -0.0591 YZZ= 0.0741 YYZ= -0.4049 XYZ= -0.2729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6751 YYYY= -164.4981 ZZZZ= -38.1011 XXXY= 0.0806 XXXZ= 0.0428 YYYX= -0.0351 YYYZ= 0.6877 ZZZX= 0.4655 ZZZY= -1.8829 XXYY= -54.9797 XXZZ= -32.7696 YYZZ= -32.9566 XXYZ= 0.2064 YYXZ= 0.0175 ZZXY= -0.1775 N-N= 1.268459082896D+02 E-N=-6.094497425078D+02 KE= 1.559212939073D+02 B after Tr= 0.002652 0.014324 0.000800 Rot= 0.999992 -0.003501 0.000179 -0.002089 Ang= -0.47 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.46595949 B2=1.46564848 B3=1.10037087 B4=1.09087011 B5=1.10710784 B6=1.46631012 B7=1.09049819 B8=1.1034815 B9=1.10391238 B10=1.09078048 B11=1.10061126 B12=1.1067602 A1=119.96262853 A2=110.3695642 A3=114.56806406 A4=106.82448633 A5=119.98338102 A6=114.58334816 A7=108.69477153 A8=108.62810273 A9=114.5974909 A10=110.31378938 A11=106.85951383 D1=-132.84237607 D2=-6.06914886 D3=115.05042689 D4=-179.99613575 D5=178.89338892 D6=-56.93154171 D7=55.01941535 D8=-172.88976908 D9=-46.2778154 D10=65.78626323 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H9(1+)\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9(+1) tertiary cation\\1,1\C,-0.0025253546,-0.0334922655,-0.0001155299\C,-0.002369255 8,-0.0024009622,1.4655142085\C,1.2673075392,-0.0075092472,2.1976482207 \H,1.2365989302,-0.7463617778,3.0124917431\H,2.1510753183,-0.140080811 1,1.5720469924\H,1.3364786128,0.9629543427,2.7259507497\C,-1.272199306 8,0.0336930464,2.1978353368\H,-1.1698739494,0.0359112366,3.2835198728\ H,-1.8493652694,0.9121716963,1.8619393041\H,-1.8911609405,-0.820591467 2,1.8727091981\H,-0.9846185303,0.0955900794,-0.4568789132\H,0.72285147 48,0.6924865554,-0.3977690936\H,0.4161027555,-1.0130189291,-0.30044229 19\\Version=EM64L-G09RevD.01\State=1-A\HF=-157.5542032\RMSD=3.907e-09\ RMSF=3.165e-06\Dipole=-0.0023473,0.0005665,-0.0057539\Quadrupole=1.314 3262,-2.5539463,1.2396201,0.0507515,0.0203758,0.3075081\PG=C01 [X(C4H9 )]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 9 minutes 54.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:07:48 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.chk" ------------------------ C4H9(+1) tertiary cation ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0019907145,-0.02322465,-0.0001337887 C,0,-0.0018346156,0.0078666533,1.4654959496 C,0,1.2678421794,0.0027583683,2.1976299619 H,0,1.2371335704,-0.7360941623,3.0124734843 H,0,2.1516099585,-0.1298131956,1.5720287336 H,0,1.3370132529,0.9732219582,2.7259324908 C,0,-1.2716646667,0.0439606619,2.1978170779 H,0,-1.1693393093,0.0461788522,3.2835016139 H,0,-1.8488306292,0.9224393118,1.8619210452 H,0,-1.8906263004,-0.8103238516,1.8726909393 H,0,-0.9840838902,0.1058576949,-0.4568971721 H,0,0.7233861149,0.702754171,-0.3977873525 H,0,0.4166373957,-1.0027513136,-0.3004605507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.466 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1068 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4656 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4663 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1004 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1035 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.1039 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 114.5975 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.3138 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 106.8595 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 111.3487 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 109.3697 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 103.6773 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9626 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.9834 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.054 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.3696 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 114.5681 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 106.8245 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 111.4498 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 103.7071 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 109.243 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 114.5833 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 108.6948 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 108.6281 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 110.5187 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 110.3289 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 103.483 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -172.8898 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 7.1141 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -46.2778 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 133.726 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 65.7863 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -114.2099 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -132.8424 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -6.0691 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 115.0504 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 47.1538 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 173.927 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -64.9534 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 178.8934 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -56.9315 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 55.0194 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -1.1027 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 123.0723 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) -124.9767 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 -0.001991 -0.023225 -0.000134 2 6 0 -0.001835 0.007867 1.465496 3 6 0 1.267842 0.002758 2.197630 4 1 0 1.237134 -0.736094 3.012473 5 1 0 2.151610 -0.129813 1.572029 6 1 0 1.337013 0.973222 2.725932 7 6 0 -1.271665 0.043961 2.197817 8 1 0 -1.169339 0.046179 3.283502 9 1 0 -1.848831 0.922439 1.861921 10 1 0 -1.890626 -0.810324 1.872691 11 1 0 -0.984084 0.105858 -0.456897 12 1 0 0.723386 0.702754 -0.397787 13 1 0 0.416637 -1.002751 -0.300461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465959 0.000000 3 C 2.538369 1.465648 0.000000 4 H 3.334579 2.116993 1.100371 0.000000 5 H 2.668530 2.160470 1.090870 1.810725 0.000000 6 H 3.196447 2.076806 1.107108 1.736042 1.792135 7 C 2.539207 1.466310 2.539841 2.750676 3.484339 8 H 3.485654 2.160944 2.668493 2.544901 3.740163 9 H 2.787893 2.098807 3.266828 3.687503 4.146661 10 H 2.773796 2.098280 3.277592 3.329789 4.110130 11 H 1.090780 2.161021 3.482573 4.204667 3.742280 12 H 1.100611 2.116752 2.742739 3.736857 2.571608 13 H 1.106760 2.077275 2.824191 3.423427 2.697845 6 7 8 9 10 6 H 0.000000 7 C 2.819155 0.000000 8 H 2.729853 1.090498 0.000000 9 H 3.301317 1.103482 1.802895 0.000000 10 H 3.785065 1.103912 1.801177 1.733301 0.000000 11 H 4.033636 2.670963 3.745459 2.606053 2.662365 12 H 3.194889 3.339371 4.191108 3.430866 3.778563 13 H 3.729694 3.191765 4.057137 3.676221 3.175387 11 12 13 11 H 0.000000 12 H 1.809761 0.000000 13 H 1.793183 1.735603 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 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 0.092283 1.462331 0.007478 2 6 0 0.000333 -0.000722 -0.000014 3 6 0 1.221682 -0.810895 -0.007229 4 1 0 1.151276 -1.603149 -0.767619 5 1 0 2.144740 -0.238948 -0.111334 6 1 0 1.242987 -1.366999 0.949840 7 6 0 -1.313200 -0.652410 -0.000371 8 1 0 -1.279001 -1.742085 -0.025344 9 1 0 -1.881469 -0.303317 0.878763 10 1 0 -1.897619 -0.267389 -0.854090 11 1 0 -0.861172 1.976529 0.135252 12 1 0 0.830029 1.794994 0.753408 13 1 0 0.543650 1.760535 -0.958058 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2486635 8.2353818 4.4510251 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8459082896 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379122/Gau-26541.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=5684669. 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) = -157.554203150 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 78 NOA= 16 NOB= 16 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=5648553. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.36D-15 2.38D-09 XBig12= 3.41D+01 3.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.36D-15 2.38D-09 XBig12= 5.50D-01 3.03D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 1.33D-03 1.22D-02. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 6.14D-07 2.46D-04. 39 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 2.57D-10 3.14D-06. 11 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 8.50D-14 6.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 206 with 42 vectors. Isotropic polarizability for W= 0.000000 41.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51988 -10.40483 -10.40481 -10.40461 -1.06681 Alpha occ. eigenvalues -- -0.93087 -0.93059 -0.76213 -0.68014 -0.67996 Alpha occ. eigenvalues -- -0.67483 -0.60702 -0.60657 -0.59391 -0.58684 Alpha occ. eigenvalues -- -0.58662 Alpha virt. eigenvalues -- -0.32285 -0.10503 -0.05364 -0.05165 -0.04901 Alpha virt. eigenvalues -- -0.04711 -0.03085 -0.03063 -0.02203 0.00924 Alpha virt. eigenvalues -- 0.01587 0.09328 0.09552 0.29430 0.29529 Alpha virt. eigenvalues -- 0.32056 0.32296 0.38862 0.39333 0.47307 Alpha virt. eigenvalues -- 0.49116 0.49378 0.50820 0.55152 0.55454 Alpha virt. eigenvalues -- 0.64148 0.64494 0.66000 0.67995 0.71223 Alpha virt. eigenvalues -- 0.73282 0.73347 0.73645 0.76884 0.76927 Alpha virt. eigenvalues -- 0.99505 1.15015 1.15353 1.17781 1.18095 Alpha virt. eigenvalues -- 1.51902 1.60869 1.61029 1.67341 1.76818 Alpha virt. eigenvalues -- 1.80219 1.80463 1.88177 1.88903 2.00934 Alpha virt. eigenvalues -- 2.03407 2.12356 2.12561 2.16108 2.16542 Alpha virt. eigenvalues -- 2.32474 2.54885 2.55002 3.85531 4.03697 Alpha virt. eigenvalues -- 4.03743 4.21176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198240 0.387915 -0.055527 0.002656 -0.003513 0.001198 2 C 0.387915 4.728401 0.389449 -0.022330 -0.032793 -0.016556 3 C -0.055527 0.389449 5.196406 0.356219 0.377037 0.344032 4 H 0.002656 -0.022330 0.356219 0.434873 -0.018746 -0.014527 5 H -0.003513 -0.032793 0.377037 -0.018746 0.448226 -0.017428 6 H 0.001198 -0.016556 0.344032 -0.014527 -0.017428 0.433425 7 C -0.056117 0.388240 -0.055510 -0.003519 0.004125 -0.002641 8 H 0.004145 -0.032485 -0.003627 0.001908 0.000069 0.000823 9 H -0.003515 -0.019385 0.002063 0.000239 -0.000108 -0.000621 10 H -0.002773 -0.019785 0.002013 -0.000396 -0.000152 0.000219 11 H 0.377122 -0.032815 0.004113 -0.000105 0.000074 -0.000169 12 H 0.356472 -0.022542 -0.003137 0.000196 0.001701 -0.000476 13 H 0.343900 -0.016328 -0.003040 -0.000501 0.000884 0.000279 7 8 9 10 11 12 1 C -0.056117 0.004145 -0.003515 -0.002773 0.377122 0.356472 2 C 0.388240 -0.032485 -0.019385 -0.019785 -0.032815 -0.022542 3 C -0.055510 -0.003627 0.002063 0.002013 0.004113 -0.003137 4 H -0.003519 0.001908 0.000239 -0.000396 -0.000105 0.000196 5 H 0.004125 0.000069 -0.000108 -0.000152 0.000074 0.001701 6 H -0.002641 0.000823 -0.000621 0.000219 -0.000169 -0.000476 7 C 5.197536 0.377243 0.350052 0.350522 -0.003442 0.002608 8 H 0.377243 0.448769 -0.018185 -0.018172 0.000069 -0.000121 9 H 0.350052 -0.018185 0.434640 -0.014448 0.001410 -0.000416 10 H 0.350522 -0.018172 -0.014448 0.433507 0.001164 0.000190 11 H -0.003442 0.000069 0.001410 0.001164 0.448354 -0.018746 12 H 0.002608 -0.000121 -0.000416 0.000190 -0.018746 0.434541 13 H 0.001221 -0.000140 0.000293 -0.000619 -0.017471 -0.014542 13 1 C 0.343900 2 C -0.016328 3 C -0.003040 4 H -0.000501 5 H 0.000884 6 H 0.000279 7 C 0.001221 8 H -0.000140 9 H 0.000293 10 H -0.000619 11 H -0.017471 12 H -0.014542 13 H 0.434288 Mulliken charges: 1 1 C -0.550203 2 C 0.321015 3 C -0.550492 4 H 0.264032 5 H 0.240623 6 H 0.272441 7 C -0.550319 8 H 0.239703 9 H 0.267981 10 H 0.268730 11 H 0.240442 12 H 0.264272 13 H 0.271776 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226286 2 C 0.321015 3 C 0.226604 7 C 0.226094 APT charges: 1 1 C -0.279690 2 C 0.817264 3 C -0.279300 4 H 0.125691 5 H 0.073879 6 H 0.141768 7 C -0.280351 8 H 0.071361 9 H 0.132977 10 H 0.136662 11 H 0.073449 12 H 0.127119 13 H 0.139173 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060051 2 C 0.817264 3 C 0.062037 7 C 0.060648 Electronic spatial extent (au): = 325.0805 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0051 Y= 0.0149 Z= 0.0017 Tot= 0.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3598 YY= -17.4323 ZZ= -22.5720 XY= -0.0302 XZ= 0.1202 YZ= -0.2873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7615 YY= 1.6891 ZZ= -3.4506 XY= -0.0302 XZ= 0.1202 YZ= -0.2873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2080 YYY= 1.7933 ZZZ= 0.0133 XYY= 2.2273 XXY= -1.8034 XXZ= 0.4009 XZZ= -0.0591 YZZ= 0.0741 YYZ= -0.4049 XYZ= -0.2729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.6751 YYYY= -164.4981 ZZZZ= -38.1011 XXXY= 0.0807 XXXZ= 0.0428 YYYX= -0.0351 YYYZ= 0.6877 ZZZX= 0.4655 ZZZY= -1.8829 XXYY= -54.9797 XXZZ= -32.7696 YYZZ= -32.9566 XXYZ= 0.2064 YYXZ= 0.0175 ZZXY= -0.1775 N-N= 1.268459082896D+02 E-N=-6.094497415657D+02 KE= 1.559212936317D+02 Exact polarizability: 46.819 -0.073 46.684 0.133 -0.502 31.910 Approx polarizability: 62.495 -0.166 62.222 0.378 -1.241 46.343 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 --- -33.0072 -21.6265 -0.0002 0.0004 0.0005 12.7414 Low frequencies --- 15.7277 49.0760 174.2011 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.2772297 8.6739838 30.0265798 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 -- -30.2735 48.9532 174.1813 Red. masses -- 1.0629 1.0630 1.0370 Frc consts -- 0.0006 0.0015 0.0185 IR Inten -- 0.6603 0.4153 17.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 0.00 0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 3 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.10 0.15 -0.12 -0.08 -0.28 0.32 -0.06 -0.24 0.26 5 1 0.02 0.01 0.27 -0.02 -0.02 -0.26 -0.02 -0.01 -0.25 6 1 -0.13 -0.20 -0.06 0.13 0.38 0.24 0.12 0.32 0.18 7 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.00 8 1 -0.01 0.01 -0.38 -0.01 0.01 -0.15 -0.02 0.00 -0.18 9 1 0.28 -0.34 0.31 0.00 -0.07 -0.02 0.17 -0.16 0.19 10 1 -0.27 0.34 0.33 -0.01 0.08 -0.02 -0.17 0.17 0.20 11 1 0.00 0.00 0.03 0.04 -0.01 0.36 -0.03 0.00 -0.26 12 1 0.09 0.05 -0.16 0.29 0.03 -0.27 -0.27 -0.08 0.31 13 1 -0.15 -0.06 -0.13 -0.40 -0.03 -0.17 0.37 0.08 0.21 4 5 6 A A A Frequencies -- 402.0173 404.9392 453.2205 Red. masses -- 2.0998 2.1275 1.5984 Frc consts -- 0.1999 0.2055 0.1934 IR Inten -- 0.1818 0.1073 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.01 0.18 -0.04 0.00 0.00 0.02 -0.03 2 6 -0.01 0.12 -0.04 -0.13 -0.01 0.01 0.00 0.02 0.22 3 6 -0.16 -0.06 0.00 -0.02 0.17 0.00 -0.02 -0.01 -0.03 4 1 -0.33 -0.09 0.06 0.17 0.18 -0.03 -0.31 0.05 -0.08 5 1 0.00 -0.31 0.03 -0.14 0.37 0.03 -0.04 -0.04 -0.32 6 1 -0.37 -0.02 0.04 0.10 0.15 -0.01 0.30 -0.09 -0.09 7 6 0.12 -0.14 0.00 -0.10 -0.11 0.00 0.02 -0.02 -0.03 8 1 0.46 -0.13 0.03 0.04 -0.11 -0.01 0.07 -0.01 -0.32 9 1 0.06 -0.32 0.03 -0.14 -0.19 0.00 -0.21 -0.27 -0.08 10 1 -0.05 -0.36 0.02 -0.14 -0.18 0.00 0.21 0.18 -0.08 11 1 0.08 0.18 0.06 0.36 0.28 0.01 -0.01 0.07 -0.32 12 1 0.08 0.05 0.02 0.33 -0.28 -0.04 -0.07 0.27 -0.08 13 1 0.05 0.18 0.02 0.28 -0.22 -0.02 0.11 -0.32 -0.09 7 8 9 A A A Frequencies -- 785.9083 809.6931 822.2679 Red. masses -- 1.8462 1.2307 1.6401 Frc consts -- 0.6718 0.4754 0.6533 IR Inten -- 0.7590 2.1988 1.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.05 -0.01 -0.03 0.07 0.01 0.11 0.08 2 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 3 6 0.11 -0.10 0.09 -0.02 0.00 0.04 0.10 -0.07 -0.09 4 1 -0.08 0.08 -0.09 -0.19 0.10 -0.06 0.39 -0.24 0.07 5 1 0.04 -0.02 -0.24 -0.05 0.03 -0.14 0.15 -0.09 0.24 6 1 0.57 -0.29 -0.06 0.25 -0.08 -0.03 -0.25 0.15 0.07 7 6 -0.13 -0.05 -0.03 0.02 0.02 -0.10 -0.12 -0.04 0.01 8 1 -0.09 -0.06 0.07 0.07 0.01 0.33 -0.07 -0.04 0.01 9 1 -0.07 -0.07 0.02 0.44 0.26 0.09 -0.12 -0.07 0.02 10 1 -0.24 -0.13 0.01 -0.42 -0.28 0.09 -0.16 -0.15 -0.01 11 1 0.02 0.09 0.18 -0.01 0.02 -0.18 -0.02 0.13 -0.26 12 1 0.00 -0.06 0.07 0.02 0.19 -0.06 -0.02 0.52 -0.08 13 1 -0.04 0.52 0.04 -0.01 -0.35 -0.04 0.02 -0.33 -0.07 10 11 12 A A A Frequencies -- 987.5375 993.0618 1002.3025 Red. masses -- 1.6886 1.6712 1.2634 Frc consts -- 0.9702 0.9710 0.7478 IR Inten -- 26.6700 27.1632 1.1587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.00 0.14 -0.02 -0.01 -0.06 0.02 0.00 2 6 0.05 0.10 -0.02 0.10 -0.05 0.02 0.02 0.00 0.00 3 6 0.09 0.04 0.02 -0.05 0.12 -0.01 0.07 0.08 0.01 4 1 -0.26 0.05 0.03 -0.30 0.05 0.08 -0.40 0.04 0.08 5 1 0.30 -0.30 -0.07 0.04 -0.04 -0.01 0.34 -0.37 -0.05 6 1 -0.10 -0.05 -0.03 -0.21 0.00 -0.06 -0.25 -0.05 -0.05 7 6 -0.11 0.10 0.02 -0.08 -0.06 -0.02 -0.02 -0.09 -0.01 8 1 0.44 0.11 -0.04 -0.22 -0.07 0.04 -0.43 -0.10 0.02 9 1 -0.27 -0.39 0.09 0.04 0.01 0.03 0.13 0.21 -0.03 10 1 -0.19 -0.33 -0.11 -0.08 -0.04 -0.01 0.07 0.18 0.05 11 1 -0.04 -0.16 0.01 -0.16 -0.58 -0.02 0.10 0.31 0.02 12 1 0.05 -0.18 -0.04 -0.19 0.42 0.12 0.11 -0.20 -0.05 13 1 0.05 -0.08 0.04 -0.20 0.30 -0.06 0.10 -0.14 0.03 13 14 15 A A A Frequencies -- 1132.3886 1311.0964 1313.6501 Red. masses -- 2.1870 1.6443 1.6308 Frc consts -- 1.6523 1.6654 1.6581 IR Inten -- 29.7685 133.0245 121.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.12 -0.09 0.01 0.01 -0.02 -0.07 -0.01 2 6 0.01 -0.01 0.25 0.18 -0.08 -0.01 0.08 0.18 0.01 3 6 0.01 0.00 -0.12 -0.07 0.00 0.01 -0.02 -0.09 0.00 4 1 0.15 -0.21 0.11 -0.09 0.06 -0.05 0.04 0.29 -0.37 5 1 0.07 -0.01 0.32 -0.24 0.26 0.00 -0.11 0.09 0.05 6 1 -0.22 0.21 0.04 -0.03 0.06 0.04 0.04 0.41 0.27 7 6 -0.01 0.03 -0.12 -0.08 0.02 0.00 0.00 -0.08 -0.01 8 1 0.10 0.02 0.33 -0.05 0.01 0.00 -0.36 -0.09 0.04 9 1 0.26 0.00 0.09 0.22 -0.21 0.26 -0.22 0.06 -0.19 10 1 -0.31 -0.12 0.05 0.22 -0.19 -0.27 -0.21 0.10 0.21 11 1 0.06 0.03 0.33 0.07 0.29 0.00 -0.08 -0.22 0.05 12 1 -0.07 -0.30 0.09 0.24 0.13 -0.34 0.12 -0.03 -0.14 13 1 0.11 0.25 0.05 0.33 0.18 0.24 0.18 0.02 0.10 16 17 18 A A A Frequencies -- 1362.4213 1374.5108 1376.3772 Red. masses -- 1.1375 1.3753 1.3916 Frc consts -- 1.2440 1.5309 1.5533 IR Inten -- 0.0408 80.9721 81.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 0.00 -0.01 0.00 -0.02 0.09 -0.01 2 6 0.00 0.00 0.00 0.03 0.14 0.00 0.14 -0.03 -0.01 3 6 0.03 -0.05 0.01 -0.07 0.02 -0.02 -0.05 0.02 0.00 4 1 -0.13 0.25 -0.28 0.33 -0.26 0.23 0.00 -0.12 0.14 5 1 -0.05 0.09 -0.07 0.08 -0.18 0.17 -0.14 0.16 0.00 6 1 -0.15 0.28 0.20 0.43 -0.23 -0.17 0.03 -0.16 -0.10 7 6 -0.06 -0.01 0.00 -0.06 -0.05 0.00 0.03 0.03 0.01 8 1 0.11 0.00 0.00 -0.09 -0.06 -0.01 -0.27 0.01 -0.05 9 1 0.31 -0.02 0.24 0.29 0.05 0.19 -0.30 -0.16 -0.13 10 1 0.31 0.00 -0.24 0.31 0.05 -0.19 -0.30 -0.22 0.12 11 1 -0.05 -0.10 0.06 -0.12 -0.25 0.04 -0.06 -0.02 0.13 12 1 -0.15 -0.26 0.29 0.07 -0.16 0.00 -0.08 -0.39 0.26 13 1 -0.18 -0.29 -0.21 0.07 -0.15 -0.02 -0.06 -0.45 -0.19 19 20 21 A A A Frequencies -- 1442.3438 1444.8819 1468.9989 Red. masses -- 1.0550 1.0573 1.0893 Frc consts -- 1.2931 1.3005 1.3850 IR Inten -- 0.3759 0.2839 50.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.01 0.00 0.04 0.00 0.02 -0.01 2 6 0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.05 -0.06 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.01 -0.01 4 1 -0.31 -0.01 -0.01 0.14 -0.03 0.02 -0.25 0.05 -0.03 5 1 0.06 0.00 0.55 -0.04 0.03 -0.19 0.10 -0.09 0.37 6 1 0.34 0.18 0.07 -0.13 -0.07 -0.03 0.32 0.12 0.05 7 6 0.01 0.01 0.02 0.00 0.00 -0.05 0.00 0.01 -0.02 8 1 -0.04 0.01 -0.14 -0.06 -0.02 0.58 0.09 0.00 0.41 9 1 -0.02 0.03 -0.01 -0.10 -0.38 0.05 -0.15 -0.26 0.00 10 1 -0.02 -0.12 -0.02 0.10 0.31 0.04 0.09 0.30 0.06 11 1 0.01 0.13 -0.44 -0.04 0.03 -0.41 0.02 -0.04 0.35 12 1 0.08 -0.21 0.03 0.14 -0.21 -0.01 -0.11 0.22 0.01 13 1 -0.31 0.20 -0.06 -0.23 0.12 -0.04 0.21 -0.22 0.02 22 23 24 A A A Frequencies -- 1512.4835 1516.0757 1518.7253 Red. masses -- 1.1496 1.3388 1.3267 Frc consts -- 1.5494 1.8130 1.8029 IR Inten -- 2.8699 13.7652 17.5478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.01 -0.10 -0.02 2 6 0.04 0.02 -0.01 0.12 0.00 0.00 -0.01 0.11 -0.02 3 6 0.05 -0.02 -0.01 -0.08 0.02 0.01 0.06 -0.04 -0.01 4 1 -0.30 -0.18 0.18 0.27 0.09 -0.09 -0.23 -0.19 0.17 5 1 -0.21 0.41 0.11 0.07 -0.23 -0.10 -0.20 0.38 0.09 6 1 -0.14 -0.16 -0.09 0.12 0.06 0.03 -0.08 -0.18 -0.09 7 6 -0.06 -0.06 0.00 -0.07 -0.04 0.00 0.02 0.00 0.00 8 1 0.48 -0.03 0.00 0.36 -0.02 0.00 -0.31 -0.02 0.07 9 1 -0.04 0.33 -0.13 -0.07 0.22 -0.10 0.05 -0.18 0.09 10 1 -0.02 0.34 0.15 -0.06 0.22 0.11 0.10 -0.08 -0.09 11 1 -0.09 -0.12 -0.05 0.27 0.47 0.04 0.26 0.33 0.16 12 1 0.12 -0.11 -0.06 -0.31 0.09 0.22 -0.33 0.25 0.18 13 1 0.07 -0.06 0.02 -0.28 0.03 -0.11 -0.18 0.03 -0.06 25 26 27 A A A Frequencies -- 2988.5069 2994.2777 3011.2584 Red. masses -- 1.0539 1.0540 1.0483 Frc consts -- 5.5458 5.5679 5.6008 IR Inten -- 88.4383 56.8070 25.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.02 -0.03 0.04 -0.01 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.01 -0.02 4 1 -0.02 -0.15 -0.17 -0.01 -0.08 -0.09 0.00 -0.02 -0.02 5 1 0.15 0.10 -0.03 0.08 0.06 -0.01 0.04 0.03 -0.01 6 1 0.02 -0.39 0.67 0.01 -0.23 0.40 0.00 -0.13 0.21 7 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 8 1 0.00 0.01 0.00 -0.01 0.11 0.00 0.01 -0.26 -0.01 9 1 0.02 -0.01 -0.03 0.13 -0.07 -0.21 -0.30 0.18 0.48 10 1 0.02 -0.01 0.02 0.14 -0.09 0.22 -0.34 0.22 -0.51 11 1 0.11 -0.05 -0.02 -0.15 0.08 0.03 -0.05 0.03 0.01 12 1 -0.10 -0.05 -0.12 0.13 0.05 0.15 0.03 0.01 0.03 13 1 -0.20 -0.14 0.45 0.30 0.20 -0.63 0.12 0.08 -0.25 28 29 30 A A A Frequencies -- 3044.1561 3059.8794 3061.6399 Red. masses -- 1.0918 1.0795 1.0776 Frc consts -- 5.9611 5.9553 5.9514 IR Inten -- 16.9100 25.1210 6.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.07 0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.07 4 1 0.00 0.00 0.00 -0.02 -0.23 -0.22 0.05 0.63 0.60 5 1 0.00 0.00 0.00 0.06 0.04 0.00 -0.19 -0.12 0.01 6 1 0.00 0.00 -0.01 0.00 0.07 -0.10 0.01 -0.14 0.20 7 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.39 -0.24 -0.57 0.01 -0.01 -0.02 0.02 -0.01 -0.03 10 1 -0.37 0.24 -0.50 0.00 0.00 0.00 0.01 -0.01 0.02 11 1 -0.01 0.01 0.00 0.18 -0.09 -0.01 0.07 -0.04 -0.01 12 1 0.01 0.00 0.01 -0.58 -0.26 -0.58 -0.22 -0.10 -0.22 13 1 0.00 0.00 0.00 0.13 0.09 -0.24 0.04 0.03 -0.07 31 32 33 A A A Frequencies -- 3182.4543 3183.3854 3185.2410 Red. masses -- 1.1013 1.1010 1.1001 Frc consts -- 6.5715 6.5739 6.5759 IR Inten -- 2.9531 3.7453 4.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.09 0.03 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 0.01 0.18 0.18 0.00 0.02 0.02 0.00 0.02 0.02 5 1 0.79 0.50 -0.09 0.08 0.05 -0.01 0.07 0.05 -0.01 6 1 -0.01 0.05 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.09 0.00 8 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.04 0.95 0.02 9 1 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.09 0.05 0.15 10 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.09 0.05 -0.14 11 1 -0.08 0.04 0.01 0.83 -0.44 -0.11 -0.09 0.05 0.01 12 1 -0.02 -0.01 -0.02 0.16 0.08 0.18 -0.02 -0.01 -0.02 13 1 0.00 0.00 0.01 0.04 0.04 -0.12 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 57.07043 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 218.791953 219.144814 405.466416 X 0.998095 -0.061690 0.000872 Y 0.061692 0.998093 -0.001944 Z -0.000750 0.001994 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39587 0.39524 0.21362 Rotational constants (GHZ): 8.24866 8.23538 4.45103 1 imaginary frequencies ignored. Zero-point vibrational energy 307253.9 (Joules/Mol) 73.43544 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.43 250.61 578.41 582.62 652.08 (Kelvin) 1130.75 1164.97 1183.06 1420.84 1428.79 1442.09 1629.25 1886.37 1890.05 1960.22 1977.61 1980.30 2075.21 2078.86 2113.56 2176.12 2181.29 2185.10 4299.79 4308.09 4332.52 4379.86 4402.48 4405.01 4578.84 4580.18 4582.85 Zero-point correction= 0.117027 (Hartree/Particle) Thermal correction to Energy= 0.122615 Thermal correction to Enthalpy= 0.123560 Thermal correction to Gibbs Free Energy= 0.088590 Sum of electronic and zero-point Energies= -157.437176 Sum of electronic and thermal Energies= -157.431588 Sum of electronic and thermal Enthalpies= -157.430643 Sum of electronic and thermal Free Energies= -157.465613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.942 18.535 73.599 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.046 Rotational 0.889 2.981 24.478 Vibrational 75.165 12.573 11.075 Vibration 1 0.595 1.978 4.859 Vibration 2 0.627 1.874 2.390 Vibration 3 0.768 1.466 0.955 Vibration 4 0.770 1.459 0.945 Vibration 5 0.812 1.354 0.786 Q Log10(Q) Ln(Q) Total Bot 0.178407D-40 -40.748587 -93.827089 Total V=0 0.120198D+14 13.079898 30.117577 Vib (Bot) 0.210929D-52 -52.675864 -121.290659 Vib (Bot) 1 0.422329D+01 0.625651 1.440615 Vib (Bot) 2 0.115539D+01 0.062730 0.144441 Vib (Bot) 3 0.442699D+00 -0.353891 -0.814864 Vib (Bot) 4 0.438559D+00 -0.357972 -0.824261 Vib (Bot) 5 0.377384D+00 -0.423216 -0.974491 Vib (V=0) 0.142109D+02 1.152621 2.654007 Vib (V=0) 1 0.475279D+01 0.676949 1.558732 Vib (V=0) 2 0.175894D+01 0.245252 0.564713 Vib (V=0) 3 0.116782D+01 0.067376 0.155138 Vib (V=0) 4 0.116508D+01 0.066356 0.152791 Vib (V=0) 5 0.112643D+01 0.051706 0.119056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169462D+08 7.229072 16.645553 Rotational 0.499120D+05 4.698205 10.818017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006771 0.000011060 -0.000002263 2 6 -0.000001895 -0.000005995 -0.000002537 3 6 -0.000000701 0.000004552 0.000000468 4 1 0.000000480 -0.000002657 0.000003343 5 1 0.000000435 0.000000749 0.000001680 6 1 -0.000000597 -0.000001395 0.000002994 7 6 -0.000002336 -0.000000633 -0.000002521 8 1 -0.000000281 -0.000003552 0.000001593 9 1 0.000002910 0.000000752 0.000000503 10 1 0.000001217 -0.000000816 -0.000004781 11 1 0.000002239 -0.000000100 0.000003321 12 1 0.000000250 -0.000000320 -0.000002927 13 1 0.000005050 -0.000001645 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011060 RMS 0.000003162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008819 RMS 0.000002868 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 --- -0.00006 0.00016 0.00230 0.01938 0.04621 Eigenvalues --- 0.04647 0.04744 0.05275 0.05308 0.05632 Eigenvalues --- 0.10921 0.11026 0.12321 0.12352 0.12639 Eigenvalues --- 0.13390 0.14552 0.14675 0.15200 0.20115 Eigenvalues --- 0.20157 0.31764 0.31884 0.32445 0.32578 Eigenvalues --- 0.32952 0.33393 0.34396 0.34460 0.35547 Eigenvalues --- 0.35739 0.35782 0.38106 Eigenvalue 1 is -6.38D-05 should be greater than 0.000000 Eigenvector: D18 D17 D15 D14 D16 1 -0.39097 -0.38941 -0.38260 -0.38105 -0.27733 D13 D12 D10 D9 D7 1 -0.26897 0.17223 0.16943 0.16387 0.16106 Angle between quadratic step and forces= 76.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01313977 RMS(Int)= 0.00012764 Iteration 2 RMS(Cart)= 0.00012801 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 0.00000 0.00000 -0.00020 -0.00020 2.77006 R2 2.06128 0.00000 0.00000 0.00008 0.00008 2.06135 R3 2.07985 0.00000 0.00000 -0.00045 -0.00045 2.07940 R4 2.09147 0.00000 0.00000 0.00050 0.00050 2.09197 R5 2.76967 0.00000 0.00000 0.00010 0.00010 2.76978 R6 2.77092 0.00000 0.00000 0.00009 0.00009 2.77102 R7 2.07940 0.00000 0.00000 0.00034 0.00034 2.07974 R8 2.06145 0.00000 0.00000 -0.00006 -0.00006 2.06138 R9 2.09213 0.00000 0.00000 -0.00035 -0.00035 2.09178 R10 2.06074 0.00000 0.00000 -0.00001 -0.00001 2.06073 R11 2.08528 0.00000 0.00000 0.00109 0.00109 2.08637 R12 2.08609 0.00000 0.00000 -0.00110 -0.00110 2.08499 A1 2.00010 0.00000 0.00000 -0.00011 -0.00011 1.99999 A2 1.92534 0.00001 0.00000 0.00216 0.00216 1.92750 A3 1.86505 -0.00001 0.00000 -0.00240 -0.00241 1.86265 A4 1.94340 0.00000 0.00000 0.00132 0.00131 1.94472 A5 1.90886 0.00000 0.00000 -0.00164 -0.00165 1.90721 A6 1.80951 0.00000 0.00000 0.00050 0.00050 1.81001 A7 2.09374 0.00001 0.00000 0.00026 0.00026 2.09400 A8 2.09411 -0.00001 0.00000 -0.00032 -0.00032 2.09379 A9 2.09534 0.00000 0.00000 0.00006 0.00006 2.09540 A10 1.92631 0.00000 0.00000 -0.00183 -0.00183 1.92448 A11 1.99959 0.00000 0.00000 0.00000 -0.00001 1.99958 A12 1.86444 0.00000 0.00000 0.00216 0.00216 1.86660 A13 1.94517 0.00000 0.00000 -0.00090 -0.00090 1.94426 A14 1.81003 0.00000 0.00000 -0.00044 -0.00044 1.80960 A15 1.90665 0.00000 0.00000 0.00117 0.00117 1.90782 A16 1.99986 0.00000 0.00000 0.00011 0.00009 1.99995 A17 1.89708 0.00000 0.00000 -0.00548 -0.00548 1.89160 A18 1.89592 0.00000 0.00000 0.00537 0.00536 1.90128 A19 1.92891 0.00000 0.00000 -0.00324 -0.00325 1.92566 A20 1.92560 0.00000 0.00000 0.00332 0.00330 1.92890 A21 1.80612 0.00000 0.00000 -0.00007 -0.00006 1.80606 D1 -3.01750 0.00000 0.00000 0.00584 0.00584 -3.01165 D2 0.12416 0.00000 0.00000 0.00516 0.00516 0.12933 D3 -0.80770 0.00000 0.00000 0.00938 0.00938 -0.79832 D4 2.33396 0.00000 0.00000 0.00869 0.00870 2.34266 D5 1.14819 0.00000 0.00000 0.00973 0.00973 1.15792 D6 -1.99334 0.00000 0.00000 0.00905 0.00905 -1.98429 D7 -2.31854 0.00000 0.00000 0.01260 0.01260 -2.30593 D8 -0.10593 0.00000 0.00000 0.00982 0.00982 -0.09610 D9 2.00801 0.00000 0.00000 0.01286 0.01286 2.02087 D10 0.82299 0.00000 0.00000 0.01329 0.01329 0.83627 D11 3.03560 0.00000 0.00000 0.01051 0.01051 3.04610 D12 -1.13365 0.00000 0.00000 0.01354 0.01354 -1.12011 D13 3.12228 0.00000 0.00000 -0.02020 -0.02020 3.10208 D14 -0.99364 0.00000 0.00000 -0.02867 -0.02866 -1.02230 D15 0.96027 0.00000 0.00000 -0.02880 -0.02881 0.93146 D16 -0.01925 0.00000 0.00000 -0.02088 -0.02088 -0.04013 D17 2.14802 0.00000 0.00000 -0.02935 -0.02934 2.11868 D18 -2.18126 0.00000 0.00000 -0.02948 -0.02949 -2.21074 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.036796 0.001800 NO RMS Displacement 0.013138 0.001200 NO Predicted change in Energy=-5.406400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H9(1+)\BESSELMAN\21-May-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H9(+1) tertiary cation\\1,1\C,-0.0019907145,-0.02322465,-0.000 1337887\C,-0.0018346156,0.0078666533,1.4654959496\C,1.2678421794,0.002 7583683,2.1976299619\H,1.2371335704,-0.7360941623,3.0124734843\H,2.151 6099585,-0.1298131956,1.5720287336\H,1.3370132529,0.9732219582,2.72593 24908\C,-1.2716646667,0.0439606619,2.1978170779\H,-1.1693393093,0.0461 788522,3.2835016139\H,-1.8488306292,0.9224393118,1.8619210452\H,-1.890 6263004,-0.8103238516,1.8726909393\H,-0.9840838902,0.1058576949,-0.456 8971721\H,0.7233861149,0.702754171,-0.3977873525\H,0.4166373957,-1.002 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:07:59 2019.