Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261921/Gau-908174.inp" -scrdir="/scratch/webmo-1704971/261921/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 908176. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ----------------- C3H8O isopropanol ----------------- Symbolic Z-matrix: Charge = 0 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 O 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.5 B7 1.05 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 180. D6 -120. D7 180. D8 -60. D9 60. 10 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.5 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(11,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,9) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(9,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(9,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) -60.0 estimate D2E/DX2 ! ! D21 D(9,2,7,8) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 8 0 -0.707107 1.224745 2.040000 8 1 0 -0.707107 1.224745 3.090000 9 1 0 -0.513831 -0.889981 1.903333 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 O 2.482257 1.500000 2.482257 2.716389 3.426188 8 H 3.398250 2.098214 2.690000 2.482794 3.684599 9 H 2.163046 1.090000 2.163046 2.488748 2.488748 10 H 1.090000 2.163046 3.462461 4.294772 3.737486 11 H 1.090000 2.163046 2.740870 3.737486 3.080996 12 H 1.090000 2.163046 2.740870 3.737486 2.514809 6 7 8 9 10 6 H 0.000000 7 O 2.716389 0.000000 8 H 3.035830 1.050000 0.000000 9 H 3.059760 2.127933 2.432612 0.000000 10 H 3.737486 2.716389 3.678079 2.488748 0.000000 11 H 2.514809 2.716389 3.678079 3.059760 1.779963 12 H 3.080996 3.426188 4.229452 2.488748 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.463794 -0.027196 -0.095244 2 6 0 -0.000294 -0.047659 0.381859 3 6 0 -0.717247 1.224681 -0.106742 4 1 0 -1.753517 1.210197 0.230948 5 1 0 -0.215200 2.103081 0.298795 6 1 0 -0.690478 1.261315 -1.195797 7 8 0 -0.691185 -1.256467 -0.176219 8 1 0 -1.689427 -1.270419 0.149078 9 1 0 -0.027063 -0.084293 1.470914 10 1 0 1.971248 -0.927747 0.250584 11 1 0 1.490563 0.009439 -1.184299 12 1 0 1.965841 0.851205 0.310293 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2760221 7.8268717 4.5953126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2660721174 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.62D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=77235630. 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) = -194.418905946 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12686 -10.22854 -10.16341 -10.16229 -0.98718 Alpha occ. eigenvalues -- -0.77586 -0.69245 -0.58614 -0.50297 -0.45262 Alpha occ. eigenvalues -- -0.43521 -0.39793 -0.39123 -0.37037 -0.35882 Alpha occ. eigenvalues -- -0.32662 -0.27715 Alpha virt. eigenvalues -- -0.00728 0.02185 0.02984 0.03386 0.05675 Alpha virt. eigenvalues -- 0.06407 0.06982 0.07574 0.08475 0.10552 Alpha virt. eigenvalues -- 0.10788 0.12790 0.15033 0.15709 0.17530 Alpha virt. eigenvalues -- 0.18302 0.18626 0.19115 0.21110 0.22795 Alpha virt. eigenvalues -- 0.23334 0.24007 0.26490 0.27089 0.29015 Alpha virt. eigenvalues -- 0.30779 0.34241 0.38405 0.40088 0.43453 Alpha virt. eigenvalues -- 0.45666 0.46386 0.48531 0.50667 0.51592 Alpha virt. eigenvalues -- 0.55798 0.56863 0.58480 0.59290 0.60712 Alpha virt. eigenvalues -- 0.62587 0.64498 0.68330 0.69924 0.71832 Alpha virt. eigenvalues -- 0.72585 0.78381 0.85512 0.89663 0.92768 Alpha virt. eigenvalues -- 0.93902 1.00492 1.02347 1.04812 1.08366 Alpha virt. eigenvalues -- 1.09506 1.11764 1.15262 1.18857 1.20579 Alpha virt. eigenvalues -- 1.24287 1.28180 1.29850 1.31575 1.38375 Alpha virt. eigenvalues -- 1.39884 1.45239 1.46317 1.51434 1.59171 Alpha virt. eigenvalues -- 1.65940 1.70590 1.72038 1.78047 1.80396 Alpha virt. eigenvalues -- 1.88509 1.91123 1.94088 2.01522 2.03176 Alpha virt. eigenvalues -- 2.12043 2.16677 2.18725 2.20244 2.22695 Alpha virt. eigenvalues -- 2.27843 2.28917 2.34461 2.35416 2.36418 Alpha virt. eigenvalues -- 2.38654 2.41044 2.44593 2.49128 2.58881 Alpha virt. eigenvalues -- 2.63674 2.67012 2.67494 2.68873 2.74169 Alpha virt. eigenvalues -- 2.80146 2.83291 2.86739 3.02289 3.20804 Alpha virt. eigenvalues -- 3.21525 3.24692 3.29915 3.31315 3.39284 Alpha virt. eigenvalues -- 3.43403 3.43852 3.47967 3.50628 3.56408 Alpha virt. eigenvalues -- 3.58579 3.60373 3.63975 3.67569 3.68498 Alpha virt. eigenvalues -- 3.98717 4.21735 4.22931 4.24936 4.26736 Alpha virt. eigenvalues -- 4.37219 4.46182 5.06058 5.30381 5.56387 Alpha virt. eigenvalues -- 6.87976 6.99751 7.02891 7.14104 7.35364 Alpha virt. eigenvalues -- 23.80501 23.98726 24.01362 49.93060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141605 0.243664 -0.109680 0.019547 0.000866 -0.012782 2 C 0.243664 4.855751 0.292813 -0.031468 -0.051885 -0.041688 3 C -0.109680 0.292813 5.049619 0.386565 0.415121 0.433355 4 H 0.019547 -0.031468 0.386565 0.589709 -0.026168 -0.028845 5 H 0.000866 -0.051885 0.415121 -0.026168 0.574999 -0.032316 6 H -0.012782 -0.041688 0.433355 -0.028845 -0.032316 0.549800 7 O -0.106265 0.290785 -0.037881 -0.008201 0.009084 -0.006460 8 H 0.018705 -0.014144 -0.008798 0.005768 0.000319 -0.001127 9 H -0.070890 0.423570 -0.018854 -0.008181 -0.004062 0.006941 10 H 0.395191 -0.033114 0.015435 -0.000421 -0.000131 -0.000041 11 H 0.420119 -0.041533 -0.008121 -0.000202 0.000010 0.003895 12 H 0.413821 -0.033512 -0.013002 0.000065 0.000565 0.000128 7 8 9 10 11 12 1 C -0.106265 0.018705 -0.070890 0.395191 0.420119 0.413821 2 C 0.290785 -0.014144 0.423570 -0.033114 -0.041533 -0.033512 3 C -0.037881 -0.008798 -0.018854 0.015435 -0.008121 -0.013002 4 H -0.008201 0.005768 -0.008181 -0.000421 -0.000202 0.000065 5 H 0.009084 0.000319 -0.004062 -0.000131 0.000010 0.000565 6 H -0.006460 -0.001127 0.006941 -0.000041 0.003895 0.000128 7 O 8.112201 0.229520 -0.046356 0.000060 -0.002814 0.007287 8 H 0.229520 0.519982 -0.006281 -0.000253 0.000037 -0.000477 9 H -0.046356 -0.006281 0.642643 -0.006126 0.007793 -0.004341 10 H 0.000060 -0.000253 -0.006126 0.555530 -0.025124 -0.026436 11 H -0.002814 0.000037 0.007793 -0.025124 0.553079 -0.031447 12 H 0.007287 -0.000477 -0.004341 -0.026436 -0.031447 0.571876 Mulliken charges: 1 1 C -0.353900 2 C 0.140760 3 C -0.396572 4 H 0.101830 5 H 0.113598 6 H 0.129140 7 O -0.440961 8 H 0.256751 9 H 0.084143 10 H 0.125431 11 H 0.124309 12 H 0.115472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011311 2 C 0.224903 3 C -0.052004 7 O -0.184210 Electronic spatial extent (au): = 328.0539 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5189 Y= 1.4061 Z= 1.0455 Tot= 1.8274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7074 YY= -29.7562 ZZ= -27.1199 XY= 1.1636 XZ= -0.9612 YZ= -1.0236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1537 YY= -2.8950 ZZ= -0.2587 XY= 1.1636 XZ= -0.9612 YZ= -1.0236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2087 YYY= -0.3386 ZZZ= -0.2875 XYY= -0.7031 XXY= -6.5110 XXZ= 1.9293 XZZ= -0.3627 YZZ= -0.7008 YYZ= 1.8548 XYZ= 1.2279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.6954 YYYY= -189.8005 ZZZZ= -57.5629 XXXY= 14.4364 XXXZ= -1.6153 YYYX= 8.1104 YYYZ= 0.9397 ZZZX= -1.0911 ZZZY= -1.2567 XXYY= -57.0354 XXZZ= -44.7346 YYZZ= -41.6622 XXYZ= -0.7577 YYXZ= 0.0667 ZZXY= 1.0100 N-N= 1.322660721174D+02 E-N=-7.180362986808D+02 KE= 1.933279108266D+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 -0.010381229 0.006716667 0.016359423 2 6 0.009194412 0.021043279 0.005035059 3 6 -0.014455949 0.000130644 -0.000715499 4 1 0.003957946 -0.000547557 0.001937817 5 1 0.002693664 -0.001061013 0.001489860 6 1 0.001416696 0.000344431 0.000770027 7 8 0.008971252 -0.022096351 0.043627750 8 1 0.002566613 -0.004427548 -0.064704923 9 1 -0.004017765 -0.000304805 0.001886944 10 1 0.000300760 0.000283584 -0.003377571 11 1 -0.000125968 0.000373520 -0.002016003 12 1 -0.000120432 -0.000454850 -0.000292883 ------------------------------------------------------------------- Cartesian Forces: Max 0.064704923 RMS 0.014848025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064704733 RMS 0.010928268 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 --- 0.00237 0.00237 0.00369 0.04513 0.04830 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.19564 0.28519 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.75208578D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05970423 RMS(Int)= 0.00095065 Iteration 2 RMS(Cart)= 0.00088588 RMS(Int)= 0.00045512 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00045512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01067 0.00000 -0.03526 -0.03526 2.87492 R2 2.05980 0.00084 0.00000 0.00230 0.00230 2.06211 R3 2.05980 0.00092 0.00000 0.00251 0.00251 2.06231 R4 2.05980 0.00041 0.00000 0.00113 0.00113 2.06093 R5 2.91018 -0.00486 0.00000 -0.01606 -0.01606 2.89412 R6 2.83459 -0.03412 0.00000 -0.09998 -0.09998 2.73461 R7 2.05980 0.00277 0.00000 0.00758 0.00758 2.06738 R8 2.05980 0.00194 0.00000 0.00530 0.00530 2.06510 R9 2.05980 0.00164 0.00000 0.00448 0.00448 2.06429 R10 2.05980 0.00069 0.00000 0.00189 0.00189 2.06170 R11 1.98421 -0.06470 0.00000 -0.15543 -0.15543 1.82878 A1 1.91063 0.00446 0.00000 0.02615 0.02605 1.93669 A2 1.91063 0.00192 0.00000 0.01094 0.01083 1.92147 A3 1.91063 -0.00096 0.00000 -0.00655 -0.00653 1.90411 A4 1.91063 -0.00282 0.00000 -0.01360 -0.01382 1.89681 A5 1.91063 -0.00179 0.00000 -0.01031 -0.01028 1.90035 A6 1.91063 -0.00081 0.00000 -0.00663 -0.00660 1.90403 A7 1.91063 0.01065 0.00000 0.05738 0.05732 1.96795 A8 1.91063 -0.01124 0.00000 -0.06627 -0.06691 1.84373 A9 1.91063 -0.00019 0.00000 0.00267 0.00087 1.91150 A10 1.91063 0.00270 0.00000 0.01860 0.01995 1.93059 A11 1.91063 -0.00319 0.00000 0.00699 0.00640 1.91703 A12 1.91063 0.00126 0.00000 -0.01937 -0.02019 1.89044 A13 1.91063 0.00486 0.00000 0.02735 0.02719 1.93782 A14 1.91063 0.00267 0.00000 0.01482 0.01469 1.92532 A15 1.91063 0.00075 0.00000 0.00450 0.00443 1.91506 A16 1.91063 -0.00384 0.00000 -0.02215 -0.02236 1.88828 A17 1.91063 -0.00274 0.00000 -0.01501 -0.01511 1.89552 A18 1.91063 -0.00170 0.00000 -0.00950 -0.00954 1.90109 A19 1.91063 -0.01015 0.00000 -0.05720 -0.05720 1.85343 D1 3.14159 -0.00025 0.00000 0.01057 0.01108 -3.13051 D2 -1.04720 0.00270 0.00000 0.02790 0.02718 -1.02002 D3 1.04720 -0.00275 0.00000 -0.03476 -0.03475 1.01245 D4 -1.04720 0.00021 0.00000 0.01663 0.01727 -1.02993 D5 1.04720 0.00315 0.00000 0.03396 0.03337 1.08057 D6 3.14159 -0.00230 0.00000 -0.02870 -0.02856 3.11303 D7 1.04720 -0.00020 0.00000 0.01119 0.01177 1.05897 D8 3.14159 0.00275 0.00000 0.02853 0.02787 -3.11372 D9 -1.04720 -0.00270 0.00000 -0.03414 -0.03406 -1.08125 D10 3.14159 -0.00325 0.00000 -0.02529 -0.02519 3.11640 D11 -1.04720 -0.00335 0.00000 -0.02659 -0.02642 -1.07362 D12 1.04720 -0.00334 0.00000 -0.02641 -0.02630 1.02090 D13 1.04720 0.00233 0.00000 0.00934 0.00902 1.05622 D14 3.14159 0.00223 0.00000 0.00804 0.00779 -3.13380 D15 -1.04720 0.00225 0.00000 0.00823 0.00792 -1.03928 D16 -1.04720 0.00109 0.00000 0.01739 0.01753 -1.02966 D17 1.04720 0.00099 0.00000 0.01609 0.01630 1.06350 D18 3.14159 0.00100 0.00000 0.01628 0.01643 -3.12517 D19 3.14159 -0.00471 0.00000 -0.02981 -0.02903 3.11256 D20 -1.04720 0.00311 0.00000 0.01127 0.01121 -1.03599 D21 1.04720 0.00163 0.00000 0.01936 0.01864 1.06584 Item Value Threshold Converged? Maximum Force 0.064705 0.000450 NO RMS Force 0.010928 0.000300 NO Maximum Displacement 0.276513 0.001800 NO RMS Displacement 0.059454 0.001200 NO Predicted change in Energy=-9.278369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030485 0.021616 0.021233 2 6 0 0.025546 -0.001844 1.541361 3 6 0 1.458664 0.000298 2.081423 4 1 0 1.465920 0.008887 3.174170 5 1 0 1.992450 -0.890993 1.743857 6 1 0 1.985956 0.885557 1.722865 7 8 0 -0.684551 1.181699 1.976182 8 1 0 -0.676887 1.160842 2.943676 9 1 0 -0.510091 -0.880217 1.913403 10 1 0 -1.063153 0.030787 -0.331291 11 1 0 0.476528 0.910098 -0.358943 12 1 0 0.467425 -0.867222 -0.367935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521342 0.000000 3 C 2.542126 1.531502 0.000000 4 H 3.490043 2.177350 1.092804 0.000000 5 H 2.809370 2.168018 1.092373 1.769975 0.000000 6 H 2.776325 2.159544 1.091002 1.773492 1.776686 7 O 2.365464 1.447095 2.449522 2.726754 3.393577 8 H 3.202552 1.952367 2.578937 2.443716 3.574206 9 H 2.150264 1.094012 2.163223 2.506922 2.508302 10 H 1.091219 2.166370 3.490226 4.322608 3.806919 11 H 1.091328 2.155500 2.783472 3.778090 3.156536 12 H 1.090596 2.142323 2.781098 3.782997 2.604983 6 7 8 9 10 6 H 0.000000 7 O 2.698792 0.000000 8 H 2.942260 0.967749 0.000000 9 H 3.063416 2.070236 2.292422 0.000000 10 H 3.774554 2.606218 3.485919 2.484846 0.000000 11 H 2.571556 2.621962 3.507211 3.056502 1.773294 12 H 3.122438 3.319641 4.048365 2.481978 1.774946 11 12 11 H 0.000000 12 H 1.777366 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.318489 0.575215 -0.089889 2 6 0 0.002741 -0.033460 0.371413 3 6 0 -1.216813 0.760689 -0.105572 4 1 0 -2.145735 0.285608 0.219423 5 1 0 -1.191886 1.774353 0.300807 6 1 0 -1.216917 0.816195 -1.195161 7 8 0 -0.018308 -1.374577 -0.171767 8 1 0 -0.840675 -1.778889 0.139331 9 1 0 -0.004307 -0.104566 1.463088 10 1 0 2.165987 -0.018778 0.256058 11 1 0 1.347386 0.623805 -1.179752 12 1 0 1.406112 1.584216 0.314635 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6266645 7.9906722 4.7447413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3747265638 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.25D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.973039 0.000340 0.002010 -0.230633 Ang= 26.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=77235630. 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) = -194.428348998 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0044 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 0.001363448 -0.003438253 0.003504939 2 6 -0.000618608 0.010358395 -0.002505804 3 6 -0.005191076 -0.001209835 -0.002811911 4 1 0.000445035 -0.000254910 0.000470363 5 1 0.001038464 -0.000197989 0.000677230 6 1 0.000960027 0.000361133 0.000162285 7 8 0.003375448 -0.006735687 0.006656601 8 1 -0.001941062 0.003713596 -0.003381560 9 1 -0.000195640 -0.002593153 0.000215888 10 1 0.000297985 0.000063444 0.000551205 11 1 0.000227829 0.000197085 -0.000537603 12 1 0.000238151 -0.000263827 -0.003001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.010358395 RMS 0.003010024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007508752 RMS 0.001596419 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.44D-03 DEPred=-9.28D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4333D-01 Trust test= 1.02D+00 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.04215 0.04762 Eigenvalues --- 0.05506 0.05534 0.05604 0.05696 0.07293 Eigenvalues --- 0.15571 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16301 0.17223 0.20078 0.28093 Eigenvalues --- 0.28608 0.32061 0.34674 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34826 0.39096 RFO step: Lambda=-8.30411935D-04 EMin= 2.36823751D-03 Quartic linear search produced a step of 0.00426. Iteration 1 RMS(Cart)= 0.01289412 RMS(Int)= 0.00035060 Iteration 2 RMS(Cart)= 0.00031472 RMS(Int)= 0.00004284 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87492 -0.00065 -0.00015 -0.00397 -0.00412 2.87080 R2 2.06211 -0.00046 0.00001 -0.00121 -0.00120 2.06090 R3 2.06231 0.00045 0.00001 0.00143 0.00144 2.06375 R4 2.06093 0.00139 0.00000 0.00407 0.00407 2.06500 R5 2.89412 -0.00310 -0.00007 -0.01166 -0.01173 2.88239 R6 2.73461 -0.00219 -0.00043 -0.01160 -0.01203 2.72258 R7 2.06738 0.00225 0.00003 0.00684 0.00688 2.07426 R8 2.06510 0.00047 0.00002 0.00161 0.00163 2.06674 R9 2.06429 0.00046 0.00002 0.00154 0.00156 2.06584 R10 2.06170 0.00070 0.00001 0.00212 0.00212 2.06382 R11 1.82878 -0.00348 -0.00066 -0.01627 -0.01693 1.81185 A1 1.93669 -0.00141 0.00011 -0.00930 -0.00920 1.92749 A2 1.92147 0.00003 0.00005 -0.00060 -0.00062 1.92084 A3 1.90411 0.00407 -0.00003 0.02810 0.02804 1.93215 A4 1.89681 0.00008 -0.00006 -0.00584 -0.00595 1.89086 A5 1.90035 -0.00115 -0.00004 -0.00520 -0.00522 1.89513 A6 1.90403 -0.00169 -0.00003 -0.00744 -0.00756 1.89647 A7 1.96795 -0.00075 0.00024 0.00032 0.00041 1.96836 A8 1.84373 0.00174 -0.00029 0.01567 0.01533 1.85906 A9 1.91150 -0.00047 0.00000 -0.01155 -0.01163 1.89987 A10 1.93059 -0.00021 0.00009 0.00682 0.00684 1.93742 A11 1.91703 -0.00016 0.00003 -0.01327 -0.01331 1.90372 A12 1.89044 -0.00007 -0.00009 0.00310 0.00310 1.89354 A13 1.93782 0.00013 0.00012 0.00098 0.00110 1.93892 A14 1.92532 0.00136 0.00006 0.00933 0.00936 1.93468 A15 1.91506 0.00084 0.00002 0.00636 0.00635 1.92141 A16 1.88828 -0.00097 -0.00010 -0.00891 -0.00901 1.87927 A17 1.89552 -0.00055 -0.00006 -0.00449 -0.00456 1.89096 A18 1.90109 -0.00088 -0.00004 -0.00376 -0.00386 1.89724 A19 1.85343 0.00751 -0.00024 0.04419 0.04395 1.89738 D1 -3.13051 -0.00013 0.00005 -0.00568 -0.00565 -3.13617 D2 -1.02002 0.00032 0.00012 0.01317 0.01330 -1.00672 D3 1.01245 0.00094 -0.00015 0.01952 0.01932 1.03177 D4 -1.02993 -0.00091 0.00007 -0.01941 -0.01935 -1.04928 D5 1.08057 -0.00046 0.00014 -0.00057 -0.00040 1.08017 D6 3.11303 0.00015 -0.00012 0.00579 0.00562 3.11866 D7 1.05897 -0.00045 0.00005 -0.01151 -0.01143 1.04754 D8 -3.11372 0.00000 0.00012 0.00734 0.00752 -3.10620 D9 -1.08125 0.00062 -0.00015 0.01369 0.01355 -1.06771 D10 3.11640 0.00099 -0.00011 0.01398 0.01386 3.13026 D11 -1.07362 0.00075 -0.00011 0.00958 0.00944 -1.06418 D12 1.02090 0.00105 -0.00011 0.01481 0.01470 1.03560 D13 1.05622 -0.00058 0.00004 -0.01063 -0.01060 1.04562 D14 -3.13380 -0.00082 0.00003 -0.01504 -0.01502 3.13436 D15 -1.03928 -0.00053 0.00003 -0.00980 -0.00977 -1.04905 D16 -1.02966 -0.00026 0.00007 -0.01031 -0.01021 -1.03987 D17 1.06350 -0.00050 0.00007 -0.01471 -0.01463 1.04887 D18 -3.12517 -0.00020 0.00007 -0.00947 -0.00937 -3.13453 D19 3.11256 0.00022 -0.00012 0.02347 0.02331 3.13587 D20 -1.03599 0.00027 0.00005 0.03748 0.03759 -0.99840 D21 1.06584 -0.00010 0.00008 0.02727 0.02733 1.09317 Item Value Threshold Converged? Maximum Force 0.007509 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.059301 0.001800 NO RMS Displacement 0.012874 0.001200 NO Predicted change in Energy=-4.188006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027481 0.016771 0.022555 2 6 0 0.027132 0.004016 1.540680 3 6 0 1.453784 -0.001031 2.080271 4 1 0 1.460937 0.001356 3.173914 5 1 0 1.992745 -0.891754 1.746783 6 1 0 1.990026 0.883994 1.731108 7 8 0 -0.689381 1.171870 1.986129 8 1 0 -0.678788 1.192222 2.944642 9 1 0 -0.498113 -0.887459 1.907048 10 1 0 -1.062432 0.025579 -0.321206 11 1 0 0.470127 0.909341 -0.362623 12 1 0 0.468766 -0.865396 -0.389301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519161 0.000000 3 C 2.535480 1.525293 0.000000 4 H 3.485210 2.173305 1.093669 0.000000 5 H 2.807079 2.169912 1.093198 1.765551 0.000000 6 H 2.782367 2.159532 1.092127 1.772195 1.775820 7 O 2.372338 1.440728 2.444936 2.721177 3.392585 8 H 3.216283 1.970092 2.592075 2.459502 3.593732 9 H 2.142531 1.097651 2.150735 2.496561 2.496012 10 H 1.090584 2.157368 3.478383 4.310899 3.801603 11 H 1.092088 2.153699 2.786412 3.783284 3.164159 12 H 1.092752 2.162347 2.795742 3.798969 2.624131 6 7 8 9 10 6 H 0.000000 7 O 2.706867 0.000000 8 H 2.947921 0.958787 0.000000 9 H 3.059386 2.069704 2.331163 0.000000 10 H 3.777085 2.603257 3.489126 2.473300 0.000000 11 H 2.587363 2.632492 3.512553 3.052440 1.769601 12 H 3.141773 3.336829 4.082383 2.491698 1.772863 11 12 11 H 0.000000 12 H 1.774938 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.334267 0.539010 -0.088908 2 6 0 0.002489 -0.035698 0.362675 3 6 0 -1.188079 0.796365 -0.102875 4 1 0 -2.131574 0.352417 0.227033 5 1 0 -1.137692 1.809597 0.304438 6 1 0 -1.199635 0.857400 -1.193234 7 8 0 -0.065596 -1.374799 -0.164460 8 1 0 -0.895506 -1.770547 0.107396 9 1 0 -0.006065 -0.092208 1.458837 10 1 0 2.156761 -0.086904 0.259100 11 1 0 1.373024 0.582287 -1.179450 12 1 0 1.473395 1.548282 0.306209 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6072413 8.0357160 4.7416755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5068869422 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.13D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999878 0.000222 -0.000341 0.015643 Ang= 1.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=77235630. 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) = -194.428730647 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0043 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 0.000111127 0.000130768 0.000545707 2 6 -0.001112666 0.001661312 0.001474320 3 6 -0.000644245 -0.000014333 -0.000502529 4 1 0.000121852 0.000008524 0.000178441 5 1 0.000073387 0.000104271 0.000074626 6 1 0.000555882 0.000093375 0.000090040 7 8 0.001057097 -0.001876776 -0.006138264 8 1 0.000188844 0.000068635 0.004650443 9 1 -0.000077755 -0.000770408 0.000034494 10 1 -0.000259282 0.000071481 -0.000180288 11 1 0.000148825 0.000189941 -0.000479721 12 1 -0.000163067 0.000333210 0.000252731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006138264 RMS 0.001421477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004652545 RMS 0.000786085 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-04 DEPred=-4.19D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 8.4853D-01 2.9751D-01 Trust test= 9.11D-01 RLast= 9.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00366 0.04241 0.04761 Eigenvalues --- 0.05452 0.05512 0.05527 0.05608 0.07225 Eigenvalues --- 0.14008 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16068 0.16329 0.17748 0.20498 0.27578 Eigenvalues --- 0.28602 0.31409 0.34685 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.35147 0.47262 RFO step: Lambda=-8.17269683D-05 EMin= 2.36421148D-03 Quartic linear search produced a step of -0.07261. Iteration 1 RMS(Cart)= 0.00481546 RMS(Int)= 0.00003545 Iteration 2 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87080 -0.00013 0.00030 -0.00110 -0.00080 2.87000 R2 2.06090 0.00030 0.00009 0.00062 0.00070 2.06161 R3 2.06375 0.00039 -0.00010 0.00125 0.00114 2.06489 R4 2.06500 -0.00044 -0.00030 -0.00053 -0.00083 2.06417 R5 2.88239 0.00004 0.00085 -0.00166 -0.00081 2.88158 R6 2.72258 -0.00255 0.00087 -0.00916 -0.00828 2.71430 R7 2.07426 0.00067 -0.00050 0.00281 0.00231 2.07657 R8 2.06674 0.00018 -0.00012 0.00072 0.00061 2.06734 R9 2.06584 -0.00007 -0.00011 0.00006 -0.00006 2.06579 R10 2.06382 0.00032 -0.00015 0.00116 0.00100 2.06483 R11 1.81185 0.00465 0.00123 0.00781 0.00903 1.82088 A1 1.92749 0.00008 0.00067 -0.00080 -0.00013 1.92736 A2 1.92084 0.00054 0.00005 0.00327 0.00332 1.92416 A3 1.93215 -0.00026 -0.00204 0.00239 0.00035 1.93250 A4 1.89086 -0.00025 0.00043 -0.00172 -0.00129 1.88957 A5 1.89513 0.00004 0.00038 -0.00111 -0.00074 1.89439 A6 1.89647 -0.00016 0.00055 -0.00219 -0.00163 1.89484 A7 1.96836 0.00022 -0.00003 -0.00015 -0.00017 1.96819 A8 1.85906 -0.00068 -0.00111 -0.00292 -0.00403 1.85503 A9 1.89987 0.00007 0.00084 -0.00133 -0.00047 1.89939 A10 1.93742 0.00029 -0.00050 0.00172 0.00122 1.93865 A11 1.90372 -0.00019 0.00097 -0.00152 -0.00055 1.90317 A12 1.89354 0.00029 -0.00022 0.00436 0.00413 1.89767 A13 1.93892 0.00004 -0.00008 0.00035 0.00027 1.93918 A14 1.93468 0.00004 -0.00068 0.00140 0.00072 1.93541 A15 1.92141 0.00064 -0.00046 0.00494 0.00448 1.92589 A16 1.87927 -0.00011 0.00065 -0.00271 -0.00206 1.87721 A17 1.89096 -0.00030 0.00033 -0.00197 -0.00165 1.88931 A18 1.89724 -0.00033 0.00028 -0.00231 -0.00203 1.89521 A19 1.89738 -0.00018 -0.00319 0.00542 0.00223 1.89960 D1 -3.13617 -0.00006 0.00041 0.00801 0.00842 -3.12775 D2 -1.00672 -0.00002 -0.00097 0.00807 0.00710 -0.99962 D3 1.03177 -0.00001 -0.00140 0.01096 0.00956 1.04133 D4 -1.04928 0.00003 0.00141 0.00745 0.00885 -1.04043 D5 1.08017 0.00006 0.00003 0.00751 0.00753 1.08770 D6 3.11866 0.00008 -0.00041 0.01039 0.00999 3.12865 D7 1.04754 0.00001 0.00083 0.00837 0.00920 1.05674 D8 -3.10620 0.00005 -0.00055 0.00843 0.00788 -3.09832 D9 -1.06771 0.00006 -0.00098 0.01132 0.01034 -1.05737 D10 3.13026 -0.00016 -0.00101 -0.00301 -0.00402 3.12624 D11 -1.06418 -0.00026 -0.00069 -0.00527 -0.00595 -1.07013 D12 1.03560 -0.00023 -0.00107 -0.00401 -0.00508 1.03052 D13 1.04562 0.00036 0.00077 -0.00038 0.00039 1.04601 D14 3.13436 0.00026 0.00109 -0.00263 -0.00154 3.13282 D15 -1.04905 0.00029 0.00071 -0.00138 -0.00067 -1.04971 D16 -1.03987 -0.00006 0.00074 -0.00586 -0.00512 -1.04499 D17 1.04887 -0.00016 0.00106 -0.00811 -0.00705 1.04182 D18 -3.13453 -0.00013 0.00068 -0.00686 -0.00618 -3.14071 D19 3.13587 0.00001 -0.00169 0.01841 0.01672 -3.13060 D20 -0.99840 0.00002 -0.00273 0.01736 0.01462 -0.98378 D21 1.09317 0.00014 -0.00198 0.01930 0.01732 1.11049 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.013948 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-4.341280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028106 0.017767 0.023383 2 6 0 0.026058 0.001558 1.541069 3 6 0 1.452240 0.000592 2.080717 4 1 0 1.459521 0.004469 3.174676 5 1 0 1.993361 -0.890008 1.750515 6 1 0 1.991037 0.884824 1.731812 7 8 0 -0.692335 1.164489 1.982190 8 1 0 -0.672347 1.195915 2.945039 9 1 0 -0.495609 -0.894518 1.904985 10 1 0 -1.063319 0.032108 -0.320585 11 1 0 0.473645 0.908054 -0.363413 12 1 0 0.463174 -0.865741 -0.390388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518739 0.000000 3 C 2.534629 1.524866 0.000000 4 H 3.484804 2.173361 1.093990 0.000000 5 H 2.809514 2.170032 1.093167 1.764457 0.000000 6 H 2.783425 2.162795 1.092658 1.771832 1.774933 7 O 2.364973 1.436344 2.442041 2.719955 3.389335 8 H 3.215455 1.971138 2.586449 2.452985 3.589423 9 H 2.142720 1.098874 2.150865 2.498565 2.493762 10 H 1.090957 2.157181 3.477827 4.310723 3.805660 11 H 1.092692 2.156182 2.784764 3.782392 3.164057 12 H 1.092314 2.161899 2.799133 3.802585 2.631639 6 7 8 9 10 6 H 0.000000 7 O 2.709499 0.000000 8 H 2.943180 0.963568 0.000000 9 H 3.062589 2.069824 2.341550 0.000000 10 H 3.777373 2.592815 3.488782 2.476710 0.000000 11 H 2.587081 2.631943 3.513121 3.055217 1.769569 12 H 3.146836 3.329589 4.082267 2.487736 1.772340 11 12 11 H 0.000000 12 H 1.774031 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.327420 0.550649 -0.089329 2 6 0 0.002039 -0.036474 0.363681 3 6 0 -1.196540 0.782557 -0.103025 4 1 0 -2.136060 0.327739 0.224474 5 1 0 -1.159989 1.795327 0.306822 6 1 0 -1.210164 0.848452 -1.193610 7 8 0 -0.048094 -1.371745 -0.163219 8 1 0 -0.883095 -1.777150 0.095401 9 1 0 -0.005579 -0.089750 1.461236 10 1 0 2.156075 -0.071172 0.252516 11 1 0 1.365119 0.602028 -1.180162 12 1 0 1.460933 1.558102 0.311122 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6445058 8.0321810 4.7527597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5927083321 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.08D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.000431 0.000071 -0.005275 Ang= -0.61 deg. Keep R1 ints in memory in canonical form, NReq=77235630. 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) = -194.428775252 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0044 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 0.000129792 -0.000076587 -0.000393800 2 6 -0.000362441 0.000540467 0.000578458 3 6 0.000167458 -0.000176859 -0.000071935 4 1 -0.000003686 0.000006570 0.000089076 5 1 0.000010811 0.000014104 -0.000012038 6 1 0.000046055 -0.000030028 0.000013536 7 8 -0.000102591 -0.000045498 -0.000062434 8 1 0.000101927 -0.000089976 -0.000134365 9 1 0.000144147 -0.000186277 -0.000064703 10 1 -0.000088253 0.000013294 -0.000032647 11 1 -0.000011111 -0.000003444 -0.000017668 12 1 -0.000032108 0.000034234 0.000108520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578458 RMS 0.000178589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335038 RMS 0.000091217 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= -4.46D-05 DEPred=-4.34D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3206D-01 Trust test= 1.03D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00354 0.04053 0.04770 Eigenvalues --- 0.05452 0.05494 0.05503 0.05594 0.07228 Eigenvalues --- 0.14345 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16037 0.16329 0.17955 0.20593 0.28021 Eigenvalues --- 0.28623 0.30801 0.34646 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34829 0.35133 0.49314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.07830925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31817 -0.31817 Iteration 1 RMS(Cart)= 0.00162183 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87000 0.00034 -0.00025 0.00137 0.00112 2.87112 R2 2.06161 0.00009 0.00022 0.00008 0.00031 2.06192 R3 2.06489 -0.00000 0.00036 -0.00030 0.00007 2.06496 R4 2.06417 -0.00008 -0.00026 0.00001 -0.00025 2.06392 R5 2.88158 0.00021 -0.00026 0.00088 0.00062 2.88220 R6 2.71430 -0.00017 -0.00264 0.00149 -0.00115 2.71315 R7 2.07657 0.00006 0.00074 -0.00037 0.00037 2.07694 R8 2.06734 0.00009 0.00019 0.00012 0.00031 2.06766 R9 2.06579 -0.00000 -0.00002 0.00003 0.00001 2.06579 R10 2.06483 -0.00001 0.00032 -0.00027 0.00005 2.06488 R11 1.82088 -0.00014 0.00287 -0.00303 -0.00015 1.82073 A1 1.92736 0.00002 -0.00004 0.00009 0.00005 1.92741 A2 1.92416 0.00005 0.00106 -0.00048 0.00058 1.92474 A3 1.93250 -0.00013 0.00011 -0.00076 -0.00065 1.93185 A4 1.88957 -0.00002 -0.00041 0.00031 -0.00010 1.88947 A5 1.89439 0.00004 -0.00023 0.00028 0.00004 1.89444 A6 1.89484 0.00004 -0.00052 0.00061 0.00009 1.89493 A7 1.96819 -0.00005 -0.00005 -0.00031 -0.00037 1.96782 A8 1.85503 -0.00003 -0.00128 0.00171 0.00043 1.85546 A9 1.89939 -0.00001 -0.00015 -0.00127 -0.00142 1.89797 A10 1.93865 0.00015 0.00039 0.00141 0.00180 1.94045 A11 1.90317 -0.00010 -0.00017 -0.00184 -0.00202 1.90115 A12 1.89767 0.00005 0.00131 0.00036 0.00167 1.89934 A13 1.93918 -0.00002 0.00008 -0.00013 -0.00004 1.93914 A14 1.93541 -0.00000 0.00023 -0.00017 0.00006 1.93547 A15 1.92589 0.00008 0.00143 -0.00063 0.00080 1.92668 A16 1.87721 0.00001 -0.00065 0.00047 -0.00019 1.87703 A17 1.88931 -0.00002 -0.00052 0.00032 -0.00020 1.88911 A18 1.89521 -0.00004 -0.00065 0.00018 -0.00047 1.89474 A19 1.89960 -0.00023 0.00071 -0.00176 -0.00105 1.89855 D1 -3.12775 -0.00011 0.00268 -0.00274 -0.00006 -3.12781 D2 -0.99962 0.00002 0.00226 -0.00002 0.00224 -0.99737 D3 1.04133 0.00006 0.00304 0.00068 0.00372 1.04505 D4 -1.04043 -0.00009 0.00282 -0.00260 0.00021 -1.04022 D5 1.08770 0.00004 0.00240 0.00012 0.00252 1.09022 D6 3.12865 0.00008 0.00318 0.00081 0.00399 3.13263 D7 1.05674 -0.00009 0.00293 -0.00265 0.00028 1.05702 D8 -3.09832 0.00004 0.00251 0.00008 0.00258 -3.09573 D9 -1.05737 0.00008 0.00329 0.00077 0.00406 -1.05332 D10 3.12624 0.00005 -0.00128 0.00245 0.00117 3.12741 D11 -1.07013 0.00005 -0.00189 0.00284 0.00095 -1.06919 D12 1.03052 0.00004 -0.00162 0.00254 0.00092 1.03144 D13 1.04601 0.00002 0.00013 -0.00051 -0.00039 1.04562 D14 3.13282 0.00002 -0.00049 -0.00012 -0.00061 3.13221 D15 -1.04971 0.00001 -0.00021 -0.00042 -0.00063 -1.05035 D16 -1.04499 -0.00006 -0.00163 -0.00064 -0.00227 -1.04726 D17 1.04182 -0.00007 -0.00224 -0.00025 -0.00249 1.03933 D18 -3.14071 -0.00007 -0.00197 -0.00055 -0.00252 3.13996 D19 -3.13060 0.00002 0.00532 0.00215 0.00747 -3.12313 D20 -0.98378 0.00003 0.00465 0.00373 0.00838 -0.97540 D21 1.11049 0.00002 0.00551 0.00255 0.00806 1.11855 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006450 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-2.037588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028358 0.018010 0.023075 2 6 0 0.025321 0.002261 1.541375 3 6 0 1.451829 0.000907 2.081087 4 1 0 1.459102 0.003943 3.175215 5 1 0 1.992943 -0.889521 1.750397 6 1 0 1.991394 0.885053 1.733063 7 8 0 -0.695024 1.163284 1.982364 8 1 0 -0.668933 1.197434 2.944892 9 1 0 -0.493854 -0.896079 1.903860 10 1 0 -1.063591 0.032594 -0.321344 11 1 0 0.473949 0.907709 -0.364452 12 1 0 0.462544 -0.866086 -0.389533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519331 0.000000 3 C 2.535086 1.525194 0.000000 4 H 3.485502 2.173744 1.094156 0.000000 5 H 2.809432 2.170369 1.093171 1.764475 0.000000 6 H 2.784820 2.163680 1.092687 1.771861 1.774659 7 O 2.365356 1.435738 2.443326 2.721621 3.390130 8 H 3.215337 1.969844 2.583692 2.450715 3.587169 9 H 2.142335 1.099069 2.149809 2.498084 2.491536 10 H 1.091120 2.157862 3.478507 4.311696 3.805890 11 H 1.092728 2.157147 2.785535 3.783724 3.163853 12 H 1.092179 2.161851 2.798987 3.802303 2.630963 6 7 8 9 10 6 H 0.000000 7 O 2.712269 0.000000 8 H 2.939975 0.963487 0.000000 9 H 3.062363 2.070655 2.344610 0.000000 10 H 3.778916 2.592561 3.490115 2.477613 0.000000 11 H 2.588962 2.634267 3.513102 3.055411 1.769664 12 H 3.147901 3.329295 4.081268 2.485005 1.772389 11 12 11 H 0.000000 12 H 1.774009 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.326705 0.552982 -0.089454 2 6 0 0.001836 -0.037200 0.363067 3 6 0 -1.198084 0.780847 -0.102989 4 1 0 -2.137088 0.324841 0.224892 5 1 0 -1.162602 1.793502 0.307247 6 1 0 -1.212860 0.847691 -1.193530 7 8 0 -0.045148 -1.372538 -0.162298 8 1 0 -0.882577 -1.776170 0.090885 9 1 0 -0.005779 -0.087581 1.460954 10 1 0 2.156606 -0.067835 0.251711 11 1 0 1.364778 0.606174 -1.180222 12 1 0 1.457965 1.559907 0.312700 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6421062 8.0297615 4.7502806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5787498286 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.08D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000033 -0.000826 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=77235630. 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) = -194.428777489 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0044 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 0.000059572 0.000024909 -0.000171864 2 6 -0.000109308 0.000014592 0.000047025 3 6 0.000102943 0.000041431 0.000008564 4 1 -0.000014834 0.000002333 0.000009551 5 1 -0.000055536 0.000007635 -0.000017578 6 1 0.000010684 -0.000005804 0.000002781 7 8 0.000022405 -0.000067113 0.000050852 8 1 0.000008451 0.000002218 -0.000024730 9 1 -0.000005950 0.000010863 0.000003406 10 1 0.000001131 0.000001256 0.000025073 11 1 -0.000016023 -0.000011497 0.000023109 12 1 -0.000003536 -0.000020823 0.000043810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171864 RMS 0.000046175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078271 RMS 0.000028422 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= -2.24D-06 DEPred=-2.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1586D-02 Trust test= 1.10D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00237 0.00336 0.04073 0.04781 Eigenvalues --- 0.05468 0.05497 0.05518 0.05588 0.07195 Eigenvalues --- 0.14576 0.15598 0.16000 0.16000 0.16011 Eigenvalues --- 0.16113 0.16320 0.18087 0.21286 0.27307 Eigenvalues --- 0.28092 0.30768 0.34717 0.34779 0.34813 Eigenvalues --- 0.34813 0.34813 0.34939 0.35183 0.48948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.10272474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14317 -0.08757 -0.05560 Iteration 1 RMS(Cart)= 0.00053061 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87112 0.00008 0.00012 0.00023 0.00034 2.87146 R2 2.06192 -0.00001 0.00008 -0.00008 -0.00000 2.06192 R3 2.06496 -0.00002 0.00007 -0.00013 -0.00006 2.06490 R4 2.06392 -0.00000 -0.00008 0.00006 -0.00003 2.06389 R5 2.88220 0.00004 0.00004 0.00014 0.00018 2.88238 R6 2.71315 -0.00006 -0.00062 0.00030 -0.00033 2.71283 R7 2.07694 -0.00000 0.00018 -0.00016 0.00003 2.07697 R8 2.06766 0.00001 0.00008 -0.00003 0.00005 2.06771 R9 2.06579 -0.00003 -0.00000 -0.00008 -0.00008 2.06571 R10 2.06488 -0.00000 0.00006 -0.00005 0.00001 2.06489 R11 1.82073 -0.00002 0.00048 -0.00051 -0.00003 1.82070 A1 1.92741 -0.00002 0.00000 -0.00017 -0.00017 1.92724 A2 1.92474 -0.00000 0.00027 -0.00018 0.00009 1.92483 A3 1.93185 -0.00006 -0.00007 -0.00035 -0.00042 1.93142 A4 1.88947 0.00002 -0.00009 0.00020 0.00011 1.88958 A5 1.89444 0.00003 -0.00004 0.00015 0.00012 1.89455 A6 1.89493 0.00004 -0.00008 0.00037 0.00029 1.89522 A7 1.96782 -0.00006 -0.00006 -0.00020 -0.00026 1.96756 A8 1.85546 0.00006 -0.00016 0.00058 0.00042 1.85588 A9 1.89797 0.00001 -0.00023 0.00018 -0.00005 1.89792 A10 1.94045 -0.00001 0.00033 -0.00026 0.00006 1.94051 A11 1.90115 0.00002 -0.00032 0.00020 -0.00012 1.90103 A12 1.89934 -0.00002 0.00047 -0.00051 -0.00004 1.89930 A13 1.93914 -0.00001 0.00001 -0.00006 -0.00006 1.93908 A14 1.93547 -0.00008 0.00005 -0.00059 -0.00054 1.93493 A15 1.92668 0.00003 0.00036 -0.00001 0.00035 1.92703 A16 1.87703 0.00004 -0.00014 0.00025 0.00011 1.87714 A17 1.88911 0.00000 -0.00012 0.00022 0.00010 1.88921 A18 1.89474 0.00002 -0.00018 0.00023 0.00005 1.89479 A19 1.89855 -0.00000 -0.00003 -0.00006 -0.00009 1.89847 D1 -3.12781 -0.00000 0.00046 0.00011 0.00057 -3.12723 D2 -0.99737 -0.00001 0.00072 0.00006 0.00078 -0.99660 D3 1.04505 0.00000 0.00106 -0.00014 0.00092 1.04597 D4 -1.04022 0.00000 0.00052 0.00014 0.00066 -1.03955 D5 1.09022 -0.00001 0.00078 0.00008 0.00086 1.09108 D6 3.13263 0.00000 0.00113 -0.00011 0.00101 3.13365 D7 1.05702 0.00001 0.00055 0.00026 0.00081 1.05783 D8 -3.09573 0.00000 0.00081 0.00021 0.00101 -3.09472 D9 -1.05332 0.00001 0.00116 0.00001 0.00116 -1.05215 D10 3.12741 0.00002 -0.00006 -0.00007 -0.00013 3.12728 D11 -1.06919 0.00001 -0.00020 -0.00018 -0.00038 -1.06957 D12 1.03144 0.00001 -0.00015 -0.00029 -0.00044 1.03100 D13 1.04562 -0.00001 -0.00003 -0.00049 -0.00053 1.04510 D14 3.13221 -0.00002 -0.00017 -0.00061 -0.00078 3.13143 D15 -1.05035 -0.00003 -0.00013 -0.00071 -0.00084 -1.05119 D16 -1.04726 0.00001 -0.00061 0.00017 -0.00044 -1.04770 D17 1.03933 -0.00000 -0.00075 0.00006 -0.00069 1.03864 D18 3.13996 -0.00000 -0.00070 -0.00005 -0.00075 3.13921 D19 -3.12313 0.00003 0.00200 0.00017 0.00217 -3.12096 D20 -0.97540 -0.00001 0.00201 0.00014 0.00215 -0.97325 D21 1.11855 -0.00000 0.00212 -0.00010 0.00202 1.12057 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.541488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028252 0.018084 0.022870 2 6 0 0.025071 0.002268 1.541363 3 6 0 1.451680 0.001232 2.081078 4 1 0 1.458914 0.004342 3.175234 5 1 0 1.992383 -0.889386 1.750370 6 1 0 1.991476 0.885187 1.732912 7 8 0 -0.695696 1.162659 1.982764 8 1 0 -0.667933 1.197417 2.945211 9 1 0 -0.493681 -0.896427 1.903618 10 1 0 -1.063457 0.033024 -0.321615 11 1 0 0.474486 0.907528 -0.364594 12 1 0 0.462329 -0.866419 -0.389210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519511 0.000000 3 C 2.535095 1.525290 0.000000 4 H 3.485578 2.173809 1.094184 0.000000 5 H 2.809044 2.170034 1.093128 1.764533 0.000000 6 H 2.784854 2.164021 1.092692 1.771949 1.774659 7 O 2.365739 1.435565 2.443318 2.721402 3.389789 8 H 3.215602 1.969625 2.582700 2.449452 3.586038 9 H 2.142467 1.099083 2.149817 2.498203 2.490793 10 H 1.091119 2.157899 3.478486 4.311744 3.805538 11 H 1.092697 2.157346 2.785246 3.783547 3.163223 12 H 1.092166 2.161695 2.798921 3.802193 2.630474 6 7 8 9 10 6 H 0.000000 7 O 2.712989 0.000000 8 H 2.939321 0.963474 0.000000 9 H 3.062563 2.070485 2.345093 0.000000 10 H 3.778872 2.592583 3.490616 2.477940 0.000000 11 H 2.588684 2.635244 3.513398 3.055550 1.769710 12 H 3.147986 3.329331 4.081087 2.484334 1.772454 11 12 11 H 0.000000 12 H 1.774159 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.327423 0.551684 -0.089557 2 6 0 0.001884 -0.037431 0.362998 3 6 0 -1.197138 0.782155 -0.102977 4 1 0 -2.136685 0.327038 0.224681 5 1 0 -1.160210 1.794390 0.308051 6 1 0 -1.211846 0.849839 -1.193472 7 8 0 -0.046809 -1.372618 -0.162122 8 1 0 -0.885530 -1.774435 0.089617 9 1 0 -0.005778 -0.087701 1.460904 10 1 0 2.156621 -0.070415 0.250979 11 1 0 1.365271 0.605750 -1.180258 12 1 0 1.459618 1.558033 0.313695 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6410294 8.0300757 4.7499777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5772967736 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.08D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000083 -0.000014 0.000577 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=77235630. 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) = -194.428777645 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0044 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 0.000010740 0.000015644 -0.000029400 2 6 -0.000011947 -0.000013863 -0.000006385 3 6 0.000037724 0.000009626 0.000006609 4 1 -0.000004955 -0.000001211 -0.000006611 5 1 -0.000008208 -0.000004237 -0.000003980 6 1 -0.000011454 -0.000004242 0.000000192 7 8 -0.000006126 0.000001346 0.000024838 8 1 -0.000003507 0.000006290 -0.000014137 9 1 0.000000347 0.000008298 -0.000005592 10 1 0.000004789 -0.000002563 0.000008917 11 1 -0.000006579 -0.000006226 0.000014223 12 1 -0.000000823 -0.000008860 0.000011325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037724 RMS 0.000011889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016977 RMS 0.000007484 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= -1.56D-07 DEPred=-1.54D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00239 0.00329 0.03987 0.04786 Eigenvalues --- 0.05472 0.05490 0.05522 0.05584 0.07279 Eigenvalues --- 0.13568 0.15204 0.16000 0.16010 0.16041 Eigenvalues --- 0.16084 0.16956 0.18139 0.20980 0.28001 Eigenvalues --- 0.28810 0.31132 0.34662 0.34759 0.34813 Eigenvalues --- 0.34813 0.34875 0.35017 0.35191 0.48345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.22698350D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00213 0.03628 -0.04505 0.00664 Iteration 1 RMS(Cart)= 0.00011580 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87146 -0.00001 0.00005 -0.00005 -0.00000 2.87146 R2 2.06192 -0.00001 0.00001 -0.00003 -0.00002 2.06190 R3 2.06490 -0.00001 -0.00001 -0.00004 -0.00004 2.06486 R4 2.06389 0.00000 -0.00000 0.00001 0.00000 2.06390 R5 2.88238 0.00001 0.00003 0.00003 0.00006 2.88244 R6 2.71283 0.00001 0.00001 0.00003 0.00004 2.71286 R7 2.07697 -0.00001 -0.00000 -0.00003 -0.00003 2.07694 R8 2.06771 -0.00001 0.00001 -0.00003 -0.00002 2.06769 R9 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R10 2.06489 -0.00001 -0.00000 -0.00002 -0.00003 2.06486 R11 1.82070 -0.00001 -0.00007 0.00004 -0.00002 1.82068 A1 1.92724 -0.00001 0.00000 -0.00005 -0.00005 1.92719 A2 1.92483 -0.00001 0.00000 -0.00004 -0.00004 1.92479 A3 1.93142 -0.00002 -0.00003 -0.00011 -0.00014 1.93128 A4 1.88958 0.00001 0.00000 0.00007 0.00007 1.88965 A5 1.89455 0.00001 0.00001 0.00003 0.00004 1.89459 A6 1.89522 0.00001 0.00001 0.00011 0.00013 1.89535 A7 1.96756 -0.00002 -0.00001 -0.00009 -0.00010 1.96746 A8 1.85588 0.00001 0.00004 0.00000 0.00005 1.85593 A9 1.89792 0.00000 -0.00005 0.00003 -0.00002 1.89790 A10 1.94051 0.00001 0.00006 -0.00001 0.00005 1.94056 A11 1.90103 0.00001 -0.00007 0.00011 0.00004 1.90107 A12 1.89930 -0.00001 0.00004 -0.00005 -0.00001 1.89928 A13 1.93908 -0.00000 -0.00000 -0.00002 -0.00002 1.93906 A14 1.93493 -0.00001 -0.00000 -0.00010 -0.00010 1.93483 A15 1.92703 -0.00001 0.00000 -0.00004 -0.00003 1.92700 A16 1.87714 0.00001 0.00001 0.00004 0.00005 1.87718 A17 1.88921 0.00001 0.00000 0.00005 0.00005 1.88926 A18 1.89479 0.00001 -0.00000 0.00007 0.00007 1.89485 A19 1.89847 0.00001 -0.00006 0.00010 0.00005 1.89852 D1 -3.12723 -0.00000 -0.00006 0.00004 -0.00002 -3.12725 D2 -0.99660 -0.00000 0.00004 -0.00003 0.00001 -0.99658 D3 1.04597 -0.00000 0.00008 -0.00007 0.00001 1.04598 D4 -1.03955 -0.00000 -0.00005 0.00006 0.00001 -1.03954 D5 1.09108 0.00000 0.00005 -0.00000 0.00005 1.09113 D6 3.13365 -0.00000 0.00009 -0.00004 0.00005 3.13369 D7 1.05783 0.00000 -0.00005 0.00010 0.00005 1.05789 D8 -3.09472 0.00000 0.00005 0.00004 0.00009 -3.09463 D9 -1.05215 0.00000 0.00009 -0.00000 0.00009 -1.05206 D10 3.12728 0.00000 0.00007 0.00009 0.00016 3.12744 D11 -1.06957 0.00000 0.00008 0.00006 0.00013 -1.06943 D12 1.03100 0.00000 0.00007 0.00006 0.00013 1.03113 D13 1.04510 0.00000 -0.00002 0.00015 0.00013 1.04522 D14 3.13143 -0.00000 -0.00001 0.00012 0.00010 3.13154 D15 -1.05119 -0.00000 -0.00002 0.00012 0.00010 -1.05109 D16 -1.04770 -0.00000 -0.00005 0.00014 0.00009 -1.04761 D17 1.03864 -0.00000 -0.00005 0.00011 0.00006 1.03871 D18 3.13921 -0.00000 -0.00006 0.00012 0.00006 3.13927 D19 -3.12096 0.00001 0.00018 0.00010 0.00028 -3.12068 D20 -0.97325 -0.00001 0.00023 -0.00001 0.00022 -0.97303 D21 1.12057 0.00000 0.00020 0.00009 0.00029 1.12086 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-8.606821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4356 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0942 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0931 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0927 -DE/DX = 0.0 ! ! R11 R(7,8) 0.9635 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.4226 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.2846 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.6624 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.2652 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.55 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.5882 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7329 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.334 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.743 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1829 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.9213 -DE/DX = 0.0 ! ! A12 A(7,2,9) 108.8217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1012 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8634 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.4108 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.5521 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.2436 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5632 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.7742 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -179.1772 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -57.1007 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 59.9297 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -59.5621 -DE/DX = 0.0 ! ! D5 D(11,1,2,7) 62.5143 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 179.5447 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 60.6093 -DE/DX = 0.0 ! ! D8 D(12,1,2,7) -177.3143 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -60.2839 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.1801 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.2816 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 59.072 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 59.8795 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 179.4178 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.2286 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) -60.0285 -DE/DX = 0.0 ! ! D17 D(9,2,3,5) 59.5097 -DE/DX = 0.0 ! ! D18 D(9,2,3,6) 179.8633 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -178.8179 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -55.763 -DE/DX = 0.0 ! ! D21 D(9,2,7,8) 64.2042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028252 0.018084 0.022870 2 6 0 0.025071 0.002268 1.541363 3 6 0 1.451680 0.001232 2.081078 4 1 0 1.458914 0.004342 3.175234 5 1 0 1.992383 -0.889386 1.750370 6 1 0 1.991476 0.885187 1.732912 7 8 0 -0.695696 1.162659 1.982764 8 1 0 -0.667933 1.197417 2.945211 9 1 0 -0.493681 -0.896427 1.903618 10 1 0 -1.063457 0.033024 -0.321615 11 1 0 0.474486 0.907528 -0.364594 12 1 0 0.462329 -0.866419 -0.389210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519511 0.000000 3 C 2.535095 1.525290 0.000000 4 H 3.485578 2.173809 1.094184 0.000000 5 H 2.809044 2.170034 1.093128 1.764533 0.000000 6 H 2.784854 2.164021 1.092692 1.771949 1.774659 7 O 2.365739 1.435565 2.443318 2.721402 3.389789 8 H 3.215602 1.969625 2.582700 2.449452 3.586038 9 H 2.142467 1.099083 2.149817 2.498203 2.490793 10 H 1.091119 2.157899 3.478486 4.311744 3.805538 11 H 1.092697 2.157346 2.785246 3.783547 3.163223 12 H 1.092166 2.161695 2.798921 3.802193 2.630474 6 7 8 9 10 6 H 0.000000 7 O 2.712989 0.000000 8 H 2.939321 0.963474 0.000000 9 H 3.062563 2.070485 2.345093 0.000000 10 H 3.778872 2.592583 3.490616 2.477940 0.000000 11 H 2.588684 2.635244 3.513398 3.055550 1.769710 12 H 3.147986 3.329331 4.081087 2.484334 1.772454 11 12 11 H 0.000000 12 H 1.774159 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.327423 0.551684 -0.089557 2 6 0 0.001884 -0.037431 0.362998 3 6 0 -1.197138 0.782155 -0.102977 4 1 0 -2.136685 0.327038 0.224681 5 1 0 -1.160210 1.794390 0.308051 6 1 0 -1.211846 0.849839 -1.193472 7 8 0 -0.046809 -1.372618 -0.162122 8 1 0 -0.885530 -1.774435 0.089617 9 1 0 -0.005778 -0.087701 1.460904 10 1 0 2.156621 -0.070415 0.250979 11 1 0 1.365271 0.605750 -1.180258 12 1 0 1.459618 1.558033 0.313695 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6410294 8.0300757 4.7499777 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12149 -10.22397 -10.16389 -10.15748 -1.02196 Alpha occ. eigenvalues -- -0.77704 -0.69578 -0.59197 -0.51755 -0.45896 Alpha occ. eigenvalues -- -0.44016 -0.39662 -0.38651 -0.37336 -0.36133 Alpha occ. eigenvalues -- -0.33090 -0.27875 Alpha virt. eigenvalues -- -0.00233 0.02532 0.02950 0.03631 0.05980 Alpha virt. eigenvalues -- 0.06568 0.07073 0.07543 0.08610 0.10722 Alpha virt. eigenvalues -- 0.10875 0.12958 0.15405 0.16543 0.17714 Alpha virt. eigenvalues -- 0.18959 0.19342 0.20708 0.21031 0.22899 Alpha virt. eigenvalues -- 0.23771 0.24779 0.26547 0.27273 0.29546 Alpha virt. eigenvalues -- 0.31023 0.34446 0.38619 0.40367 0.44242 Alpha virt. eigenvalues -- 0.45667 0.47653 0.48517 0.51174 0.53127 Alpha virt. eigenvalues -- 0.56288 0.58227 0.58660 0.60001 0.60662 Alpha virt. eigenvalues -- 0.62689 0.64601 0.68025 0.70588 0.72200 Alpha virt. eigenvalues -- 0.73317 0.78663 0.85339 0.90272 0.91925 Alpha virt. eigenvalues -- 0.93278 0.99642 1.02620 1.04349 1.08526 Alpha virt. eigenvalues -- 1.09277 1.11070 1.14839 1.20802 1.21627 Alpha virt. eigenvalues -- 1.25157 1.28173 1.30683 1.31798 1.38882 Alpha virt. eigenvalues -- 1.42805 1.45660 1.46801 1.52775 1.60953 Alpha virt. eigenvalues -- 1.67727 1.70585 1.74833 1.79645 1.80956 Alpha virt. eigenvalues -- 1.89087 1.93208 1.95721 2.03169 2.09498 Alpha virt. eigenvalues -- 2.15142 2.16088 2.18798 2.21367 2.23756 Alpha virt. eigenvalues -- 2.28228 2.31594 2.35293 2.36591 2.38231 Alpha virt. eigenvalues -- 2.40008 2.44547 2.45380 2.49351 2.61045 Alpha virt. eigenvalues -- 2.62582 2.67370 2.68892 2.70235 2.76241 Alpha virt. eigenvalues -- 2.81653 2.85172 2.95227 3.04256 3.21336 Alpha virt. eigenvalues -- 3.22883 3.28116 3.30477 3.32284 3.40661 Alpha virt. eigenvalues -- 3.42953 3.44656 3.48252 3.52863 3.56431 Alpha virt. eigenvalues -- 3.58825 3.61335 3.62042 3.69124 3.69824 Alpha virt. eigenvalues -- 4.00465 4.20848 4.22243 4.25697 4.26515 Alpha virt. eigenvalues -- 4.38114 4.53920 5.07023 5.40613 5.79155 Alpha virt. eigenvalues -- 6.88976 7.01616 7.04933 7.18103 7.33802 Alpha virt. eigenvalues -- 23.84985 23.99541 24.02014 49.96887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169928 0.261226 -0.119477 0.018299 -0.001863 -0.012101 2 C 0.261226 4.781120 0.324824 -0.026723 -0.043643 -0.047460 3 C -0.119477 0.324824 5.048594 0.384295 0.412697 0.435507 4 H 0.018299 -0.026723 0.384295 0.590792 -0.027364 -0.030502 5 H -0.001863 -0.043643 0.412697 -0.027364 0.569777 -0.031751 6 H -0.012101 -0.047460 0.435507 -0.030502 -0.031751 0.552082 7 O -0.131099 0.283645 -0.036388 -0.010213 0.008736 -0.003384 8 H 0.023218 -0.010629 -0.013808 0.006871 0.000246 -0.001493 9 H -0.082317 0.431499 -0.018183 -0.009100 -0.004014 0.007519 10 H 0.398076 -0.030959 0.014748 -0.000358 -0.000090 -0.000129 11 H 0.418502 -0.037802 -0.010159 -0.000254 0.000027 0.004160 12 H 0.411509 -0.034431 -0.010570 -0.000003 0.000394 0.000154 7 8 9 10 11 12 1 C -0.131099 0.023218 -0.082317 0.398076 0.418502 0.411509 2 C 0.283645 -0.010629 0.431499 -0.030959 -0.037802 -0.034431 3 C -0.036388 -0.013808 -0.018183 0.014748 -0.010159 -0.010570 4 H -0.010213 0.006871 -0.009100 -0.000358 -0.000254 -0.000003 5 H 0.008736 0.000246 -0.004014 -0.000090 0.000027 0.000394 6 H -0.003384 -0.001493 0.007519 -0.000129 0.004160 0.000154 7 O 8.110458 0.243083 -0.052774 -0.001091 -0.003298 0.009425 8 H 0.243083 0.509464 -0.007154 -0.000260 -0.000078 -0.000727 9 H -0.052774 -0.007154 0.662822 -0.007001 0.008489 -0.004222 10 H -0.001091 -0.000260 -0.007001 0.555488 -0.026764 -0.027062 11 H -0.003298 -0.000078 0.008489 -0.026764 0.557215 -0.031819 12 H 0.009425 -0.000727 -0.004222 -0.027062 -0.031819 0.574991 Mulliken charges: 1 1 C -0.353901 2 C 0.149333 3 C -0.412081 4 H 0.104259 5 H 0.116847 6 H 0.127396 7 O -0.417100 8 H 0.251268 9 H 0.074436 10 H 0.125402 11 H 0.121781 12 H 0.112360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005642 2 C 0.223769 3 C -0.063578 7 O -0.165833 Electronic spatial extent (au): = 320.4181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1574 Y= 0.8792 Z= 0.8869 Tot= 1.7027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6978 YY= -27.6106 ZZ= -27.2233 XY= 2.7490 XZ= -0.2797 YZ= -1.1199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1461 YY= -0.7667 ZZ= -0.3794 XY= 2.7490 XZ= -0.2797 YZ= -1.1199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5684 YYY= -5.5123 ZZZ= -0.5089 XYY= -5.5939 XXY= -5.5482 XXZ= 0.7292 XZZ= -0.0794 YZZ= -1.0125 YYZ= 2.3022 XYZ= 0.4635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.5215 YYYY= -158.5840 ZZZZ= -57.6391 XXXY= 4.0174 XXXZ= -0.3948 YYYX= 13.2308 YYYZ= 1.0615 ZZZX= -0.3280 ZZZY= -1.5814 XXYY= -58.9515 XXZZ= -45.3035 YYZZ= -39.1330 XXYZ= -0.4790 YYXZ= -0.4972 ZZXY= 0.6185 N-N= 1.345772967736D+02 E-N=-7.227724002301D+02 KE= 1.935842856608D+02 B after Tr= -0.016187 0.020722 0.009253 Rot= 0.999993 0.000048 -0.001675 0.003436 Ang= 0.44 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 O,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.51951144 B2=1.52528955 B3=1.09418408 B4=1.09312765 B5=1.09269193 B6=1.43556536 B7=0.96347383 B8=1.09908317 B9=1.09111943 B10=1.09269651 B11=1.0921657 A1=112.73294971 A2=111.10124984 A3=110.86337679 A4=110.41083627 A5=106.33404979 A6=108.7742443 A7=108.74303263 A8=110.4226264 A9=110.28461458 A10=110.66236502 D1=179.18010677 D2=-61.28161975 D3=59.07198768 D4=122.07642287 D5=-178.81792944 D6=-120.89314837 D7=-179.17716235 D8=-59.56210993 D9=60.60926018 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H8O1\ESSELMAN\12-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H8O isopropanol\\0,1\C,-0.0 282524536,0.0180837364,0.0228698467\C,0.0250707198,0.0022677979,1.5413 630195\C,1.4516801209,0.0012318623,2.0810784654\H,1.4589142106,0.00434 21087,3.1752342074\H,1.9923834386,-0.8893857148,1.7503696781\H,1.99147 55401,0.8851868992,1.7329117768\O,-0.6956960803,1.1626590972,1.9827643 743\H,-0.6679327423,1.1974166823,2.9452106945\H,-0.4936806446,-0.89642 69123,1.9036179829\H,-1.0634569526,0.0330241884,-0.3216153414\H,0.4744 864226,0.9075278029,-0.3645944063\H,0.4623294822,-0.8664190785,-0.3892 102979\\Version=ES64L-G16RevC.01\State=1-A\HF=-194.4287776\RMSD=9.616e -09\RMSF=1.189e-05\Dipole=0.3344357,-0.4625089,0.350711\Quadrupole=-1. 2371297,-1.0464228,2.2835525,0.867889,-0.6341672,0.6351437\PG=C01 [X(C 3H8O1)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 3 minutes 25.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 26.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 12 20:49:01 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/261921/Gau-908176.chk" ----------------- C3H8O isopropanol ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0282524536,0.0180837364,0.0228698467 C,0,0.0250707198,0.0022677979,1.5413630195 C,0,1.4516801209,0.0012318623,2.0810784654 H,0,1.4589142106,0.0043421087,3.1752342074 H,0,1.9923834386,-0.8893857148,1.7503696781 H,0,1.9914755401,0.8851868992,1.7329117768 O,0,-0.6956960803,1.1626590972,1.9827643743 H,0,-0.6679327423,1.1974166823,2.9452106945 H,0,-0.4936806446,-0.8964269123,1.9036179829 H,0,-1.0634569526,0.0330241884,-0.3216153414 H,0,0.4744864226,0.9075278029,-0.3645944063 H,0,0.4623294822,-0.8664190785,-0.3892102979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5253 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4356 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(7,8) 0.9635 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.4226 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.2846 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.6624 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.2652 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.55 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.5882 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7329 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.334 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 108.743 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.1829 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.9213 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 108.8217 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1012 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8634 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.4108 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.5521 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.2436 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.5632 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.7742 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -179.1772 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -57.1007 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) 59.9297 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -59.5621 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,7) 62.5143 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 179.5447 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 60.6093 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,7) -177.3143 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,9) -60.2839 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.1801 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -61.2816 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 59.072 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 59.8795 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 179.4178 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.2286 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,4) -60.0285 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,5) 59.5097 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,6) 179.8633 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -178.8179 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -55.763 calculate D2E/DX2 analytically ! ! D21 D(9,2,7,8) 64.2042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.028252 0.018084 0.022870 2 6 0 0.025071 0.002268 1.541363 3 6 0 1.451680 0.001232 2.081078 4 1 0 1.458914 0.004342 3.175234 5 1 0 1.992383 -0.889386 1.750370 6 1 0 1.991476 0.885187 1.732912 7 8 0 -0.695696 1.162659 1.982764 8 1 0 -0.667933 1.197417 2.945211 9 1 0 -0.493681 -0.896427 1.903618 10 1 0 -1.063457 0.033024 -0.321615 11 1 0 0.474486 0.907528 -0.364594 12 1 0 0.462329 -0.866419 -0.389210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519511 0.000000 3 C 2.535095 1.525290 0.000000 4 H 3.485578 2.173809 1.094184 0.000000 5 H 2.809044 2.170034 1.093128 1.764533 0.000000 6 H 2.784854 2.164021 1.092692 1.771949 1.774659 7 O 2.365739 1.435565 2.443318 2.721402 3.389789 8 H 3.215602 1.969625 2.582700 2.449452 3.586038 9 H 2.142467 1.099083 2.149817 2.498203 2.490793 10 H 1.091119 2.157899 3.478486 4.311744 3.805538 11 H 1.092697 2.157346 2.785246 3.783547 3.163223 12 H 1.092166 2.161695 2.798921 3.802193 2.630474 6 7 8 9 10 6 H 0.000000 7 O 2.712989 0.000000 8 H 2.939321 0.963474 0.000000 9 H 3.062563 2.070485 2.345093 0.000000 10 H 3.778872 2.592583 3.490616 2.477940 0.000000 11 H 2.588684 2.635244 3.513398 3.055550 1.769710 12 H 3.147986 3.329331 4.081087 2.484334 1.772454 11 12 11 H 0.000000 12 H 1.774159 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 1.327423 0.551684 -0.089557 2 6 0 0.001884 -0.037431 0.362998 3 6 0 -1.197138 0.782155 -0.102977 4 1 0 -2.136685 0.327038 0.224681 5 1 0 -1.160210 1.794390 0.308051 6 1 0 -1.211846 0.849839 -1.193472 7 8 0 -0.046809 -1.372618 -0.162122 8 1 0 -0.885530 -1.774435 0.089617 9 1 0 -0.005778 -0.087701 1.460904 10 1 0 2.156621 -0.070415 0.250979 11 1 0 1.365271 0.605750 -1.180258 12 1 0 1.459618 1.558033 0.313695 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6410294 8.0300757 4.7499777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5772967736 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 156 RedAO= T EigKep= 7.08D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261921/Gau-908176.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=77235630. 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) = -194.428777645 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 156 NOA= 17 NOB= 17 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.38095772D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=77240971. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.06D-15 2.56D-09 XBig12= 2.67D+01 1.34D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.06D-15 2.56D-09 XBig12= 1.76D+00 2.87D-01. 36 vectors produced by pass 2 Test12= 6.06D-15 2.56D-09 XBig12= 1.91D-02 2.58D-02. 36 vectors produced by pass 3 Test12= 6.06D-15 2.56D-09 XBig12= 4.90D-05 1.82D-03. 36 vectors produced by pass 4 Test12= 6.06D-15 2.56D-09 XBig12= 7.15D-08 3.73D-05. 17 vectors produced by pass 5 Test12= 6.06D-15 2.56D-09 XBig12= 6.26D-11 9.66D-07. 3 vectors produced by pass 6 Test12= 6.06D-15 2.56D-09 XBig12= 3.77D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 200 with 39 vectors. Isotropic polarizability for W= 0.000000 44.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12149 -10.22397 -10.16389 -10.15748 -1.02196 Alpha occ. eigenvalues -- -0.77704 -0.69578 -0.59197 -0.51755 -0.45896 Alpha occ. eigenvalues -- -0.44016 -0.39662 -0.38651 -0.37336 -0.36133 Alpha occ. eigenvalues -- -0.33090 -0.27875 Alpha virt. eigenvalues -- -0.00233 0.02532 0.02950 0.03631 0.05980 Alpha virt. eigenvalues -- 0.06568 0.07073 0.07543 0.08610 0.10722 Alpha virt. eigenvalues -- 0.10875 0.12958 0.15405 0.16543 0.17714 Alpha virt. eigenvalues -- 0.18959 0.19342 0.20708 0.21031 0.22899 Alpha virt. eigenvalues -- 0.23771 0.24779 0.26547 0.27273 0.29546 Alpha virt. eigenvalues -- 0.31023 0.34446 0.38619 0.40367 0.44242 Alpha virt. eigenvalues -- 0.45667 0.47653 0.48517 0.51174 0.53127 Alpha virt. eigenvalues -- 0.56288 0.58227 0.58660 0.60001 0.60662 Alpha virt. eigenvalues -- 0.62689 0.64601 0.68025 0.70588 0.72200 Alpha virt. eigenvalues -- 0.73317 0.78663 0.85339 0.90272 0.91925 Alpha virt. eigenvalues -- 0.93278 0.99642 1.02620 1.04349 1.08526 Alpha virt. eigenvalues -- 1.09277 1.11070 1.14839 1.20802 1.21627 Alpha virt. eigenvalues -- 1.25157 1.28173 1.30683 1.31798 1.38882 Alpha virt. eigenvalues -- 1.42805 1.45660 1.46801 1.52775 1.60953 Alpha virt. eigenvalues -- 1.67727 1.70585 1.74833 1.79645 1.80956 Alpha virt. eigenvalues -- 1.89087 1.93208 1.95721 2.03169 2.09498 Alpha virt. eigenvalues -- 2.15142 2.16088 2.18798 2.21367 2.23756 Alpha virt. eigenvalues -- 2.28228 2.31594 2.35293 2.36591 2.38231 Alpha virt. eigenvalues -- 2.40008 2.44547 2.45380 2.49351 2.61045 Alpha virt. eigenvalues -- 2.62582 2.67370 2.68891 2.70235 2.76241 Alpha virt. eigenvalues -- 2.81653 2.85172 2.95227 3.04256 3.21336 Alpha virt. eigenvalues -- 3.22883 3.28116 3.30477 3.32284 3.40661 Alpha virt. eigenvalues -- 3.42953 3.44656 3.48252 3.52863 3.56431 Alpha virt. eigenvalues -- 3.58825 3.61335 3.62042 3.69124 3.69824 Alpha virt. eigenvalues -- 4.00465 4.20848 4.22243 4.25697 4.26515 Alpha virt. eigenvalues -- 4.38114 4.53920 5.07023 5.40613 5.79155 Alpha virt. eigenvalues -- 6.88976 7.01616 7.04933 7.18103 7.33802 Alpha virt. eigenvalues -- 23.84985 23.99541 24.02014 49.96887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169928 0.261226 -0.119477 0.018299 -0.001863 -0.012101 2 C 0.261226 4.781120 0.324824 -0.026723 -0.043643 -0.047460 3 C -0.119477 0.324824 5.048594 0.384295 0.412697 0.435507 4 H 0.018299 -0.026723 0.384295 0.590792 -0.027364 -0.030502 5 H -0.001863 -0.043643 0.412697 -0.027364 0.569777 -0.031751 6 H -0.012101 -0.047460 0.435507 -0.030502 -0.031751 0.552082 7 O -0.131099 0.283645 -0.036388 -0.010213 0.008736 -0.003384 8 H 0.023218 -0.010629 -0.013808 0.006871 0.000246 -0.001493 9 H -0.082317 0.431499 -0.018183 -0.009100 -0.004014 0.007519 10 H 0.398076 -0.030959 0.014748 -0.000358 -0.000090 -0.000129 11 H 0.418502 -0.037802 -0.010158 -0.000254 0.000027 0.004160 12 H 0.411509 -0.034431 -0.010570 -0.000003 0.000394 0.000154 7 8 9 10 11 12 1 C -0.131099 0.023218 -0.082317 0.398076 0.418502 0.411509 2 C 0.283645 -0.010629 0.431499 -0.030959 -0.037802 -0.034431 3 C -0.036388 -0.013808 -0.018183 0.014748 -0.010158 -0.010570 4 H -0.010213 0.006871 -0.009100 -0.000358 -0.000254 -0.000003 5 H 0.008736 0.000246 -0.004014 -0.000090 0.000027 0.000394 6 H -0.003384 -0.001493 0.007519 -0.000129 0.004160 0.000154 7 O 8.110458 0.243083 -0.052774 -0.001091 -0.003298 0.009425 8 H 0.243083 0.509464 -0.007154 -0.000260 -0.000078 -0.000727 9 H -0.052774 -0.007154 0.662822 -0.007001 0.008489 -0.004222 10 H -0.001091 -0.000260 -0.007001 0.555488 -0.026764 -0.027062 11 H -0.003298 -0.000078 0.008489 -0.026764 0.557215 -0.031819 12 H 0.009425 -0.000727 -0.004222 -0.027062 -0.031819 0.574991 Mulliken charges: 1 1 C -0.353901 2 C 0.149332 3 C -0.412081 4 H 0.104259 5 H 0.116847 6 H 0.127396 7 O -0.417100 8 H 0.251268 9 H 0.074437 10 H 0.125402 11 H 0.121781 12 H 0.112360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005642 2 C 0.223769 3 C -0.063578 7 O -0.165832 APT charges: 1 1 C 0.024190 2 C 0.545298 3 C 0.004913 4 H -0.031804 5 H -0.012220 6 H -0.007942 7 O -0.630670 8 H 0.233398 9 H -0.098564 10 H -0.010667 11 H -0.007687 12 H -0.008243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002407 2 C 0.446734 3 C -0.047054 7 O -0.397273 Electronic spatial extent (au): = 320.4181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1574 Y= 0.8792 Z= 0.8869 Tot= 1.7027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6978 YY= -27.6106 ZZ= -27.2233 XY= 2.7490 XZ= -0.2797 YZ= -1.1199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1461 YY= -0.7667 ZZ= -0.3794 XY= 2.7490 XZ= -0.2797 YZ= -1.1199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5684 YYY= -5.5123 ZZZ= -0.5089 XYY= -5.5939 XXY= -5.5482 XXZ= 0.7292 XZZ= -0.0794 YZZ= -1.0125 YYZ= 2.3022 XYZ= 0.4635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.5214 YYYY= -158.5840 ZZZZ= -57.6391 XXXY= 4.0174 XXXZ= -0.3948 YYYX= 13.2308 YYYZ= 1.0615 ZZZX= -0.3280 ZZZY= -1.5814 XXYY= -58.9515 XXZZ= -45.3035 YYZZ= -39.1330 XXYZ= -0.4790 YYXZ= -0.4972 ZZXY= 0.6185 N-N= 1.345772967736D+02 E-N=-7.227724050021D+02 KE= 1.935842872118D+02 Exact polarizability: 46.741 0.441 44.957 -0.045 0.144 40.539 Approx polarizability: 57.663 1.022 59.369 -0.471 1.055 56.954 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 --- -6.5361 -3.7510 -0.0002 0.0012 0.0014 3.7121 Low frequencies --- 217.1713 259.1239 287.8032 Diagonal vibrational polarizability: 7.5924408 12.9550206 28.0922273 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 -- 217.1713 259.1238 287.8031 Red. masses -- 1.0327 1.0979 1.0460 Frc consts -- 0.0287 0.0434 0.0510 IR Inten -- 5.0705 9.0999 104.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.01 0.00 0.04 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 3 6 -0.00 -0.02 -0.03 -0.01 -0.00 0.02 0.01 0.02 -0.02 4 1 0.00 0.14 0.21 0.01 0.26 0.43 -0.01 0.01 -0.10 5 1 0.13 0.08 -0.29 0.25 0.15 -0.38 -0.00 0.01 0.03 6 1 -0.14 -0.29 -0.04 -0.27 -0.42 -0.00 0.07 0.07 -0.02 7 8 0.01 -0.01 0.02 -0.00 0.01 -0.06 -0.02 0.00 -0.03 8 1 -0.08 0.07 -0.16 0.11 -0.10 0.15 0.39 -0.34 0.78 9 1 -0.00 0.02 0.00 -0.01 -0.05 -0.00 -0.01 -0.02 -0.01 10 1 -0.04 -0.24 -0.37 0.02 0.14 0.27 -0.02 -0.09 -0.12 11 1 -0.15 0.47 0.03 0.14 -0.23 0.03 -0.05 0.18 0.02 12 1 0.20 -0.17 0.41 -0.12 0.10 -0.16 0.05 -0.07 0.16 4 5 6 A A A Frequencies -- 363.2092 413.6687 482.0966 Red. masses -- 2.1739 2.8698 2.2875 Frc consts -- 0.1690 0.2893 0.3132 IR Inten -- 1.6236 9.7294 6.0997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.12 -0.02 -0.10 -0.15 -0.02 -0.09 -0.06 -0.03 2 6 -0.01 -0.12 0.02 -0.13 0.02 0.00 -0.00 0.01 0.23 3 6 0.16 0.09 -0.01 -0.08 0.16 0.02 0.09 -0.07 -0.03 4 1 -0.00 0.38 -0.08 -0.16 0.36 0.06 0.01 -0.07 -0.24 5 1 0.44 0.08 -0.01 0.17 0.13 0.09 -0.08 0.02 -0.25 6 1 0.26 0.12 -0.01 -0.13 0.26 0.02 0.43 -0.33 -0.05 7 8 -0.00 -0.13 0.02 0.25 -0.01 0.02 0.00 0.15 -0.08 8 1 -0.06 -0.08 -0.09 0.28 -0.23 -0.25 0.08 -0.00 -0.06 9 1 -0.02 -0.14 0.02 -0.20 0.03 0.00 -0.00 -0.11 0.22 10 1 0.07 0.36 -0.09 -0.23 -0.33 -0.04 -0.02 -0.07 -0.23 11 1 -0.25 0.17 -0.02 -0.16 -0.26 -0.03 -0.47 -0.24 -0.05 12 1 -0.41 0.15 -0.02 0.16 -0.15 -0.10 0.08 -0.00 -0.23 7 8 9 A A A Frequencies -- 817.8193 932.3255 948.1090 Red. masses -- 2.7578 1.2788 1.4072 Frc consts -- 1.0868 0.6549 0.7453 IR Inten -- 5.2132 0.1672 6.1544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.08 0.01 0.00 0.08 -0.06 0.04 0.10 0.05 2 6 -0.01 0.01 -0.16 -0.07 0.02 0.00 -0.07 0.05 0.01 3 6 0.18 -0.13 0.01 -0.01 -0.07 0.07 0.06 -0.08 -0.03 4 1 0.27 -0.16 0.24 -0.27 0.26 -0.23 0.09 0.01 0.19 5 1 0.34 -0.24 0.25 0.26 -0.03 -0.06 0.31 -0.19 0.23 6 1 -0.11 0.09 0.03 0.41 -0.10 0.06 -0.19 0.19 -0.01 7 8 0.01 0.16 0.05 -0.01 -0.01 -0.00 -0.02 -0.04 -0.02 8 1 0.03 0.15 0.07 0.00 -0.04 -0.03 -0.03 0.00 0.04 9 1 -0.00 0.22 -0.14 0.24 -0.00 0.00 -0.39 0.03 -0.00 10 1 -0.32 -0.13 0.22 -0.33 -0.21 0.23 -0.05 -0.13 -0.16 11 1 0.11 0.04 0.03 0.42 0.01 -0.05 -0.26 -0.23 0.02 12 1 -0.31 -0.15 0.21 0.27 -0.01 0.06 0.49 0.16 -0.28 10 11 12 A A A Frequencies -- 955.9419 1082.8081 1152.7540 Red. masses -- 2.3937 1.6047 1.9679 Frc consts -- 1.2888 1.1085 1.5407 IR Inten -- 46.8154 22.1461 28.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 -0.03 -0.08 0.01 0.07 -0.01 -0.07 -0.05 2 6 -0.06 -0.19 0.01 0.17 -0.03 -0.03 0.06 0.15 0.17 3 6 -0.10 -0.08 -0.05 -0.10 -0.01 -0.04 -0.04 -0.07 -0.09 4 1 -0.32 0.37 -0.07 -0.25 0.25 -0.10 -0.09 0.21 0.14 5 1 0.45 -0.18 0.16 0.15 -0.03 -0.00 0.30 -0.19 0.21 6 1 -0.06 0.24 -0.03 -0.03 0.17 -0.03 -0.17 0.32 -0.05 7 8 -0.01 0.17 0.06 0.02 -0.00 -0.01 -0.01 -0.07 -0.07 8 1 0.07 -0.03 -0.04 -0.17 0.60 0.32 0.01 -0.10 -0.05 9 1 -0.14 -0.06 0.03 0.27 -0.16 -0.03 0.18 0.49 0.18 10 1 0.40 0.25 -0.17 -0.15 -0.14 -0.02 0.06 0.13 0.14 11 1 0.01 0.12 -0.03 -0.24 -0.21 0.06 0.10 0.18 -0.02 12 1 -0.14 0.01 -0.01 0.12 0.03 -0.06 -0.29 -0.11 0.19 13 14 15 A A A Frequencies -- 1185.8868 1277.1642 1373.5539 Red. masses -- 1.9088 1.2126 1.2257 Frc consts -- 1.5816 1.1653 1.3625 IR Inten -- 28.4775 47.3436 10.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.07 0.00 -0.02 -0.08 -0.02 0.03 -0.00 2 6 -0.05 0.16 -0.13 -0.05 0.01 0.06 0.06 -0.10 -0.00 3 6 -0.02 -0.07 0.12 0.02 0.00 0.00 0.00 0.01 0.06 4 1 -0.20 0.11 -0.19 0.03 -0.02 0.04 -0.10 0.04 -0.17 5 1 0.19 0.02 -0.12 -0.04 -0.01 0.04 -0.11 0.09 -0.12 6 1 0.46 -0.17 0.10 0.00 -0.05 0.01 -0.01 -0.05 0.05 7 8 0.02 -0.04 -0.01 0.05 -0.02 -0.02 0.00 -0.00 -0.03 8 1 -0.05 0.15 0.08 -0.15 0.57 0.32 -0.01 0.06 0.03 9 1 -0.17 0.15 -0.13 -0.55 -0.28 0.04 -0.43 0.83 0.05 10 1 0.35 0.19 -0.19 0.01 0.09 0.12 -0.04 -0.03 -0.03 11 1 -0.36 0.08 0.06 0.27 0.17 -0.06 0.04 -0.11 -0.01 12 1 -0.29 0.03 -0.10 -0.05 -0.08 0.10 0.07 -0.02 0.06 16 17 18 A A A Frequencies -- 1393.8900 1411.5175 1425.2344 Red. masses -- 1.2309 1.3606 1.4024 Frc consts -- 1.4091 1.5972 1.6784 IR Inten -- 1.2244 22.7118 16.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.05 -0.00 0.02 -0.03 0.12 0.04 -0.01 2 6 -0.06 -0.04 0.00 0.11 0.01 -0.00 -0.11 -0.05 0.02 3 6 -0.03 0.05 -0.03 -0.12 0.06 -0.02 0.01 0.05 -0.03 4 1 0.15 -0.21 0.11 0.18 -0.36 0.19 0.08 -0.07 0.04 5 1 0.17 -0.07 0.23 0.47 -0.06 0.19 0.02 -0.09 0.29 6 1 0.16 -0.25 -0.04 0.45 -0.23 -0.04 0.01 -0.31 -0.04 7 8 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.01 -0.02 8 1 -0.05 0.19 0.09 0.04 -0.18 -0.10 -0.07 0.28 0.15 9 1 0.31 0.27 0.03 -0.36 -0.09 -0.01 0.34 0.26 0.04 10 1 0.27 0.25 -0.20 -0.11 -0.07 0.07 -0.20 -0.29 0.11 11 1 0.31 0.16 0.06 -0.05 -0.14 -0.03 -0.38 -0.15 -0.04 12 1 0.37 0.03 -0.25 -0.08 -0.05 0.17 -0.39 0.04 0.14 19 20 21 A A A Frequencies -- 1482.8439 1487.1700 1497.2475 Red. masses -- 1.0500 1.0582 1.0694 Frc consts -- 1.3602 1.3789 1.4125 IR Inten -- 0.8845 1.7448 5.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.01 -0.04 -0.00 -0.03 -0.00 -0.01 2 6 -0.04 0.01 -0.00 0.04 0.00 0.01 0.04 0.03 -0.03 3 6 0.00 0.01 0.03 0.01 0.03 0.02 0.03 0.01 -0.02 4 1 0.03 -0.25 -0.28 -0.08 -0.12 -0.42 -0.19 0.42 -0.02 5 1 0.26 0.06 -0.16 0.23 -0.03 0.12 -0.30 -0.19 0.50 6 1 -0.23 0.04 0.02 -0.35 -0.27 -0.00 -0.03 -0.47 -0.04 7 8 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 8 1 -0.01 0.04 0.03 0.01 -0.07 -0.05 0.03 -0.11 -0.05 9 1 0.14 -0.01 -0.01 -0.08 -0.03 0.01 -0.09 -0.07 -0.04 10 1 0.17 0.37 0.24 -0.16 -0.06 0.31 0.10 0.20 0.06 11 1 -0.25 -0.27 -0.04 -0.16 0.48 0.02 -0.05 -0.15 -0.01 12 1 0.31 -0.22 0.43 0.06 0.11 -0.35 0.17 -0.11 0.20 22 23 24 A A A Frequencies -- 1508.2594 2966.2542 3016.4774 Red. masses -- 1.0520 1.0837 1.0354 Frc consts -- 1.4100 5.6180 5.5506 IR Inten -- 8.1696 49.3417 24.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.01 -0.01 -0.00 0.00 2 6 -0.00 -0.04 -0.02 0.00 0.01 -0.08 0.00 -0.00 0.00 3 6 -0.01 -0.02 -0.02 -0.00 0.00 0.01 -0.04 0.02 -0.01 4 1 0.07 0.11 0.38 0.05 0.03 -0.02 0.56 0.28 -0.20 5 1 -0.22 0.02 -0.07 -0.01 -0.04 -0.02 -0.03 -0.48 -0.20 6 1 0.34 0.18 -0.00 0.00 0.00 -0.07 -0.01 -0.03 0.52 7 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.02 0.10 -0.01 -0.01 -0.06 0.99 -0.00 0.00 -0.03 10 1 -0.07 0.17 0.50 -0.02 0.02 -0.01 0.05 -0.05 0.03 11 1 -0.39 0.31 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.09 12 1 0.28 -0.02 -0.08 0.00 -0.03 -0.01 0.01 0.09 0.04 25 26 27 A A A Frequencies -- 3031.5517 3075.0854 3089.0315 Red. masses -- 1.0352 1.1003 1.1026 Frc consts -- 5.6056 6.1301 6.1988 IR Inten -- 12.8841 33.8263 4.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 -0.00 0.00 0.00 0.01 0.02 0.04 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 0.00 -0.00 -0.05 -0.07 0.03 0.01 -0.03 -0.07 4 1 0.11 0.05 -0.04 0.61 0.30 -0.22 -0.11 -0.06 0.02 5 1 -0.00 -0.06 -0.02 0.01 0.56 0.24 0.02 0.47 0.18 6 1 0.00 -0.01 0.07 -0.01 0.00 -0.33 0.00 -0.05 0.68 7 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 0.04 10 1 -0.37 0.29 -0.16 0.04 -0.03 0.02 -0.06 0.05 -0.01 11 1 -0.01 -0.03 0.64 0.00 0.00 -0.02 0.01 0.02 -0.37 12 1 -0.06 -0.52 -0.21 -0.00 -0.02 -0.01 -0.04 -0.32 -0.12 28 29 30 A A A Frequencies -- 3097.5869 3103.9195 3824.2300 Red. masses -- 1.1016 1.1021 1.0663 Frc consts -- 6.2276 6.2557 9.1880 IR Inten -- 52.5066 24.0870 19.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.07 -0.05 0.08 -0.03 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.03 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 5 1 0.01 0.30 0.11 -0.00 -0.04 -0.02 -0.00 0.00 -0.00 6 1 0.00 -0.03 0.38 0.00 0.00 0.01 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.02 8 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.87 0.43 -0.26 9 1 -0.00 -0.01 0.12 -0.00 -0.00 0.03 0.00 0.00 0.00 10 1 0.12 -0.10 0.03 0.64 -0.48 0.27 0.00 0.00 0.00 11 1 -0.02 -0.04 0.61 -0.02 0.01 0.23 0.00 0.00 -0.00 12 1 0.06 0.53 0.20 -0.06 -0.43 -0.19 -0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 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 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 208.857200 224.747721 379.947302 X 0.987912 0.154998 -0.002226 Y -0.155011 0.987698 -0.020614 Z -0.000997 0.020710 0.999785 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41470 0.38538 0.22796 Rotational constants (GHZ): 8.64103 8.03008 4.74998 Zero-point vibrational energy 282077.9 (Joules/Mol) 67.41823 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.46 372.82 414.08 522.58 595.18 (Kelvin) 693.63 1176.66 1341.41 1364.12 1375.39 1557.92 1658.56 1706.23 1837.55 1976.24 2005.50 2030.86 2050.59 2133.48 2139.71 2154.21 2170.05 4267.78 4340.04 4361.73 4424.36 4444.43 4456.74 4465.85 5502.21 Zero-point correction= 0.107438 (Hartree/Particle) Thermal correction to Energy= 0.112932 Thermal correction to Enthalpy= 0.113876 Thermal correction to Gibbs Free Energy= 0.079995 Sum of electronic and zero-point Energies= -194.321340 Sum of electronic and thermal Energies= -194.315846 Sum of electronic and thermal Enthalpies= -194.314902 Sum of electronic and thermal Free Energies= -194.348783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.866 19.080 71.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.393 Vibrational 69.088 13.119 8.718 Vibration 1 0.646 1.815 1.983 Vibration 2 0.668 1.747 1.668 Vibration 3 0.685 1.696 1.487 Vibration 4 0.737 1.548 1.108 Vibration 5 0.777 1.441 0.914 Vibration 6 0.838 1.290 0.704 Q Log10(Q) Ln(Q) Total Bot 0.160322D-36 -36.795006 -84.723631 Total V=0 0.419662D+13 12.622899 29.065299 Vib (Bot) 0.183320D-48 -48.736790 -112.220606 Vib (Bot) 1 0.911892D+00 -0.040057 -0.092234 Vib (Bot) 2 0.749893D+00 -0.125001 -0.287825 Vib (Bot) 3 0.665251D+00 -0.177014 -0.407590 Vib (Bot) 4 0.503560D+00 -0.297949 -0.686053 Vib (Bot) 5 0.426513D+00 -0.370068 -0.852112 Vib (Bot) 6 0.346290D+00 -0.460560 -1.060478 Vib (V=0) 0.479860D+01 0.681115 1.568324 Vib (V=0) 1 0.153997D+01 0.187513 0.431766 Vib (V=0) 2 0.140130D+01 0.146531 0.337399 Vib (V=0) 3 0.133220D+01 0.124570 0.286833 Vib (V=0) 4 0.120963D+01 0.082652 0.190313 Vib (V=0) 5 0.115720D+01 0.063409 0.146004 Vib (V=0) 6 0.110821D+01 0.044621 0.102744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182938D+08 7.262305 16.722075 Rotational 0.478057D+05 4.679480 10.774900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010724 0.000015663 -0.000029433 2 6 -0.000011942 -0.000013814 -0.000006375 3 6 0.000037744 0.000009657 0.000006647 4 1 -0.000004958 -0.000001213 -0.000006630 5 1 -0.000008195 -0.000004267 -0.000003991 6 1 -0.000011463 -0.000004250 0.000000193 7 8 -0.000006130 0.000001348 0.000024842 8 1 -0.000003505 0.000006290 -0.000014139 9 1 0.000000325 0.000008258 -0.000005576 10 1 0.000004791 -0.000002566 0.000008919 11 1 -0.000006577 -0.000006224 0.000014227 12 1 -0.000000814 -0.000008884 0.000011318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037744 RMS 0.000011893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016978 RMS 0.000007486 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 --- 0.00211 0.00270 0.00327 0.03943 0.04368 Eigenvalues --- 0.04417 0.04529 0.04554 0.05604 0.06764 Eigenvalues --- 0.11917 0.12128 0.12490 0.12939 0.14317 Eigenvalues --- 0.14731 0.15768 0.19265 0.19946 0.27788 Eigenvalues --- 0.29248 0.30432 0.32864 0.33187 0.33350 Eigenvalues --- 0.33546 0.33920 0.34254 0.35737 0.52640 Angle between quadratic step and forces= 58.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011745 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87146 -0.00001 0.00000 0.00001 0.00001 2.87147 R2 2.06192 -0.00001 0.00000 -0.00002 -0.00002 2.06189 R3 2.06490 -0.00001 0.00000 -0.00005 -0.00005 2.06485 R4 2.06389 0.00000 0.00000 0.00000 0.00000 2.06390 R5 2.88238 0.00001 0.00000 0.00006 0.00006 2.88244 R6 2.71283 0.00001 0.00000 0.00003 0.00003 2.71285 R7 2.07697 -0.00001 0.00000 -0.00003 -0.00003 2.07693 R8 2.06771 -0.00001 0.00000 -0.00002 -0.00002 2.06768 R9 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R10 2.06489 -0.00001 0.00000 -0.00003 -0.00003 2.06486 R11 1.82070 -0.00001 0.00000 -0.00003 -0.00003 1.82067 A1 1.92724 -0.00001 0.00000 -0.00004 -0.00004 1.92720 A2 1.92483 -0.00001 0.00000 -0.00005 -0.00005 1.92478 A3 1.93142 -0.00002 0.00000 -0.00014 -0.00014 1.93129 A4 1.88958 0.00001 0.00000 0.00007 0.00007 1.88966 A5 1.89455 0.00001 0.00000 0.00003 0.00003 1.89458 A6 1.89522 0.00001 0.00000 0.00014 0.00014 1.89536 A7 1.96756 -0.00002 0.00000 -0.00011 -0.00011 1.96746 A8 1.85588 0.00001 0.00000 0.00004 0.00004 1.85592 A9 1.89792 0.00000 0.00000 -0.00001 -0.00001 1.89792 A10 1.94051 0.00001 0.00000 0.00004 0.00004 1.94055 A11 1.90103 0.00001 0.00000 0.00005 0.00005 1.90108 A12 1.89930 -0.00001 0.00000 -0.00002 -0.00002 1.89927 A13 1.93908 -0.00000 0.00000 -0.00001 -0.00001 1.93907 A14 1.93493 -0.00001 0.00000 -0.00011 -0.00011 1.93482 A15 1.92703 -0.00001 0.00000 -0.00007 -0.00007 1.92696 A16 1.87714 0.00001 0.00000 0.00005 0.00005 1.87719 A17 1.88921 0.00001 0.00000 0.00007 0.00007 1.88928 A18 1.89479 0.00001 0.00000 0.00008 0.00008 1.89487 A19 1.89847 0.00001 0.00000 0.00007 0.00007 1.89854 D1 -3.12723 -0.00000 0.00000 -0.00001 -0.00001 -3.12724 D2 -0.99660 -0.00000 0.00000 0.00001 0.00001 -0.99659 D3 1.04597 -0.00000 0.00000 0.00000 0.00000 1.04597 D4 -1.03955 -0.00000 0.00000 0.00002 0.00002 -1.03953 D5 1.09108 0.00000 0.00000 0.00004 0.00004 1.09112 D6 3.13365 -0.00000 0.00000 0.00004 0.00004 3.13368 D7 1.05783 0.00000 0.00000 0.00007 0.00007 1.05790 D8 -3.09472 0.00000 0.00000 0.00009 0.00009 -3.09462 D9 -1.05215 0.00000 0.00000 0.00009 0.00009 -1.05207 D10 3.12728 0.00000 0.00000 0.00014 0.00014 3.12743 D11 -1.06957 0.00000 0.00000 0.00013 0.00013 -1.06944 D12 1.03100 0.00000 0.00000 0.00011 0.00011 1.03111 D13 1.04510 0.00000 0.00000 0.00013 0.00013 1.04522 D14 3.13143 -0.00000 0.00000 0.00011 0.00011 3.13154 D15 -1.05119 -0.00000 0.00000 0.00010 0.00010 -1.05109 D16 -1.04770 -0.00000 0.00000 0.00010 0.00010 -1.04760 D17 1.03864 -0.00000 0.00000 0.00008 0.00008 1.03872 D18 3.13921 -0.00000 0.00000 0.00007 0.00007 3.13927 D19 -3.12096 0.00001 0.00000 0.00026 0.00026 -3.12070 D20 -0.97325 -0.00001 0.00000 0.00018 0.00018 -0.97306 D21 1.12057 0.00000 0.00000 0.00025 0.00025 1.12083 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.959234D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5253 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4356 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0942 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0931 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0927 -DE/DX = 0.0 ! ! R11 R(7,8) 0.9635 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.4226 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.2846 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.6624 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.2652 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.55 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.5882 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7329 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.334 -DE/DX = 0.0 ! ! A9 A(1,2,9) 108.743 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1829 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.9213 -DE/DX = 0.0 ! ! A12 A(7,2,9) 108.8217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1012 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8634 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.4108 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.5521 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.2436 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5632 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.7742 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -179.1772 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -57.1007 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 59.9297 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -59.5621 -DE/DX = 0.0 ! ! D5 D(11,1,2,7) 62.5143 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 179.5447 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 60.6093 -DE/DX = 0.0 ! ! D8 D(12,1,2,7) -177.3143 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -60.2839 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.1801 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.2816 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 59.072 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 59.8795 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 179.4178 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.2286 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) -60.0285 -DE/DX = 0.0 ! ! D17 D(9,2,3,5) 59.5097 -DE/DX = 0.0 ! ! D18 D(9,2,3,6) 179.8633 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -178.8179 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -55.763 -DE/DX = 0.0 ! ! D21 D(9,2,7,8) 64.2042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.669895D+00 0.170270D+01 0.567961D+01 x 0.334436D+00 0.850051D+00 0.283546D+01 y -0.462508D+00 -0.117558D+01 -0.392131D+01 z 0.350711D+00 0.891419D+00 0.297345D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.440788D+02 0.653181D+01 0.726762D+01 aniso 0.558915D+01 0.828227D+00 0.921527D+00 xx 0.441204D+02 0.653797D+01 0.727447D+01 yx -0.157960D+01 -0.234073D+00 -0.260442D+00 yy 0.419617D+02 0.621809D+01 0.691855D+01 zx 0.125252D+01 0.185604D+00 0.206513D+00 zy 0.139754D+01 0.207094D+00 0.230423D+00 zz 0.461543D+02 0.683937D+01 0.760982D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05849988 0.04124086 -0.02762194 6 -1.41355533 2.02468344 1.54561215 6 0.33169916 3.33742367 3.42681163 1 -0.68778441 4.77210284 4.51206104 1 1.11755779 1.98066977 4.77173192 1 1.89127459 4.26174067 2.43831429 8 -2.47311264 3.79916999 -0.21164630 1 -3.32236068 5.11187764 0.72137616 1 -2.95946166 1.10860531 2.58713171 1 -1.36334562 -0.83139026 -1.36455643 1 1.48192538 0.90557083 -1.09711900 1 0.72751925 -1.43516696 1.18153169 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.669895D+00 0.170270D+01 0.567961D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.669895D+00 0.170270D+01 0.567961D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.440788D+02 0.653181D+01 0.726762D+01 aniso 0.558915D+01 0.828227D+00 0.921527D+00 xx 0.425573D+02 0.630635D+01 0.701676D+01 yx -0.170459D+01 -0.252594D+00 -0.281049D+00 yy 0.452969D+02 0.671231D+01 0.746845D+01 zx 0.142288D+01 0.210849D+00 0.234601D+00 zy 0.188077D+01 0.278701D+00 0.310097D+00 zz 0.443822D+02 0.657677D+01 0.731764D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H8O1\ESSELMAN\12-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H8O isopropanol\\0,1\C,-0.0282524536,0.0180837364,0.022 8698467\C,0.0250707198,0.0022677979,1.5413630195\C,1.4516801209,0.0012 318623,2.0810784654\H,1.4589142106,0.0043421087,3.1752342074\H,1.99238 34386,-0.8893857148,1.7503696781\H,1.9914755401,0.8851868992,1.7329117 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81,0.00000888,-0.00001132\\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 4 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 1.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 12 20:54:03 2025.