Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324163/Gau-3874.inp" -scrdir="/scratch/webmo-13362/324163/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3875. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Butanol ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 O 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.5 B12 1.05 B13 1.09 B14 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 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 -180. D10 65.67181 D11 60. D12 -60. 13 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(1,12) 1.5 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(12,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,10) 60.0 estimate D2E/DX2 ! ! D9 D(15,1,2,11) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 65.6718 estimate D2E/DX2 ! ! D11 D(14,1,12,13) -174.3282 estimate D2E/DX2 ! ! D12 D(15,1,12,13) -54.3282 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D15 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D16 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D18 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D19 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D20 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D21 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D24 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D25 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D27 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D29 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D30 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 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 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 8 0 -1.414214 0.000000 -0.500000 13 1 0 -1.880137 0.902043 -0.232168 14 1 0 0.513831 -0.889981 -0.363333 15 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 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 O 1.500000 2.482257 3.838524 4.997012 5.918071 13 H 2.098214 2.736636 4.140030 5.152746 6.112873 14 H 1.090000 2.163046 2.740870 4.162607 4.828941 15 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 O 5.117353 5.117353 4.124605 4.124605 2.716389 13 H 5.048655 5.357249 4.658002 4.299509 2.535213 14 H 4.691553 4.340783 2.514809 3.080996 3.059760 15 H 4.340783 4.691553 3.080996 2.514809 2.488748 11 12 13 14 15 11 H 0.000000 12 O 2.716389 0.000000 13 H 3.104595 1.050000 0.000000 14 H 2.488748 2.127933 2.993266 0.000000 15 H 3.059760 2.127933 2.397589 1.779963 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.286240 0.539245 0.004046 2 6 0 -0.025091 -0.342766 -0.052174 3 6 0 1.228184 0.546602 0.047460 4 6 0 2.489333 -0.335409 -0.008761 5 1 0 3.376391 0.294078 0.061759 6 1 0 2.477043 -1.040352 0.822506 7 1 0 2.507196 -0.884234 -0.950341 8 1 0 1.240474 1.251544 -0.783807 9 1 0 1.210322 1.095427 0.989039 10 1 0 -0.037381 -1.047708 0.779093 11 1 0 -0.007228 -0.891591 -0.993754 12 8 0 -2.506962 -0.327022 -0.093000 13 1 0 -2.570184 -0.939280 0.757673 14 1 0 -1.273950 1.244188 -0.827220 15 1 0 -1.304102 1.088070 0.945626 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4322300 1.9692594 1.8624046 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1910914794 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.83D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.649891953 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13778 -10.22767 -10.18211 -10.17817 -10.17334 Alpha occ. eigenvalues -- -0.96851 -0.79289 -0.71260 -0.62196 -0.58376 Alpha occ. eigenvalues -- -0.49105 -0.46094 -0.43203 -0.42515 -0.38456 Alpha occ. eigenvalues -- -0.37289 -0.35391 -0.33977 -0.33790 -0.30725 Alpha occ. eigenvalues -- -0.25265 Alpha virt. eigenvalues -- 0.05817 0.08799 0.12301 0.12868 0.14149 Alpha virt. eigenvalues -- 0.16282 0.18300 0.18830 0.19633 0.20200 Alpha virt. eigenvalues -- 0.20562 0.23779 0.25731 0.26707 0.49915 Alpha virt. eigenvalues -- 0.51907 0.54915 0.55264 0.57023 0.60582 Alpha virt. eigenvalues -- 0.63927 0.66321 0.68517 0.72129 0.78396 Alpha virt. eigenvalues -- 0.80491 0.80956 0.85444 0.87037 0.89947 Alpha virt. eigenvalues -- 0.91074 0.92490 0.93039 0.94937 0.97275 Alpha virt. eigenvalues -- 0.98436 1.00080 1.03154 1.06716 1.22195 Alpha virt. eigenvalues -- 1.34950 1.40680 1.41710 1.47153 1.52953 Alpha virt. eigenvalues -- 1.58096 1.68650 1.78855 1.80272 1.83611 Alpha virt. eigenvalues -- 1.86396 1.93133 1.95796 1.99264 2.02418 Alpha virt. eigenvalues -- 2.02877 2.09339 2.14418 2.24818 2.28905 Alpha virt. eigenvalues -- 2.29594 2.34317 2.39072 2.41791 2.45936 Alpha virt. eigenvalues -- 2.54243 2.61705 2.76762 2.86076 3.71006 Alpha virt. eigenvalues -- 4.14638 4.26283 4.36899 4.51864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822195 0.367969 -0.037128 0.003626 -0.000136 0.000044 2 C 0.367969 5.086164 0.333827 -0.042584 0.004226 -0.005401 3 C -0.037128 0.333827 5.014837 0.365593 -0.030292 -0.036268 4 C 0.003626 -0.042584 0.365593 5.062128 0.371150 0.380439 5 H -0.000136 0.004226 -0.030292 0.371150 0.576652 -0.029566 6 H 0.000044 -0.005401 -0.036268 0.380439 -0.029566 0.573281 7 H 0.000039 -0.004833 -0.036278 0.380740 -0.029430 -0.030875 8 H -0.004165 -0.040006 0.380091 -0.037682 -0.002538 0.005265 9 H -0.003729 -0.040712 0.378470 -0.038001 -0.002557 -0.004505 10 H -0.036320 0.369620 -0.036568 -0.004096 0.000012 0.005227 11 H -0.033850 0.371467 -0.034906 -0.003805 0.000010 -0.000401 12 O 0.232769 -0.041459 0.003267 -0.000055 0.000000 -0.000001 13 H -0.021519 -0.004008 -0.000076 -0.000001 0.000000 -0.000001 14 H 0.377228 -0.040904 -0.001631 -0.000153 0.000007 0.000006 15 H 0.362722 -0.052172 0.000862 -0.000106 0.000009 0.000005 7 8 9 10 11 12 1 C 0.000039 -0.004165 -0.003729 -0.036320 -0.033850 0.232769 2 C -0.004833 -0.040006 -0.040712 0.369620 0.371467 -0.041459 3 C -0.036278 0.380091 0.378470 -0.036568 -0.034906 0.003267 4 C 0.380740 -0.037682 -0.038001 -0.004096 -0.003805 -0.000055 5 H -0.029430 -0.002538 -0.002557 0.000012 0.000010 0.000000 6 H -0.030875 0.005265 -0.004505 0.005227 -0.000401 -0.000001 7 H 0.569641 -0.004501 0.005297 -0.000424 0.005131 -0.000001 8 H -0.004501 0.599109 -0.037048 0.005820 -0.005268 0.000001 9 H 0.005297 -0.037048 0.603935 -0.005362 0.005698 -0.000005 10 H -0.000424 0.005820 -0.005362 0.612855 -0.037324 -0.000657 11 H 0.005131 -0.005268 0.005698 -0.037324 0.582769 0.003511 12 O -0.000001 0.000001 -0.000005 -0.000657 0.003511 8.269742 13 H 0.000001 0.000012 0.000003 0.005166 -0.000642 0.217220 14 H 0.000004 0.005238 -0.000528 0.005631 -0.006479 -0.027300 15 H 0.000005 -0.000542 0.005692 -0.006857 0.006233 -0.029490 13 14 15 1 C -0.021519 0.377228 0.362722 2 C -0.004008 -0.040904 -0.052172 3 C -0.000076 -0.001631 0.000862 4 C -0.000001 -0.000153 -0.000106 5 H 0.000000 0.000007 0.000009 6 H -0.000001 0.000006 0.000005 7 H 0.000001 0.000004 0.000005 8 H 0.000012 0.005238 -0.000542 9 H 0.000003 -0.000528 0.005692 10 H 0.005166 0.005631 -0.006857 11 H -0.000642 -0.006479 0.006233 12 O 0.217220 -0.027300 -0.029490 13 H 0.437157 0.005267 -0.006241 14 H 0.005267 0.575843 -0.044334 15 H -0.006241 -0.044334 0.635888 Mulliken charges: 1 1 C -0.029746 2 C -0.261193 3 C -0.263801 4 C -0.437194 5 H 0.142451 6 H 0.142751 7 H 0.145485 8 H 0.136214 9 H 0.133352 10 H 0.123275 11 H 0.147855 12 O -0.627542 13 H 0.367663 14 H 0.152104 15 H 0.128325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250683 2 C 0.009937 3 C 0.005765 4 C -0.006506 12 O -0.259879 Electronic spatial extent (au): = 669.4981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3521 Y= 0.0068 Z= 1.2573 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9385 YY= -31.8916 ZZ= -31.2977 XY= 1.0644 XZ= -3.7498 YZ= -1.7274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8959 YY= 2.1510 ZZ= 2.7449 XY= 1.0644 XZ= -3.7498 YZ= -1.7274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0751 YYY= -2.2289 ZZZ= 0.6350 XYY= -6.8486 XXY= -2.8516 XXZ= 9.9399 XZZ= -5.7472 YZZ= -1.2207 YYZ= 1.0626 XYZ= 4.1148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.8100 YYYY= -107.1508 ZZZZ= -60.2331 XXXY= 23.3009 XXXZ= -26.4117 YYYX= 7.2896 YYYZ= -3.0777 ZZZX= -3.1502 ZZZY= -1.2604 XXYY= -124.9557 XXZZ= -118.8170 YYZZ= -24.9252 XXYZ= -10.4791 YYXZ= -3.3300 ZZXY= 2.2361 N-N= 1.831910914794D+02 E-N=-9.097218997771D+02 KE= 2.312896641261D+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 -0.046128830 0.013315521 0.013292574 2 6 0.019964024 -0.002455656 -0.018778101 3 6 -0.016863829 0.000709921 0.015953019 4 6 0.007025919 -0.000131078 -0.013287868 5 1 0.001874775 0.000022588 0.006161860 6 1 -0.001084216 0.001822429 0.004670947 7 1 -0.001082348 -0.001744685 0.004636360 8 1 0.004486242 -0.001794099 -0.003347987 9 1 0.004892033 0.001753787 -0.003344441 10 1 -0.004351939 0.002739768 0.002509490 11 1 -0.004836124 -0.001337430 0.001048819 12 8 0.005494799 0.035416523 0.013366649 13 1 0.033458313 -0.048138834 -0.011236184 14 1 -0.006861809 -0.002542414 -0.007182024 15 1 0.004012989 0.002363658 -0.004463112 ------------------------------------------------------------------- Cartesian Forces: Max 0.048138834 RMS 0.014455048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059071836 RMS 0.009573231 Search for a local minimum. Step number 1 out of a maximum of 79 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 0.00237 0.00369 0.03840 Eigenvalues --- 0.03840 0.04896 0.04896 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.07655 0.07655 0.10955 Eigenvalues --- 0.11701 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21948 0.22065 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-2.05824327D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05368179 RMS(Int)= 0.00129055 Iteration 2 RMS(Cart)= 0.00115970 RMS(Int)= 0.00049357 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00049357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00378 0.00000 -0.01237 -0.01237 2.89781 R2 2.83459 -0.03743 0.00000 -0.10870 -0.10870 2.72589 R3 2.05980 0.00123 0.00000 0.00334 0.00334 2.06314 R4 2.05980 0.00531 0.00000 0.01441 0.01441 2.07421 R5 2.91018 0.00311 0.00000 0.01017 0.01017 2.92035 R6 2.05980 0.00512 0.00000 0.01389 0.01389 2.07369 R7 2.05980 0.00372 0.00000 0.01010 0.01010 2.06990 R8 2.91018 0.00218 0.00000 0.00713 0.00713 2.91730 R9 2.05980 0.00469 0.00000 0.01272 0.01272 2.07253 R10 2.05980 0.00486 0.00000 0.01318 0.01318 2.07298 R11 2.05980 0.00382 0.00000 0.01037 0.01037 2.07017 R12 2.05980 0.00355 0.00000 0.00964 0.00964 2.06944 R13 2.05980 0.00348 0.00000 0.00944 0.00944 2.06925 R14 1.98421 -0.05907 0.00000 -0.14087 -0.14087 1.84335 A1 1.91063 0.01318 0.00000 0.05661 0.05585 1.96648 A2 1.91063 0.00353 0.00000 0.02308 0.02398 1.93461 A3 1.91063 -0.00061 0.00000 0.02414 0.02282 1.93345 A4 1.91063 -0.01297 0.00000 -0.09886 -0.09888 1.81175 A5 1.91063 -0.00250 0.00000 0.00809 0.00580 1.91644 A6 1.91063 -0.00062 0.00000 -0.01306 -0.01405 1.89658 A7 1.91063 0.01120 0.00000 0.05470 0.05444 1.96507 A8 1.91063 -0.00301 0.00000 -0.01087 -0.01129 1.89934 A9 1.91063 -0.00407 0.00000 -0.01793 -0.01854 1.89209 A10 1.91063 -0.00279 0.00000 -0.00518 -0.00525 1.90539 A11 1.91063 -0.00161 0.00000 0.00402 0.00405 1.91468 A12 1.91063 0.00027 0.00000 -0.02474 -0.02506 1.88558 A13 1.91063 0.01066 0.00000 0.05379 0.05342 1.96405 A14 1.91063 -0.00276 0.00000 -0.00741 -0.00771 1.90293 A15 1.91063 -0.00243 0.00000 -0.00397 -0.00433 1.90630 A16 1.91063 -0.00252 0.00000 -0.00561 -0.00586 1.90477 A17 1.91063 -0.00261 0.00000 -0.00520 -0.00558 1.90506 A18 1.91063 -0.00033 0.00000 -0.03159 -0.03180 1.87883 A19 1.91063 0.00611 0.00000 0.03496 0.03456 1.94520 A20 1.91063 0.00343 0.00000 0.01843 0.01817 1.92880 A21 1.91063 0.00340 0.00000 0.01829 0.01803 1.92867 A22 1.91063 -0.00458 0.00000 -0.02429 -0.02467 1.88597 A23 1.91063 -0.00455 0.00000 -0.02404 -0.02442 1.88622 A24 1.91063 -0.00381 0.00000 -0.02334 -0.02345 1.88719 A25 1.91063 -0.01705 0.00000 -0.09444 -0.09444 1.81619 D1 3.14159 -0.00327 0.00000 -0.04639 -0.04689 3.09470 D2 -1.04720 -0.00167 0.00000 -0.02590 -0.02644 -1.07363 D3 1.04720 -0.00567 0.00000 -0.07383 -0.07406 0.97314 D4 1.04720 0.00238 0.00000 0.02589 0.02580 1.07300 D5 3.14159 0.00398 0.00000 0.04639 0.04626 -3.09533 D6 -1.04720 -0.00002 0.00000 -0.00155 -0.00136 -1.04856 D7 -1.04720 0.00136 0.00000 0.01297 0.01332 -1.03387 D8 1.04720 0.00296 0.00000 0.03347 0.03378 1.08098 D9 3.14159 -0.00104 0.00000 -0.01447 -0.01384 3.12775 D10 1.14619 0.00043 0.00000 0.02157 0.02260 1.16879 D11 -3.04260 0.00488 0.00000 0.02395 0.02232 -3.02028 D12 -0.94821 -0.00536 0.00000 -0.04763 -0.04704 -0.99524 D13 3.14159 0.00021 0.00000 0.00165 0.00159 -3.14001 D14 -1.04720 0.00196 0.00000 0.02317 0.02308 -1.02412 D15 1.04720 -0.00162 0.00000 -0.02249 -0.02262 1.02458 D16 1.04720 -0.00125 0.00000 -0.01536 -0.01542 1.03178 D17 3.14159 0.00050 0.00000 0.00616 0.00607 -3.13552 D18 -1.04720 -0.00308 0.00000 -0.03950 -0.03962 -1.08682 D19 -1.04720 0.00110 0.00000 0.01565 0.01586 -1.03134 D20 1.04720 0.00286 0.00000 0.03717 0.03735 1.08455 D21 3.14159 -0.00073 0.00000 -0.00849 -0.00834 3.13325 D22 3.14159 -0.00010 0.00000 -0.00130 -0.00130 3.14029 D23 -1.04720 0.00012 0.00000 0.00164 0.00171 -1.04549 D24 1.04720 -0.00035 0.00000 -0.00446 -0.00454 1.04266 D25 1.04720 -0.00171 0.00000 -0.02172 -0.02174 1.02546 D26 3.14159 -0.00148 0.00000 -0.01878 -0.01873 3.12286 D27 -1.04720 -0.00196 0.00000 -0.02488 -0.02498 -1.07217 D28 -1.04720 0.00184 0.00000 0.02359 0.02361 -1.02359 D29 1.04720 0.00207 0.00000 0.02653 0.02662 1.07382 D30 3.14159 0.00159 0.00000 0.02043 0.02038 -3.12122 Item Value Threshold Converged? Maximum Force 0.059072 0.000450 NO RMS Force 0.009573 0.000300 NO Maximum Displacement 0.183078 0.001800 NO RMS Displacement 0.053359 0.001200 NO Predicted change in Energy=-1.124512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047743 0.026074 -0.011027 2 6 0 -0.005275 0.016357 1.521807 3 6 0 1.437414 0.006308 2.075658 4 6 0 1.478581 -0.005730 3.618833 5 1 0 2.508485 -0.014059 3.992084 6 1 0 0.978212 0.880578 4.022974 7 1 0 0.968608 -0.892602 4.009224 8 1 0 1.960376 -0.879441 1.695151 9 1 0 1.971491 0.891266 1.708290 10 1 0 -0.528805 0.905147 1.896170 11 1 0 -0.543439 -0.869020 1.877150 12 8 0 -1.392462 -0.026933 -0.530327 13 1 0 -1.783257 0.826129 -0.263714 14 1 0 0.424387 -0.870064 -0.418441 15 1 0 0.470218 0.908033 -0.409334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533453 0.000000 3 C 2.561316 1.545382 0.000000 4 C 3.937837 2.569014 1.543771 0.000000 5 H 4.749822 3.524512 2.195517 1.095486 0.000000 6 H 4.249227 2.823112 2.183405 1.095099 1.772870 7 H 4.247276 2.821683 2.183231 1.094998 1.772951 8 H 2.786314 2.167091 1.096733 2.167037 2.514996 9 H 2.789609 2.169758 1.096972 2.167426 2.514695 10 H 2.154435 1.097351 2.169365 2.797653 3.803015 11 H 2.147585 1.095345 2.174715 2.804869 3.810268 12 O 1.442481 2.477380 3.847137 5.045677 5.972416 13 H 1.927679 2.646702 4.064171 5.138652 6.102195 14 H 1.091767 2.175985 2.831039 4.261218 4.952670 15 H 1.097626 2.179561 2.814918 4.251810 4.937334 6 7 8 9 10 6 H 0.000000 7 H 1.773260 0.000000 8 H 3.079135 2.517679 0.000000 9 H 2.518826 3.079328 1.770790 0.000000 10 H 2.606722 3.152641 3.069394 2.507383 0.000000 11 H 3.159284 2.613920 2.510442 3.074410 1.774329 12 O 5.213082 5.189562 4.113519 4.143751 2.739080 13 H 5.099448 5.365146 4.556413 4.241600 2.498998 14 H 4.806000 4.461043 2.612780 3.165248 3.068773 15 H 4.461409 4.797326 3.137593 2.595849 2.512648 11 12 13 14 15 11 H 0.000000 12 O 2.688103 0.000000 13 H 2.998996 0.975457 0.000000 14 H 2.491270 2.006073 2.788315 0.000000 15 H 3.068131 2.087673 2.259660 1.778710 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.324212 0.493244 0.014022 2 6 0 -0.037470 -0.339968 -0.025108 3 6 0 1.236751 0.532696 0.029885 4 6 0 2.531303 -0.307318 -0.011844 5 1 0 3.422727 0.328263 0.026717 6 1 0 2.568940 -0.996759 0.838153 7 1 0 2.575308 -0.898671 -0.932380 8 1 0 1.231382 1.227284 -0.818845 9 1 0 1.225399 1.130921 0.949312 10 1 0 -0.037523 -1.031711 0.826756 11 1 0 -0.038334 -0.934716 -0.944920 12 8 0 -2.513608 -0.314971 -0.099445 13 1 0 -2.526694 -0.834556 0.726010 14 1 0 -1.380425 1.161870 -0.847218 15 1 0 -1.370144 1.095921 0.930240 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4321827 1.9257924 1.8324948 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.4800662473 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.90D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013176 -0.000863 -0.002946 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.660805490 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0097 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 -0.011948561 -0.004947196 -0.001744330 2 6 0.009316069 -0.000801098 -0.004137196 3 6 -0.006769061 0.000248815 0.006171281 4 6 -0.000092677 0.000076347 -0.007308439 5 1 0.000050344 0.000012016 -0.000033036 6 1 -0.000366343 0.000317226 0.001346903 7 1 -0.000369181 -0.000285814 0.001278956 8 1 0.001551464 0.000404870 -0.001304855 9 1 0.001719437 -0.000414835 -0.001302978 10 1 -0.002050666 0.000457974 0.001681942 11 1 -0.002096367 0.000329800 0.000870967 12 8 0.006389974 0.009861441 0.007456446 13 1 -0.003134990 -0.005465923 -0.003020416 14 1 0.004347695 -0.000427809 0.000441614 15 1 0.003452863 0.000634187 -0.000396860 ------------------------------------------------------------------- Cartesian Forces: Max 0.011948561 RMS 0.003977738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010015286 RMS 0.001906160 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.12D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0820D-01 Trust test= 9.71D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.03483 Eigenvalues --- 0.03493 0.04652 0.04738 0.04781 0.05417 Eigenvalues --- 0.05520 0.05589 0.08204 0.08212 0.11789 Eigenvalues --- 0.12116 0.12129 0.13886 0.15741 0.16000 Eigenvalues --- 0.16000 0.17609 0.21942 0.21960 0.23042 Eigenvalues --- 0.27772 0.28519 0.28591 0.31571 0.34502 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34872 0.39036 RFO step: Lambda=-1.59658838D-03 EMin= 2.36823014D-03 Quartic linear search produced a step of 0.00437. Iteration 1 RMS(Cart)= 0.01997968 RMS(Int)= 0.00092427 Iteration 2 RMS(Cart)= 0.00084099 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 -0.00272 -0.00005 -0.01041 -0.01046 2.88735 R2 2.72589 -0.00479 -0.00047 -0.02267 -0.02315 2.70275 R3 2.06314 0.00206 0.00001 0.00617 0.00618 2.06932 R4 2.07421 0.00229 0.00006 0.00761 0.00767 2.08188 R5 2.92035 -0.00440 0.00004 -0.01468 -0.01463 2.90571 R6 2.07369 0.00192 0.00006 0.00653 0.00659 2.08028 R7 2.06990 0.00105 0.00004 0.00374 0.00379 2.07369 R8 2.91730 -0.00474 0.00003 -0.01607 -0.01604 2.90127 R9 2.07253 0.00086 0.00006 0.00340 0.00346 2.07599 R10 2.07298 0.00094 0.00006 0.00366 0.00372 2.07670 R11 2.07017 0.00004 0.00005 0.00086 0.00090 2.07107 R12 2.06944 0.00092 0.00004 0.00334 0.00338 2.07282 R13 2.06925 0.00086 0.00004 0.00316 0.00320 2.07244 R14 1.84335 -0.00435 -0.00062 -0.02117 -0.02178 1.82156 A1 1.96648 -0.00158 0.00024 0.00287 0.00312 1.96961 A2 1.93461 -0.00116 0.00010 -0.00922 -0.00929 1.92532 A3 1.93345 -0.00056 0.00010 -0.01019 -0.01023 1.92322 A4 1.81175 0.00284 -0.00043 0.02451 0.02408 1.83584 A5 1.91644 0.00171 0.00003 0.01596 0.01600 1.93243 A6 1.89658 -0.00104 -0.00006 -0.02285 -0.02326 1.87332 A7 1.96507 0.00028 0.00024 0.00974 0.00991 1.97498 A8 1.89934 0.00034 -0.00005 0.00324 0.00314 1.90249 A9 1.89209 -0.00018 -0.00008 -0.00077 -0.00094 1.89116 A10 1.90539 -0.00005 -0.00002 0.00091 0.00085 1.90624 A11 1.91468 0.00056 0.00002 0.00732 0.00731 1.92199 A12 1.88558 -0.00100 -0.00011 -0.02188 -0.02198 1.86360 A13 1.96405 -0.00020 0.00023 0.00729 0.00746 1.97151 A14 1.90293 0.00017 -0.00003 0.00156 0.00148 1.90441 A15 1.90630 0.00030 -0.00002 0.00332 0.00325 1.90955 A16 1.90477 0.00043 -0.00003 0.00438 0.00432 1.90909 A17 1.90506 0.00033 -0.00002 0.00399 0.00392 1.90898 A18 1.87883 -0.00107 -0.00014 -0.02194 -0.02206 1.85677 A19 1.94520 -0.00058 0.00015 -0.00178 -0.00163 1.94357 A20 1.92880 0.00136 0.00008 0.01002 0.01007 1.93887 A21 1.92867 0.00127 0.00008 0.00944 0.00949 1.93815 A22 1.88597 -0.00048 -0.00011 -0.00530 -0.00540 1.88056 A23 1.88622 -0.00044 -0.00011 -0.00510 -0.00521 1.88101 A24 1.88719 -0.00123 -0.00010 -0.00812 -0.00828 1.87891 A25 1.81619 0.01002 -0.00041 0.05547 0.05506 1.87125 D1 3.09470 0.00050 -0.00020 0.00089 0.00067 3.09537 D2 -1.07363 0.00086 -0.00012 0.01061 0.01050 -1.06313 D3 0.97314 -0.00025 -0.00032 -0.01410 -0.01443 0.95872 D4 1.07300 -0.00131 0.00011 -0.02559 -0.02539 1.04761 D5 -3.09533 -0.00095 0.00020 -0.01586 -0.01556 -3.11089 D6 -1.04856 -0.00207 -0.00001 -0.04058 -0.04049 -1.08905 D7 -1.03387 0.00115 0.00006 0.01619 0.01615 -1.01773 D8 1.08098 0.00151 0.00015 0.02592 0.02598 1.10696 D9 3.12775 0.00040 -0.00006 0.00120 0.00105 3.12880 D10 1.16879 -0.00044 0.00010 -0.07581 -0.07573 1.09306 D11 -3.02028 -0.00089 0.00010 -0.07011 -0.07001 -3.09028 D12 -0.99524 0.00015 -0.00021 -0.07654 -0.07672 -1.07197 D13 -3.14001 0.00005 0.00001 -0.00445 -0.00445 3.13873 D14 -1.02412 0.00058 0.00010 0.00695 0.00703 -1.01709 D15 1.02458 -0.00045 -0.00010 -0.01665 -0.01678 1.00780 D16 1.03178 -0.00053 -0.00007 -0.01556 -0.01563 1.01615 D17 -3.13552 0.00000 0.00003 -0.00416 -0.00414 -3.13966 D18 -1.08682 -0.00102 -0.00017 -0.02776 -0.02795 -1.11477 D19 -1.03134 0.00039 0.00007 0.00616 0.00626 -1.02507 D20 1.08455 0.00092 0.00016 0.01756 0.01775 1.10230 D21 3.13325 -0.00011 -0.00004 -0.00604 -0.00606 3.12719 D22 3.14029 -0.00004 -0.00001 -0.00051 -0.00051 3.13978 D23 -1.04549 -0.00011 0.00001 -0.00163 -0.00164 -1.04713 D24 1.04266 0.00005 -0.00002 0.00077 0.00076 1.04343 D25 1.02546 -0.00041 -0.00009 -0.01030 -0.01041 1.01505 D26 3.12286 -0.00049 -0.00008 -0.01143 -0.01154 3.11132 D27 -1.07217 -0.00033 -0.00011 -0.00903 -0.00914 -1.08131 D28 -1.02359 0.00045 0.00010 0.01131 0.01143 -1.01216 D29 1.07382 0.00037 0.00012 0.01018 0.01029 1.08411 D30 -3.12122 0.00053 0.00009 0.01258 0.01270 -3.10852 Item Value Threshold Converged? Maximum Force 0.010015 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.081441 0.001800 NO RMS Displacement 0.019971 0.001200 NO Predicted change in Energy=-8.226316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045032 0.032005 -0.013475 2 6 0 0.000602 0.020656 1.513720 3 6 0 1.431705 0.002583 2.075813 4 6 0 1.472279 -0.004718 3.610543 5 1 0 2.503084 -0.019438 3.982515 6 1 0 0.980789 0.885119 4.022598 7 1 0 0.958183 -0.885449 4.013963 8 1 0 1.957400 -0.882814 1.692980 9 1 0 1.982463 0.876429 1.700677 10 1 0 -0.527196 0.908403 1.894738 11 1 0 -0.555841 -0.855655 1.869562 12 8 0 -1.378151 -0.012111 -0.529624 13 1 0 -1.826353 0.787262 -0.230830 14 1 0 0.447724 -0.859604 -0.415137 15 1 0 0.495137 0.909373 -0.403544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527918 0.000000 3 C 2.558660 1.537638 0.000000 4 C 3.929006 2.561864 1.535284 0.000000 5 H 4.739565 3.515533 2.187202 1.095964 0.000000 6 H 4.250881 2.828874 2.184529 1.096887 1.771217 7 H 4.250696 2.826518 2.183862 1.096690 1.771351 8 H 2.785430 2.162742 1.098564 2.164127 2.507022 9 H 2.786055 2.166811 1.098940 2.164324 2.506075 10 H 2.154491 1.100836 2.165777 2.788490 3.795036 11 H 2.143524 1.097348 2.174730 2.805063 3.810623 12 O 1.430232 2.465216 3.831946 5.026529 5.951759 13 H 1.946988 2.639868 4.068325 5.124876 6.094840 14 H 1.095038 2.166856 2.813613 4.241067 4.926432 15 H 1.101686 2.170318 2.801185 4.231225 4.912439 6 7 8 9 10 6 H 0.000000 7 H 1.770733 0.000000 8 H 3.083257 2.526936 0.000000 9 H 2.528782 3.082962 1.759439 0.000000 10 H 2.608131 3.148868 3.069590 2.517353 0.000000 11 H 3.166558 2.625188 2.519583 3.077600 1.764470 12 O 5.205030 5.183181 4.101707 4.130069 2.729286 13 H 5.097183 5.345079 4.561468 4.271504 2.494098 14 H 4.798094 4.458494 2.593033 3.137818 3.067872 15 H 4.452771 4.790633 3.121788 2.577007 2.515405 11 12 13 14 15 11 H 0.000000 12 O 2.672799 0.000000 13 H 2.953815 0.963930 0.000000 14 H 2.495398 2.016227 2.813817 0.000000 15 H 3.063803 2.091467 2.331107 1.769650 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.324764 0.492138 0.016843 2 6 0 -0.039729 -0.333326 -0.025914 3 6 0 1.233636 0.526885 0.028027 4 6 0 2.521960 -0.307252 -0.011157 5 1 0 3.412053 0.331056 0.026733 6 1 0 2.570213 -0.999090 0.838662 7 1 0 2.576916 -0.904186 -0.929513 8 1 0 1.228759 1.230056 -0.815993 9 1 0 1.222843 1.138397 0.941047 10 1 0 -0.037573 -1.037345 0.820368 11 1 0 -0.048022 -0.938452 -0.941297 12 8 0 -2.503880 -0.309655 -0.094401 13 1 0 -2.523148 -0.896290 0.670222 14 1 0 -1.363707 1.179250 -0.834902 15 1 0 -1.353911 1.103172 0.933085 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5113022 1.9387486 1.8430153 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.9959432811 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002285 -0.000029 0.000106 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.661648610 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0096 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 -0.004423524 -0.000030732 -0.001495480 2 6 0.002498495 -0.000077225 0.000311948 3 6 -0.001982302 -0.000011825 0.001469814 4 6 0.000027267 -0.000021057 -0.001609132 5 1 -0.000074897 0.000005770 -0.000054564 6 1 -0.000005102 -0.000093750 0.000087870 7 1 -0.000011908 0.000112716 0.000111348 8 1 0.000382627 0.000045475 -0.000166900 9 1 0.000249219 -0.000125494 -0.000261287 10 1 -0.000423008 0.000023669 0.000313252 11 1 -0.000404422 0.000005397 0.000447168 12 8 0.005662221 -0.004827785 -0.000754713 13 1 -0.002741903 0.004723373 0.001855100 14 1 0.000341598 -0.000033232 -0.000032448 15 1 0.000905639 0.000304698 -0.000221976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662221 RMS 0.001687430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765659 RMS 0.000847935 Search for a local minimum. Step number 3 out of a maximum of 79 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= -8.43D-04 DEPred=-8.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2627D-01 Trust test= 1.02D+00 RLast= 1.75D-01 DXMaxT set to 5.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00375 0.03392 Eigenvalues --- 0.03395 0.04308 0.04627 0.04735 0.05387 Eigenvalues --- 0.05426 0.05569 0.08331 0.08352 0.11715 Eigenvalues --- 0.12216 0.12236 0.13881 0.15525 0.16000 Eigenvalues --- 0.16006 0.17545 0.21907 0.21919 0.23059 Eigenvalues --- 0.25605 0.28519 0.28686 0.31307 0.34662 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34827 0.34924 0.46457 RFO step: Lambda=-1.57704606D-04 EMin= 2.36794325D-03 Quartic linear search produced a step of 0.06136. Iteration 1 RMS(Cart)= 0.00611773 RMS(Int)= 0.00006900 Iteration 2 RMS(Cart)= 0.00005866 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88735 0.00065 -0.00064 0.00212 0.00148 2.88882 R2 2.70275 -0.00311 -0.00142 -0.01143 -0.01285 2.68989 R3 2.06932 0.00019 0.00038 0.00069 0.00107 2.07039 R4 2.08188 0.00077 0.00047 0.00255 0.00302 2.08490 R5 2.90571 -0.00147 -0.00090 -0.00546 -0.00636 2.89936 R6 2.08028 0.00033 0.00040 0.00121 0.00162 2.08190 R7 2.07369 0.00035 0.00023 0.00119 0.00143 2.07511 R8 2.90127 -0.00147 -0.00098 -0.00551 -0.00649 2.89478 R9 2.07599 0.00020 0.00021 0.00078 0.00099 2.07698 R10 2.07670 0.00012 0.00023 0.00053 0.00076 2.07746 R11 2.07107 -0.00009 0.00006 -0.00015 -0.00009 2.07098 R12 2.07282 -0.00004 0.00021 0.00001 0.00022 2.07304 R13 2.07244 -0.00004 0.00020 0.00001 0.00021 2.07265 R14 1.82156 0.00577 -0.00134 0.01336 0.01202 1.83358 A1 1.96961 0.00017 0.00019 0.00259 0.00277 1.97238 A2 1.92532 -0.00012 -0.00057 -0.00240 -0.00298 1.92233 A3 1.92322 -0.00018 -0.00063 -0.00039 -0.00105 1.92217 A4 1.83584 0.00000 0.00148 -0.00094 0.00054 1.83638 A5 1.93243 0.00029 0.00098 0.00552 0.00650 1.93893 A6 1.87332 -0.00017 -0.00143 -0.00485 -0.00631 1.86702 A7 1.97498 -0.00003 0.00061 0.00174 0.00233 1.97731 A8 1.90249 0.00004 0.00019 0.00056 0.00075 1.90324 A9 1.89116 0.00019 -0.00006 0.00222 0.00215 1.89331 A10 1.90624 0.00007 0.00005 0.00048 0.00052 1.90676 A11 1.92199 -0.00003 0.00045 0.00028 0.00072 1.92271 A12 1.86360 -0.00024 -0.00135 -0.00572 -0.00706 1.85653 A13 1.97151 0.00003 0.00046 0.00182 0.00227 1.97378 A14 1.90441 0.00011 0.00009 0.00151 0.00160 1.90600 A15 1.90955 -0.00003 0.00020 -0.00008 0.00012 1.90967 A16 1.90909 -0.00002 0.00027 0.00041 0.00067 1.90976 A17 1.90898 0.00008 0.00024 0.00087 0.00111 1.91009 A18 1.85677 -0.00019 -0.00135 -0.00496 -0.00631 1.85046 A19 1.94357 -0.00009 -0.00010 -0.00016 -0.00026 1.94331 A20 1.93887 0.00014 0.00062 0.00117 0.00179 1.94066 A21 1.93815 0.00017 0.00058 0.00142 0.00199 1.94015 A22 1.88056 -0.00003 -0.00033 -0.00055 -0.00089 1.87968 A23 1.88101 -0.00003 -0.00032 -0.00047 -0.00079 1.88022 A24 1.87891 -0.00016 -0.00051 -0.00154 -0.00206 1.87685 A25 1.87125 0.00007 0.00338 0.00014 0.00352 1.87478 D1 3.09537 -0.00013 0.00004 -0.00666 -0.00661 3.08876 D2 -1.06313 -0.00003 0.00064 -0.00449 -0.00384 -1.06697 D3 0.95872 -0.00020 -0.00089 -0.00976 -0.01065 0.94807 D4 1.04761 -0.00016 -0.00156 -0.00551 -0.00706 1.04055 D5 -3.11089 -0.00006 -0.00095 -0.00335 -0.00429 -3.11518 D6 -1.08905 -0.00023 -0.00248 -0.00862 -0.01109 -1.10014 D7 -1.01773 0.00024 0.00099 0.00218 0.00316 -1.01457 D8 1.10696 0.00034 0.00159 0.00435 0.00593 1.11289 D9 3.12880 0.00017 0.00006 -0.00093 -0.00087 3.12793 D10 1.09306 -0.00001 -0.00465 -0.01415 -0.01878 1.07427 D11 -3.09028 -0.00006 -0.00430 -0.01623 -0.02052 -3.11081 D12 -1.07197 -0.00012 -0.00471 -0.01977 -0.02449 -1.09646 D13 3.13873 -0.00004 -0.00027 -0.00470 -0.00497 3.13376 D14 -1.01709 0.00004 0.00043 -0.00186 -0.00143 -1.01852 D15 1.00780 -0.00014 -0.00103 -0.00700 -0.00803 0.99977 D16 1.01615 -0.00012 -0.00096 -0.00692 -0.00788 1.00827 D17 -3.13966 -0.00004 -0.00025 -0.00409 -0.00434 3.13918 D18 -1.11477 -0.00022 -0.00172 -0.00922 -0.01094 -1.12571 D19 -1.02507 0.00016 0.00038 -0.00043 -0.00005 -1.02512 D20 1.10230 0.00023 0.00109 0.00240 0.00349 1.10579 D21 3.12719 0.00005 -0.00037 -0.00274 -0.00311 3.12408 D22 3.13978 0.00004 -0.00003 0.00096 0.00093 3.14071 D23 -1.04713 0.00004 -0.00010 0.00095 0.00084 -1.04629 D24 1.04343 0.00003 0.00005 0.00072 0.00077 1.04419 D25 1.01505 -0.00011 -0.00064 -0.00250 -0.00314 1.01191 D26 3.11132 -0.00011 -0.00071 -0.00252 -0.00323 3.10809 D27 -1.08131 -0.00012 -0.00056 -0.00274 -0.00330 -1.08461 D28 -1.01216 0.00008 0.00070 0.00273 0.00344 -1.00872 D29 1.08411 0.00008 0.00063 0.00272 0.00335 1.08746 D30 -3.10852 0.00007 0.00078 0.00249 0.00327 -3.10525 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.025319 0.001800 NO RMS Displacement 0.006136 0.001200 NO Predicted change in Energy=-8.168274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044697 0.035934 -0.015056 2 6 0 0.001872 0.021148 1.512862 3 6 0 1.428848 -0.000122 2.076144 4 6 0 1.470248 -0.003836 3.607429 5 1 0 2.501294 -0.020029 3.978527 6 1 0 0.981471 0.887626 4.019509 7 1 0 0.954645 -0.881750 4.015342 8 1 0 1.955171 -0.886168 1.694169 9 1 0 1.984317 0.869605 1.697216 10 1 0 -0.527177 0.907742 1.897288 11 1 0 -0.558994 -0.852872 1.869721 12 8 0 -1.370091 -0.013567 -0.531808 13 1 0 -1.834151 0.778442 -0.217432 14 1 0 0.453791 -0.853364 -0.416309 15 1 0 0.500247 0.913254 -0.403103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528699 0.000000 3 C 2.558467 1.534275 0.000000 4 C 3.926709 2.558117 1.531849 0.000000 5 H 4.736445 3.511170 2.183941 1.095916 0.000000 6 H 4.249249 2.827309 2.182867 1.097004 1.770700 7 H 4.252639 2.825846 2.182344 1.096801 1.770888 8 H 2.787687 2.161359 1.099090 2.161995 2.503346 9 H 2.782765 2.164244 1.099343 2.162424 2.502618 10 H 2.156362 1.101692 2.163848 2.783032 3.789980 11 H 2.146360 1.098103 2.172857 2.803269 3.808681 12 O 1.423430 2.462552 3.825658 5.020051 5.943971 13 H 1.947927 2.634083 4.063719 5.114741 6.086026 14 H 1.095602 2.165803 2.809107 4.236196 4.919482 15 H 1.103284 2.171440 2.800575 4.226858 4.906515 6 7 8 9 10 6 H 0.000000 7 H 1.769584 0.000000 8 H 3.082473 2.527630 0.000000 9 H 2.529638 3.082398 1.756018 0.000000 10 H 2.603890 3.143920 3.069434 2.519739 0.000000 11 H 3.166063 2.625952 2.520506 3.076542 1.761117 12 O 5.201584 5.180223 4.095580 4.123178 2.731268 13 H 5.088351 5.333854 4.558959 4.272573 2.489365 14 H 4.794369 4.459955 2.590239 3.126998 3.068636 15 H 4.448790 4.790738 3.123023 2.572102 2.519411 11 12 13 14 15 11 H 0.000000 12 O 2.670141 0.000000 13 H 2.939969 0.970291 0.000000 14 H 2.500333 2.011255 2.817272 0.000000 15 H 3.067070 2.091346 2.345647 1.767277 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.326305 0.489998 0.020608 2 6 0 -0.039014 -0.333215 -0.025477 3 6 0 1.231922 0.524787 0.025075 4 6 0 2.518906 -0.305260 -0.010342 5 1 0 3.407600 0.334992 0.026162 6 1 0 2.569548 -0.994920 0.841258 7 1 0 2.577505 -0.906068 -0.926076 8 1 0 1.227243 1.228028 -0.819573 9 1 0 1.219875 1.142552 0.934348 10 1 0 -0.033859 -1.040117 0.819501 11 1 0 -0.048161 -0.942701 -0.938862 12 8 0 -2.500420 -0.306306 -0.095607 13 1 0 -2.514949 -0.914366 0.660379 14 1 0 -1.362561 1.181408 -0.828499 15 1 0 -1.351933 1.103780 0.937040 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5602907 1.9431187 1.8470715 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1678617541 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 -0.000025 -0.000177 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.661724632 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0096 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 -0.000242129 -0.000300166 -0.000368986 2 6 0.000264569 0.000109977 0.000484165 3 6 -0.000054920 0.000012257 -0.000169761 4 6 0.000079087 0.000006457 0.000193233 5 1 -0.000028811 -0.000007182 0.000025655 6 1 0.000022562 -0.000024614 -0.000039911 7 1 0.000011227 0.000036658 -0.000031282 8 1 -0.000031835 -0.000056924 0.000031383 9 1 -0.000010008 0.000048664 0.000013564 10 1 -0.000011269 0.000071776 -0.000076558 11 1 0.000016209 -0.000069722 -0.000084793 12 8 -0.000574177 0.000383754 -0.000139415 13 1 0.000275775 -0.000280821 -0.000080095 14 1 0.000194175 -0.000069704 0.000094619 15 1 0.000089545 0.000139590 0.000148182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574177 RMS 0.000180969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388823 RMS 0.000107841 Search for a local minimum. Step number 4 out of a maximum of 79 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= -7.60D-05 DEPred=-8.17D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 8.8508D-01 1.5905D-01 Trust test= 9.31D-01 RLast= 5.30D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00238 0.00374 0.03364 Eigenvalues --- 0.03369 0.04286 0.04657 0.04722 0.05380 Eigenvalues --- 0.05405 0.05487 0.08367 0.08394 0.11599 Eigenvalues --- 0.12243 0.12263 0.13903 0.15576 0.16000 Eigenvalues --- 0.16010 0.17707 0.21903 0.21918 0.23432 Eigenvalues --- 0.26183 0.28526 0.28670 0.31724 0.34651 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34983 0.47351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.74779221D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93746 0.06254 Iteration 1 RMS(Cart)= 0.00275098 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88882 0.00035 -0.00009 0.00130 0.00121 2.89003 R2 2.68989 0.00036 0.00080 -0.00004 0.00077 2.69066 R3 2.07039 0.00011 -0.00007 0.00036 0.00029 2.07068 R4 2.08490 0.00011 -0.00019 0.00052 0.00033 2.08524 R5 2.89936 0.00000 0.00040 -0.00049 -0.00009 2.89927 R6 2.08190 0.00003 -0.00010 0.00022 0.00011 2.08201 R7 2.07511 0.00002 -0.00009 0.00017 0.00008 2.07520 R8 2.89478 0.00015 0.00041 -0.00001 0.00040 2.89518 R9 2.07698 0.00002 -0.00006 0.00013 0.00006 2.07704 R10 2.07746 0.00003 -0.00005 0.00015 0.00010 2.07756 R11 2.07098 -0.00002 0.00001 -0.00005 -0.00005 2.07093 R12 2.07304 -0.00005 -0.00001 -0.00011 -0.00013 2.07291 R13 2.07265 -0.00004 -0.00001 -0.00011 -0.00012 2.07253 R14 1.83358 -0.00039 -0.00075 0.00009 -0.00066 1.83292 A1 1.97238 0.00026 -0.00017 0.00148 0.00130 1.97368 A2 1.92233 -0.00015 0.00019 -0.00068 -0.00050 1.92183 A3 1.92217 -0.00028 0.00007 -0.00265 -0.00258 1.91959 A4 1.83638 0.00010 -0.00003 0.00221 0.00217 1.83855 A5 1.93893 -0.00002 -0.00041 0.00013 -0.00028 1.93866 A6 1.86702 0.00010 0.00039 -0.00037 0.00002 1.86704 A7 1.97731 0.00004 -0.00015 0.00020 0.00005 1.97736 A8 1.90324 -0.00006 -0.00005 -0.00053 -0.00058 1.90266 A9 1.89331 -0.00007 -0.00013 -0.00050 -0.00063 1.89268 A10 1.90676 0.00002 -0.00003 0.00031 0.00027 1.90703 A11 1.92271 0.00002 -0.00004 0.00028 0.00024 1.92295 A12 1.85653 0.00005 0.00044 0.00024 0.00068 1.85721 A13 1.97378 0.00009 -0.00014 0.00052 0.00038 1.97416 A14 1.90600 -0.00003 -0.00010 -0.00008 -0.00018 1.90583 A15 1.90967 -0.00003 -0.00001 -0.00011 -0.00012 1.90955 A16 1.90976 -0.00004 -0.00004 -0.00025 -0.00029 1.90947 A17 1.91009 -0.00004 -0.00007 -0.00011 -0.00018 1.90991 A18 1.85046 0.00004 0.00039 -0.00001 0.00039 1.85084 A19 1.94331 0.00006 0.00002 0.00041 0.00043 1.94374 A20 1.94066 -0.00003 -0.00011 -0.00008 -0.00019 1.94047 A21 1.94015 -0.00003 -0.00012 -0.00009 -0.00022 1.93993 A22 1.87968 -0.00001 0.00006 -0.00004 0.00002 1.87969 A23 1.88022 -0.00001 0.00005 -0.00008 -0.00003 1.88019 A24 1.87685 0.00002 0.00013 -0.00014 -0.00001 1.87684 A25 1.87478 -0.00019 -0.00022 -0.00103 -0.00125 1.87353 D1 3.08876 0.00009 0.00041 0.00604 0.00645 3.09521 D2 -1.06697 0.00010 0.00024 0.00618 0.00642 -1.06055 D3 0.94807 0.00009 0.00067 0.00591 0.00657 0.95464 D4 1.04055 -0.00010 0.00044 0.00278 0.00323 1.04378 D5 -3.11518 -0.00009 0.00027 0.00292 0.00319 -3.11199 D6 -1.10014 -0.00010 0.00069 0.00265 0.00335 -1.09679 D7 -1.01457 0.00004 -0.00020 0.00526 0.00507 -1.00950 D8 1.11289 0.00005 -0.00037 0.00540 0.00503 1.11792 D9 3.12793 0.00004 0.00005 0.00513 0.00519 3.13312 D10 1.07427 -0.00007 0.00117 -0.00279 -0.00161 1.07266 D11 -3.11081 -0.00005 0.00128 -0.00136 -0.00007 -3.11088 D12 -1.09646 0.00012 0.00153 -0.00050 0.00103 -1.09543 D13 3.13376 0.00000 0.00031 -0.00058 -0.00027 3.13349 D14 -1.01852 -0.00001 0.00009 -0.00060 -0.00051 -1.01903 D15 0.99977 0.00001 0.00050 -0.00071 -0.00021 0.99956 D16 1.00827 0.00004 0.00049 -0.00025 0.00024 1.00852 D17 3.13918 0.00003 0.00027 -0.00027 0.00000 3.13918 D18 -1.12571 0.00005 0.00068 -0.00038 0.00030 -1.12541 D19 -1.02512 -0.00004 0.00000 -0.00088 -0.00088 -1.02600 D20 1.10579 -0.00005 -0.00022 -0.00090 -0.00112 1.10467 D21 3.12408 -0.00003 0.00019 -0.00101 -0.00082 3.12326 D22 3.14071 -0.00001 -0.00006 -0.00053 -0.00059 3.14013 D23 -1.04629 0.00001 -0.00005 -0.00035 -0.00040 -1.04669 D24 1.04419 -0.00001 -0.00005 -0.00064 -0.00069 1.04350 D25 1.01191 0.00000 0.00020 -0.00060 -0.00041 1.01150 D26 3.10809 0.00001 0.00020 -0.00043 -0.00022 3.10787 D27 -1.08461 0.00000 0.00021 -0.00071 -0.00051 -1.08512 D28 -1.00872 -0.00001 -0.00021 -0.00039 -0.00061 -1.00933 D29 1.08746 0.00000 -0.00021 -0.00021 -0.00042 1.08703 D30 -3.10525 -0.00001 -0.00020 -0.00050 -0.00071 -3.10595 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.010364 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-2.420195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045748 0.033995 -0.015341 2 6 0 0.001328 0.019040 1.513198 3 6 0 1.428438 0.000425 2.076103 4 6 0 1.470816 -0.003092 3.607574 5 1 0 2.501933 -0.017966 3.978455 6 1 0 0.981017 0.887722 4.019660 7 1 0 0.956452 -0.881577 4.015652 8 1 0 1.956059 -0.884903 1.694158 9 1 0 1.982126 0.871243 1.696925 10 1 0 -0.529437 0.904800 1.897352 11 1 0 -0.557803 -0.856400 1.869433 12 8 0 -1.371244 -0.009495 -0.533490 13 1 0 -1.831283 0.783927 -0.217845 14 1 0 0.451633 -0.856217 -0.416367 15 1 0 0.502507 0.910541 -0.400968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529337 0.000000 3 C 2.559001 1.534226 0.000000 4 C 3.927703 2.558573 1.532061 0.000000 5 H 4.737487 3.511679 2.184416 1.095890 0.000000 6 H 4.250215 2.827853 2.182864 1.096936 1.770637 7 H 4.253420 2.825889 2.182327 1.096738 1.770796 8 H 2.788188 2.161211 1.099124 2.161992 2.503512 9 H 2.783004 2.164155 1.099395 2.162517 2.503253 10 H 2.156537 1.101752 2.164052 2.783908 3.791002 11 H 2.146480 1.098147 2.173019 2.804382 3.809584 12 O 1.423836 2.464487 3.827308 5.022524 5.946362 13 H 1.947189 2.634393 4.062247 5.114400 6.085124 14 H 1.095758 2.166119 2.810764 4.237766 4.921470 15 H 1.103461 2.170251 2.796702 4.223832 4.902977 6 7 8 9 10 6 H 0.000000 7 H 1.769474 0.000000 8 H 3.082348 2.527560 0.000000 9 H 2.529346 3.082350 1.756342 0.000000 10 H 2.604986 3.144234 3.069531 2.519771 0.000000 11 H 3.167555 2.626758 2.520126 3.076646 1.761650 12 O 5.202816 5.183955 4.098744 4.122564 2.730121 13 H 5.086871 5.335529 4.559025 4.268027 2.486659 14 H 4.795822 4.460750 2.591995 3.129302 3.068709 15 H 4.446509 4.787932 3.118652 2.567483 2.519368 11 12 13 14 15 11 H 0.000000 12 O 2.674504 0.000000 13 H 2.944343 0.969941 0.000000 14 H 2.498769 2.013339 2.818011 0.000000 15 H 3.066115 2.091643 2.344385 1.767558 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.326643 0.489662 0.018769 2 6 0 -0.038605 -0.333496 -0.028572 3 6 0 1.232110 0.524463 0.026587 4 6 0 2.519739 -0.304938 -0.009693 5 1 0 3.408316 0.335270 0.029566 6 1 0 2.569504 -0.996949 0.839961 7 1 0 2.579411 -0.903126 -0.926996 8 1 0 1.228491 1.230241 -0.815990 9 1 0 1.218610 1.139186 0.937962 10 1 0 -0.034946 -1.043136 0.814195 11 1 0 -0.047038 -0.939455 -0.944360 12 8 0 -2.502090 -0.306008 -0.093221 13 1 0 -2.513603 -0.912933 0.663281 14 1 0 -1.363010 1.181631 -0.830079 15 1 0 -1.348620 1.103191 0.935679 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5715349 1.9416259 1.8458507 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1334903721 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000682 0.000003 0.000012 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.661726433 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0096 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 0.000027332 0.000071353 -0.000164366 2 6 -0.000059174 -0.000034589 0.000191440 3 6 0.000019284 -0.000019655 -0.000139734 4 6 -0.000013204 0.000000535 0.000075718 5 1 -0.000006138 -0.000002234 -0.000020213 6 1 0.000004522 0.000008086 -0.000013288 7 1 -0.000004090 0.000006068 -0.000004071 8 1 -0.000011344 -0.000013444 0.000017648 9 1 -0.000009381 -0.000001901 0.000006532 10 1 0.000009845 0.000007878 -0.000047373 11 1 -0.000002898 0.000009585 0.000035204 12 8 0.000042809 -0.000012676 0.000051271 13 1 0.000045829 -0.000033818 -0.000012163 14 1 -0.000059413 -0.000004784 0.000023469 15 1 0.000016020 0.000019595 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191440 RMS 0.000051302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106154 RMS 0.000028706 Search for a local minimum. Step number 5 out of a maximum of 79 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= -1.80D-06 DEPred=-2.42D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.8508D-01 4.8840D-02 Trust test= 7.44D-01 RLast= 1.63D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00254 0.00374 0.03360 Eigenvalues --- 0.03369 0.04335 0.04714 0.04796 0.05377 Eigenvalues --- 0.05417 0.05734 0.08317 0.08373 0.10857 Eigenvalues --- 0.12244 0.12457 0.13933 0.15533 0.16000 Eigenvalues --- 0.16048 0.17720 0.21589 0.21920 0.24008 Eigenvalues --- 0.26901 0.27418 0.28616 0.31852 0.34642 Eigenvalues --- 0.34767 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34851 0.35635 0.46621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.26272527D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91256 0.07970 0.00774 Iteration 1 RMS(Cart)= 0.00072210 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89003 0.00010 -0.00012 0.00050 0.00039 2.89041 R2 2.69066 -0.00009 0.00003 -0.00018 -0.00015 2.69051 R3 2.07068 -0.00003 -0.00003 -0.00004 -0.00007 2.07061 R4 2.08524 0.00003 -0.00005 0.00014 0.00008 2.08532 R5 2.89927 -0.00004 0.00006 -0.00021 -0.00015 2.89912 R6 2.08201 -0.00002 -0.00002 -0.00002 -0.00004 2.08197 R7 2.07520 0.00001 -0.00002 0.00004 0.00002 2.07522 R8 2.89518 0.00004 0.00002 0.00013 0.00014 2.89532 R9 2.07704 0.00000 -0.00001 0.00000 -0.00001 2.07703 R10 2.07756 -0.00001 -0.00001 0.00000 -0.00001 2.07754 R11 2.07093 -0.00001 0.00000 -0.00004 -0.00004 2.07089 R12 2.07291 0.00000 0.00001 -0.00003 -0.00002 2.07289 R13 2.07253 0.00000 0.00001 -0.00003 -0.00002 2.07252 R14 1.83292 -0.00006 -0.00004 -0.00013 -0.00017 1.83276 A1 1.97368 -0.00003 -0.00014 0.00001 -0.00012 1.97356 A2 1.92183 0.00000 0.00007 -0.00025 -0.00018 1.92165 A3 1.91959 0.00000 0.00023 -0.00027 -0.00004 1.91955 A4 1.83855 -0.00002 -0.00019 -0.00001 -0.00020 1.83835 A5 1.93866 0.00003 -0.00003 0.00030 0.00027 1.93893 A6 1.86704 0.00002 0.00005 0.00024 0.00029 1.86732 A7 1.97736 -0.00011 -0.00002 -0.00049 -0.00052 1.97685 A8 1.90266 0.00000 0.00004 -0.00035 -0.00030 1.90235 A9 1.89268 0.00006 0.00004 0.00035 0.00038 1.89306 A10 1.90703 0.00006 -0.00003 0.00025 0.00022 1.90726 A11 1.92295 0.00001 -0.00003 0.00008 0.00005 1.92300 A12 1.85721 -0.00001 -0.00001 0.00020 0.00020 1.85741 A13 1.97416 -0.00002 -0.00005 -0.00007 -0.00012 1.97404 A14 1.90583 0.00001 0.00000 0.00006 0.00006 1.90589 A15 1.90955 0.00000 0.00001 -0.00004 -0.00004 1.90952 A16 1.90947 0.00000 0.00002 -0.00009 -0.00007 1.90941 A17 1.90991 0.00001 0.00001 -0.00003 -0.00002 1.90989 A18 1.85084 0.00001 0.00001 0.00020 0.00021 1.85106 A19 1.94374 -0.00002 -0.00004 -0.00009 -0.00013 1.94361 A20 1.94047 -0.00001 0.00000 -0.00005 -0.00005 1.94042 A21 1.93993 0.00000 0.00000 -0.00004 -0.00004 1.93989 A22 1.87969 0.00001 0.00001 0.00007 0.00008 1.87977 A23 1.88019 0.00001 0.00001 0.00005 0.00006 1.88025 A24 1.87684 0.00001 0.00002 0.00007 0.00009 1.87693 A25 1.87353 -0.00003 0.00008 -0.00028 -0.00020 1.87332 D1 3.09521 -0.00003 -0.00051 -0.00096 -0.00147 3.09374 D2 -1.06055 -0.00003 -0.00053 -0.00122 -0.00175 -1.06231 D3 0.95464 -0.00001 -0.00049 -0.00098 -0.00147 0.95317 D4 1.04378 0.00001 -0.00023 -0.00079 -0.00102 1.04276 D5 -3.11199 0.00001 -0.00025 -0.00105 -0.00130 -3.11329 D6 -1.09679 0.00003 -0.00021 -0.00081 -0.00102 -1.09781 D7 -1.00950 -0.00001 -0.00047 -0.00077 -0.00124 -1.01074 D8 1.11792 -0.00001 -0.00049 -0.00103 -0.00152 1.11640 D9 3.13312 0.00000 -0.00045 -0.00079 -0.00124 3.13188 D10 1.07266 0.00001 0.00029 -0.00030 -0.00002 1.07265 D11 -3.11088 -0.00002 0.00017 -0.00061 -0.00044 -3.11132 D12 -1.09543 0.00001 0.00010 -0.00018 -0.00008 -1.09551 D13 3.13349 -0.00001 0.00006 0.00018 0.00024 3.13373 D14 -1.01903 -0.00002 0.00006 0.00006 0.00011 -1.01892 D15 0.99956 -0.00001 0.00008 0.00030 0.00038 0.99994 D16 1.00852 0.00002 0.00004 0.00078 0.00082 1.00933 D17 3.13918 0.00001 0.00003 0.00066 0.00069 3.13987 D18 -1.12541 0.00003 0.00006 0.00090 0.00095 -1.12446 D19 -1.02600 0.00000 0.00008 0.00034 0.00042 -1.02558 D20 1.10467 -0.00001 0.00007 0.00022 0.00029 1.10496 D21 3.12326 0.00001 0.00010 0.00046 0.00056 3.12382 D22 3.14013 0.00000 0.00004 0.00011 0.00015 3.14028 D23 -1.04669 0.00000 0.00003 0.00010 0.00013 -1.04656 D24 1.04350 0.00001 0.00005 0.00013 0.00019 1.04369 D25 1.01150 0.00000 0.00006 0.00015 0.00021 1.01171 D26 3.10787 0.00000 0.00004 0.00015 0.00019 3.10806 D27 -1.08512 0.00001 0.00007 0.00018 0.00025 -1.08488 D28 -1.00933 -0.00001 0.00003 -0.00002 0.00000 -1.00932 D29 1.08703 -0.00001 0.00001 -0.00002 -0.00001 1.08702 D30 -3.10595 0.00000 0.00004 0.00001 0.00004 -3.10591 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-1.745439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045544 0.034358 -0.015302 2 6 0 0.001123 0.019558 1.513455 3 6 0 1.428291 0.000342 2.075978 4 6 0 1.470857 -0.003358 3.607520 5 1 0 2.502045 -0.018509 3.978134 6 1 0 0.981321 0.887538 4.019715 7 1 0 0.956371 -0.881798 4.015517 8 1 0 1.955492 -0.885192 1.693943 9 1 0 1.982137 0.871076 1.696856 10 1 0 -0.529134 0.905844 1.897037 11 1 0 -0.558436 -0.855476 1.870047 12 8 0 -1.370840 -0.010498 -0.533628 13 1 0 -1.831525 0.782465 -0.218040 14 1 0 0.452456 -0.855649 -0.415913 15 1 0 0.502178 0.911340 -0.400822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529541 0.000000 3 C 2.558672 1.534148 0.000000 4 C 3.927561 2.558466 1.532137 0.000000 5 H 4.737144 3.511509 2.184376 1.095870 0.000000 6 H 4.250145 2.827634 2.182891 1.096926 1.770664 7 H 4.253314 2.825819 2.182359 1.096729 1.770811 8 H 2.787694 2.161182 1.099119 2.162008 2.503475 9 H 2.782638 2.164055 1.099389 2.162563 2.503177 10 H 2.156476 1.101730 2.164131 2.784306 3.791231 11 H 2.146952 1.098157 2.172997 2.804095 3.809342 12 O 1.423757 2.464495 3.826917 5.022390 5.946032 13 H 1.946920 2.634142 4.062098 5.114505 6.085168 14 H 1.095721 2.166137 2.809714 4.236927 4.920291 15 H 1.103506 2.170435 2.796809 4.223957 4.902993 6 7 8 9 10 6 H 0.000000 7 H 1.769517 0.000000 8 H 3.082336 2.527442 0.000000 9 H 2.529344 3.082362 1.756472 0.000000 10 H 2.605296 3.144891 3.069596 2.519477 0.000000 11 H 3.167021 2.626476 2.520264 3.076604 1.761770 12 O 5.203082 5.183608 4.097761 4.122461 2.730620 13 H 5.087407 5.335273 4.558318 4.268337 2.486966 14 H 4.795122 4.460066 2.590653 3.128145 3.068568 15 H 4.446492 4.788078 3.118924 2.567518 2.518689 11 12 13 14 15 11 H 0.000000 12 O 2.674255 0.000000 13 H 2.943419 0.969854 0.000000 14 H 2.499503 2.013094 2.817648 0.000000 15 H 3.066494 2.091799 2.344396 1.767753 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.326556 0.489651 0.019104 2 6 0 -0.038521 -0.333914 -0.027814 3 6 0 1.231869 0.524453 0.026269 4 6 0 2.519716 -0.304756 -0.009885 5 1 0 3.408078 0.335753 0.028747 6 1 0 2.569821 -0.996217 0.840185 7 1 0 2.579226 -0.903427 -0.926873 8 1 0 1.227838 1.229555 -0.816867 9 1 0 1.218528 1.139704 0.937281 10 1 0 -0.034952 -1.042452 0.815852 11 1 0 -0.046933 -0.940881 -0.942947 12 8 0 -2.501973 -0.305796 -0.093779 13 1 0 -2.513799 -0.912838 0.662512 14 1 0 -1.362336 1.181484 -0.829831 15 1 0 -1.348728 1.103082 0.936130 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5715951 1.9417995 1.8460188 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1370530757 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 0.000001 -0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.661726719 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 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 0.000004366 -0.000019565 -0.000037243 2 6 -0.000020893 0.000004116 0.000035625 3 6 0.000006125 -0.000001215 -0.000029811 4 6 0.000004884 0.000005419 0.000023618 5 1 0.000001557 -0.000001889 -0.000001000 6 1 0.000004389 0.000008355 -0.000005848 7 1 -0.000006462 0.000006026 0.000000623 8 1 -0.000009764 -0.000005055 0.000007552 9 1 0.000004825 -0.000013050 0.000002713 10 1 0.000006048 0.000001774 -0.000005341 11 1 -0.000000942 0.000014891 -0.000005696 12 8 0.000048484 -0.000013994 0.000004906 13 1 -0.000021654 0.000030950 0.000000571 14 1 -0.000016881 -0.000003620 0.000005568 15 1 -0.000004082 -0.000013141 0.000003762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048484 RMS 0.000015269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034000 RMS 0.000008042 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.87D-07 DEPred=-1.75D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.59D-03 DXMaxT set to 5.26D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00265 0.00375 0.03366 Eigenvalues --- 0.03398 0.04208 0.04696 0.04860 0.05378 Eigenvalues --- 0.05419 0.05712 0.08169 0.08372 0.10805 Eigenvalues --- 0.12234 0.12624 0.13874 0.15476 0.16000 Eigenvalues --- 0.16086 0.18198 0.20020 0.21928 0.23824 Eigenvalues --- 0.26590 0.27756 0.28657 0.31550 0.34700 Eigenvalues --- 0.34778 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34839 0.34961 0.35153 0.48414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.93002556D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02417 -0.01861 -0.00350 -0.00205 Iteration 1 RMS(Cart)= 0.00016297 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89041 0.00002 0.00002 0.00008 0.00010 2.89052 R2 2.69051 -0.00002 -0.00003 -0.00006 -0.00008 2.69043 R3 2.07061 -0.00001 0.00000 -0.00003 -0.00003 2.07058 R4 2.08532 -0.00001 0.00001 -0.00003 -0.00002 2.08530 R5 2.89912 0.00001 -0.00002 0.00003 0.00002 2.89913 R6 2.08197 -0.00001 0.00000 -0.00002 -0.00002 2.08195 R7 2.07522 -0.00001 0.00000 -0.00004 -0.00003 2.07518 R8 2.89532 0.00002 -0.00001 0.00008 0.00007 2.89539 R9 2.07703 -0.00001 0.00000 -0.00002 -0.00002 2.07702 R10 2.07754 -0.00001 0.00000 -0.00002 -0.00002 2.07753 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07090 R12 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R13 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R14 1.83276 0.00003 0.00002 0.00004 0.00006 1.83282 A1 1.97356 0.00001 0.00001 0.00002 0.00003 1.97359 A2 1.92165 0.00000 -0.00001 0.00003 0.00002 1.92167 A3 1.91955 -0.00001 -0.00002 -0.00004 -0.00005 1.91949 A4 1.83835 -0.00001 0.00001 -0.00005 -0.00005 1.83830 A5 1.93893 0.00000 0.00002 -0.00004 -0.00002 1.93891 A6 1.86732 0.00000 -0.00001 0.00009 0.00008 1.86740 A7 1.97685 -0.00002 -0.00001 -0.00013 -0.00013 1.97671 A8 1.90235 0.00001 -0.00001 0.00002 0.00001 1.90237 A9 1.89306 0.00000 0.00001 -0.00003 -0.00002 1.89304 A10 1.90726 0.00001 0.00001 0.00005 0.00006 1.90732 A11 1.92300 0.00001 0.00000 0.00005 0.00005 1.92305 A12 1.85741 0.00000 -0.00001 0.00004 0.00004 1.85745 A13 1.97404 0.00001 0.00000 0.00004 0.00004 1.97408 A14 1.90589 0.00000 0.00000 -0.00002 -0.00002 1.90587 A15 1.90952 0.00000 0.00000 0.00003 0.00003 1.90955 A16 1.90941 0.00000 0.00000 -0.00003 -0.00003 1.90938 A17 1.90989 -0.00001 0.00000 -0.00005 -0.00004 1.90984 A18 1.85106 0.00000 -0.00001 0.00002 0.00002 1.85107 A19 1.94361 0.00000 0.00000 -0.00001 -0.00001 1.94359 A20 1.94042 0.00000 0.00000 -0.00002 -0.00002 1.94041 A21 1.93989 0.00000 0.00000 -0.00004 -0.00003 1.93986 A22 1.87977 0.00000 0.00000 0.00002 0.00002 1.87980 A23 1.88025 0.00000 0.00000 0.00002 0.00002 1.88027 A24 1.87693 0.00000 0.00000 0.00003 0.00003 1.87696 A25 1.87332 0.00002 0.00000 0.00013 0.00012 1.87345 D1 3.09374 0.00000 -0.00001 0.00023 0.00021 3.09395 D2 -1.06231 0.00000 -0.00001 0.00022 0.00021 -1.06210 D3 0.95317 0.00000 -0.00002 0.00027 0.00025 0.95342 D4 1.04276 0.00000 -0.00002 0.00026 0.00024 1.04300 D5 -3.11329 0.00000 -0.00002 0.00026 0.00024 -3.11305 D6 -1.09781 0.00000 -0.00003 0.00031 0.00028 -1.09753 D7 -1.01074 0.00000 0.00000 0.00016 0.00016 -1.01057 D8 1.11640 0.00000 0.00000 0.00016 0.00016 1.11656 D9 3.13188 0.00000 0.00000 0.00020 0.00020 3.13208 D10 1.07265 0.00000 -0.00005 0.00021 0.00016 1.07281 D11 -3.11132 0.00000 -0.00005 0.00022 0.00017 -3.11115 D12 -1.09551 0.00000 -0.00005 0.00028 0.00023 -1.09528 D13 3.13373 0.00000 -0.00001 -0.00003 -0.00004 3.13369 D14 -1.01892 0.00000 0.00000 -0.00005 -0.00006 -1.01898 D15 0.99994 0.00000 -0.00001 -0.00002 -0.00003 0.99991 D16 1.00933 0.00000 0.00000 -0.00001 0.00000 1.00933 D17 3.13987 0.00000 0.00001 -0.00003 -0.00003 3.13985 D18 -1.12446 0.00000 0.00000 0.00000 0.00000 -1.12446 D19 -1.02558 0.00000 0.00001 -0.00012 -0.00012 -1.02570 D20 1.10496 0.00000 0.00001 -0.00015 -0.00014 1.10482 D21 3.12382 0.00000 0.00000 -0.00011 -0.00011 3.12370 D22 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D23 -1.04656 0.00000 0.00000 0.00002 0.00002 -1.04654 D24 1.04369 0.00000 0.00000 0.00002 0.00002 1.04371 D25 1.01171 0.00000 0.00000 0.00003 0.00003 1.01174 D26 3.10806 0.00000 0.00000 0.00004 0.00004 3.10809 D27 -1.08488 0.00000 0.00000 0.00004 0.00004 -1.08484 D28 -1.00932 0.00000 0.00000 0.00005 0.00005 -1.00927 D29 1.08702 0.00000 0.00000 0.00005 0.00006 1.08708 D30 -3.10591 0.00000 0.00000 0.00006 0.00006 -3.10585 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.047849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4238 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1035 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1017 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,13) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,12) 113.0768 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.1025 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9821 -DE/DX = 0.0 ! ! A4 A(12,1,14) 105.3296 -DE/DX = 0.0 ! ! A5 A(12,1,15) 111.0925 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.9898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.265 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9969 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.4644 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.2778 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.1799 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.4217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.104 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1992 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4073 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4009 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4286 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0577 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3606 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.178 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1475 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7031 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7302 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5402 -DE/DX = 0.0 ! ! A25 A(1,12,13) 107.3336 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.2582 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -60.8656 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 54.6126 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 59.7456 -DE/DX = 0.0 ! ! D5 D(14,1,2,10) -178.3783 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -62.9 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.911 -DE/DX = 0.0 ! ! D8 D(15,1,2,10) 63.9651 -DE/DX = 0.0 ! ! D9 D(15,1,2,11) 179.4434 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 61.458 -DE/DX = 0.0 ! ! D11 D(14,1,12,13) -178.2657 -DE/DX = 0.0 ! ! D12 D(15,1,12,13) -62.7681 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5494 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -58.3797 -DE/DX = 0.0 ! ! D15 D(1,2,3,9) 57.2923 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 57.8304 -DE/DX = 0.0 ! ! D17 D(10,2,3,8) 179.9014 -DE/DX = 0.0 ! ! D18 D(10,2,3,9) -64.4267 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -58.7615 -DE/DX = 0.0 ! ! D20 D(11,2,3,8) 63.3094 -DE/DX = 0.0 ! ! D21 D(11,2,3,9) 178.9814 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9247 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -59.9635 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 59.7992 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 57.9668 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 178.0785 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -62.1588 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -57.83 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) 62.2817 -DE/DX = 0.0 ! ! D30 D(9,3,4,7) -177.9556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045544 0.034358 -0.015302 2 6 0 0.001123 0.019558 1.513455 3 6 0 1.428291 0.000342 2.075978 4 6 0 1.470857 -0.003358 3.607520 5 1 0 2.502045 -0.018509 3.978134 6 1 0 0.981321 0.887538 4.019715 7 1 0 0.956371 -0.881798 4.015517 8 1 0 1.955492 -0.885192 1.693943 9 1 0 1.982137 0.871076 1.696856 10 1 0 -0.529134 0.905844 1.897037 11 1 0 -0.558436 -0.855476 1.870047 12 8 0 -1.370840 -0.010498 -0.533628 13 1 0 -1.831525 0.782465 -0.218040 14 1 0 0.452456 -0.855649 -0.415913 15 1 0 0.502178 0.911340 -0.400822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529541 0.000000 3 C 2.558672 1.534148 0.000000 4 C 3.927561 2.558466 1.532137 0.000000 5 H 4.737144 3.511509 2.184376 1.095870 0.000000 6 H 4.250145 2.827634 2.182891 1.096926 1.770664 7 H 4.253314 2.825819 2.182359 1.096729 1.770811 8 H 2.787694 2.161182 1.099119 2.162008 2.503475 9 H 2.782638 2.164055 1.099389 2.162563 2.503177 10 H 2.156476 1.101730 2.164131 2.784306 3.791231 11 H 2.146952 1.098157 2.172997 2.804095 3.809342 12 O 1.423757 2.464495 3.826917 5.022390 5.946032 13 H 1.946920 2.634142 4.062098 5.114505 6.085168 14 H 1.095721 2.166137 2.809714 4.236927 4.920291 15 H 1.103506 2.170435 2.796809 4.223957 4.902993 6 7 8 9 10 6 H 0.000000 7 H 1.769517 0.000000 8 H 3.082336 2.527442 0.000000 9 H 2.529344 3.082362 1.756472 0.000000 10 H 2.605296 3.144891 3.069596 2.519477 0.000000 11 H 3.167021 2.626476 2.520264 3.076604 1.761770 12 O 5.203082 5.183608 4.097761 4.122461 2.730620 13 H 5.087407 5.335273 4.558318 4.268337 2.486966 14 H 4.795122 4.460066 2.590653 3.128145 3.068568 15 H 4.446492 4.788078 3.118924 2.567518 2.518689 11 12 13 14 15 11 H 0.000000 12 O 2.674255 0.000000 13 H 2.943419 0.969854 0.000000 14 H 2.499503 2.013094 2.817648 0.000000 15 H 3.066494 2.091799 2.344396 1.767753 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.326556 0.489651 0.019104 2 6 0 -0.038521 -0.333914 -0.027814 3 6 0 1.231869 0.524453 0.026269 4 6 0 2.519716 -0.304756 -0.009885 5 1 0 3.408078 0.335753 0.028747 6 1 0 2.569821 -0.996217 0.840185 7 1 0 2.579226 -0.903427 -0.926873 8 1 0 1.227838 1.229555 -0.816867 9 1 0 1.218528 1.139704 0.937281 10 1 0 -0.034952 -1.042452 0.815852 11 1 0 -0.046933 -0.940881 -0.942947 12 8 0 -2.501973 -0.305796 -0.093779 13 1 0 -2.513799 -0.912838 0.662512 14 1 0 -1.362336 1.181484 -0.829831 15 1 0 -1.348728 1.103082 0.936130 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5715951 1.9417995 1.8460188 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13751 -10.22486 -10.18478 -10.17993 -10.17591 Alpha occ. eigenvalues -- -1.00903 -0.79121 -0.71431 -0.62838 -0.58429 Alpha occ. eigenvalues -- -0.50053 -0.46532 -0.43584 -0.42575 -0.38634 Alpha occ. eigenvalues -- -0.37905 -0.35981 -0.33714 -0.33035 -0.31444 Alpha occ. eigenvalues -- -0.25998 Alpha virt. eigenvalues -- 0.07727 0.09294 0.12538 0.12954 0.14266 Alpha virt. eigenvalues -- 0.16649 0.17931 0.18745 0.19246 0.20027 Alpha virt. eigenvalues -- 0.21509 0.24838 0.26660 0.27716 0.51197 Alpha virt. eigenvalues -- 0.51526 0.54828 0.54918 0.57507 0.61187 Alpha virt. eigenvalues -- 0.63989 0.67391 0.69748 0.72386 0.79484 Alpha virt. eigenvalues -- 0.80268 0.81837 0.85387 0.87081 0.89275 Alpha virt. eigenvalues -- 0.90710 0.91363 0.92631 0.94183 0.96688 Alpha virt. eigenvalues -- 0.97515 0.99030 1.04884 1.06561 1.20481 Alpha virt. eigenvalues -- 1.33212 1.39457 1.44203 1.46990 1.51714 Alpha virt. eigenvalues -- 1.58256 1.67879 1.76478 1.78368 1.83859 Alpha virt. eigenvalues -- 1.90918 1.91772 1.94910 2.00147 2.01934 Alpha virt. eigenvalues -- 2.04129 2.12838 2.17684 2.24383 2.28704 Alpha virt. eigenvalues -- 2.31319 2.37112 2.42150 2.46104 2.50743 Alpha virt. eigenvalues -- 2.56190 2.65869 2.78754 2.87838 3.76201 Alpha virt. eigenvalues -- 4.13479 4.25667 4.37098 4.51397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794262 0.369164 -0.029926 0.002870 -0.000099 0.000020 2 C 0.369164 5.101850 0.338036 -0.036385 0.003710 -0.004812 3 C -0.029926 0.338036 4.985697 0.368511 -0.027509 -0.034905 4 C 0.002870 -0.036385 0.368511 5.060344 0.372143 0.378014 5 H -0.000099 0.003710 -0.027509 0.372143 0.575151 -0.031053 6 H 0.000020 -0.004812 -0.034905 0.378014 -0.031053 0.578131 7 H 0.000018 -0.004144 -0.035004 0.378614 -0.030962 -0.032584 8 H -0.003654 -0.041469 0.379388 -0.038310 -0.002619 0.005182 9 H -0.003597 -0.041484 0.377316 -0.038493 -0.002660 -0.004472 10 H -0.038699 0.364338 -0.036509 -0.003743 -0.000011 0.004828 11 H -0.036109 0.366339 -0.033079 -0.003203 -0.000008 -0.000355 12 O 0.263615 -0.043094 0.003117 -0.000049 0.000000 0.000000 13 H -0.032651 -0.004718 -0.000050 -0.000002 0.000000 0.000000 14 H 0.379806 -0.040348 -0.002111 -0.000106 0.000004 0.000006 15 H 0.360959 -0.056429 0.001604 -0.000111 0.000007 0.000004 7 8 9 10 11 12 1 C 0.000018 -0.003654 -0.003597 -0.038699 -0.036109 0.263615 2 C -0.004144 -0.041469 -0.041484 0.364338 0.366339 -0.043094 3 C -0.035004 0.379388 0.377316 -0.036509 -0.033079 0.003117 4 C 0.378614 -0.038310 -0.038493 -0.003743 -0.003203 -0.000049 5 H -0.030962 -0.002619 -0.002660 -0.000011 -0.000008 0.000000 6 H -0.032584 0.005182 -0.004472 0.004828 -0.000355 0.000000 7 H 0.574433 -0.004497 0.005211 -0.000388 0.004453 -0.000001 8 H -0.004497 0.605427 -0.040060 0.006004 -0.005482 0.000000 9 H 0.005211 -0.040060 0.610488 -0.005436 0.005734 -0.000003 10 H -0.000388 0.006004 -0.005436 0.628444 -0.041245 -0.000906 11 H 0.004453 -0.005482 0.005734 -0.041245 0.595103 0.004352 12 O -0.000001 0.000000 -0.000003 -0.000906 0.004352 8.228808 13 H 0.000001 0.000023 0.000003 0.006259 -0.000867 0.234363 14 H 0.000003 0.005060 -0.000533 0.005957 -0.007156 -0.038715 15 H 0.000005 -0.000585 0.005687 -0.007052 0.006778 -0.035854 13 14 15 1 C -0.032651 0.379806 0.360959 2 C -0.004718 -0.040348 -0.056429 3 C -0.000050 -0.002111 0.001604 4 C -0.000002 -0.000106 -0.000111 5 H 0.000000 0.000004 0.000007 6 H 0.000000 0.000006 0.000004 7 H 0.000001 0.000003 0.000005 8 H 0.000023 0.005060 -0.000585 9 H 0.000003 -0.000533 0.005687 10 H 0.006259 0.005957 -0.007052 11 H -0.000867 -0.007156 0.006778 12 O 0.234363 -0.038715 -0.035854 13 H 0.411126 0.007885 -0.006100 14 H 0.007885 0.592675 -0.046927 15 H -0.006100 -0.046927 0.661949 Mulliken charges: 1 1 C -0.025981 2 C -0.270554 3 C -0.254575 4 C -0.440094 5 H 0.143906 6 H 0.141997 7 H 0.144844 8 H 0.135593 9 H 0.132301 10 H 0.118160 11 H 0.144744 12 O -0.615634 13 H 0.384729 14 H 0.144501 15 H 0.116065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234584 2 C -0.007650 3 C 0.013318 4 C -0.009348 12 O -0.230905 Electronic spatial extent (au): = 674.5616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2456 Y= -0.1998 Z= 1.1657 Tot= 1.7176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1881 YY= -31.9397 ZZ= -31.8180 XY= 1.2482 XZ= -3.4015 YZ= -1.5289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2062 YY= 2.0423 ZZ= 2.1640 XY= 1.2482 XZ= -3.4015 YZ= -1.5289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3296 YYY= -2.5717 ZZZ= 0.3851 XYY= -6.8816 XXY= -3.3054 XXZ= 8.8770 XZZ= -5.5655 YZZ= -1.1986 YYZ= 0.9260 XYZ= 3.7534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.0494 YYYY= -103.7480 ZZZZ= -60.5368 XXXY= 21.3015 XXXZ= -23.5501 YYYX= 7.7413 YYYZ= -2.4060 ZZZX= -2.3101 ZZZY= -1.2048 XXYY= -125.6285 XXZZ= -122.0463 YYZZ= -24.7480 XXYZ= -9.3954 YYXZ= -2.8334 ZZXY= 1.7942 N-N= 1.841370530757D+02 E-N=-9.115904483318D+02 KE= 2.314415436846D+02 B after Tr= -0.015752 -0.014514 0.014786 Rot= 0.999994 0.001675 -0.002527 0.001933 Ang= 0.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 O,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52954095 B2=1.53414771 B3=1.53213734 B4=1.09587033 B5=1.09692629 B6=1.09672901 B7=1.09911901 B8=1.09938924 B9=1.10173035 B10=1.09815696 B11=1.42375666 B12=0.96985362 B13=1.09572103 B14=1.1035057 A1=113.26501267 A2=113.10395151 A3=111.36058807 A4=111.17801717 A5=111.14750404 A6=109.19922787 A7=109.40731677 A8=108.9968758 A9=108.46438034 A10=113.07678929 A11=107.33357932 A12=110.10247573 A13=109.98205527 D1=179.54935613 D2=179.92473473 D3=-59.96350673 D4=59.79917839 D5=-58.37972524 D6=57.29225364 D7=121.87615178 D8=-122.64558678 D9=177.25820638 D10=61.45803831 D11=59.74556686 D12=-57.91100341 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H10O1\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Butanol\\0,1\C,-0 .0385895328,0.037727905,-0.0169244232\C,0.0080781194,0.0229284738,1.51 1832794\C,1.4352459449,0.0037128125,2.0743556439\C,1.4778121585,0.0000 122861,3.6058971058\H,2.508999382,-0.0151386243,3.9765116621\H,0.98827 57929,0.8909086036,4.0180926831\H,0.9633255632,-0.8784271877,4.0138948 493\H,1.9624470717,-0.8818213023,1.6923204271\H,1.9890920857,0.8744465 554,1.6952331113\H,-0.5221787096,0.9092140943,1.8954149245\H,-0.551481 3666,-0.8521054226,1.8684243992\O,-1.3638855544,-0.0071274596,-0.53525 00764\H,-1.8245706638,0.7858351838,-0.2196625083\H,0.4594111462,-0.852 2782124,-0.4175352166\H,0.5091332133,0.9147107853,-0.4024444085\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-233.6617267\RMSD=2.878e-09\RMSF=1.52 7e-05\Dipole=0.2397191,0.4551472,0.4382278\Quadrupole=0.6146142,1.8283 437,-2.442958,-2.3512163,-1.8635062,-1.4283048\PG=C01 [X(C4H10O1)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 1 minutes 40.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:32:55 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.chk" ------- Butanol ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0455443587,0.0343575161,-0.0153019165 C,0,0.0011232935,0.0195580849,1.5134553007 C,0,1.428291119,0.0003424237,2.0759781507 C,0,1.4708573326,-0.0033581028,3.6075196125 H,0,2.502044556,-0.0185090132,3.9781341688 H,0,0.9813209669,0.8875382148,4.0197151898 H,0,0.9563707373,-0.8817975765,4.0155173561 H,0,1.9554922458,-0.8851916911,1.6939429338 H,0,1.9821372598,0.8710761666,1.6968556181 H,0,-0.5291335355,0.9058437055,1.8970374313 H,0,-0.5584361925,-0.8554758114,1.870046906 O,0,-1.3708403804,-0.0104978485,-0.5336275697 H,0,-1.8315254897,0.782464795,-0.2180400016 H,0,0.4524563203,-0.8556486012,-0.4159127098 H,0,0.5021783874,0.9113403964,-0.4008219018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4238 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1035 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1017 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5321 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0991 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(12,13) 0.9699 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 113.0768 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.1025 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.9821 calculate D2E/DX2 analytically ! ! A4 A(12,1,14) 105.3296 calculate D2E/DX2 analytically ! ! A5 A(12,1,15) 111.0925 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.9898 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.265 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.9969 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.4644 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.2778 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 110.1799 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.4217 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.104 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1992 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.4073 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.4009 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.4286 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.0577 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3606 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.178 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.1475 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.7031 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.7302 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.5402 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 107.3336 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 177.2582 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -60.8656 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 54.6126 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 59.7456 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,10) -178.3783 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -62.9 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -57.911 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,10) 63.9651 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,11) 179.4434 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 61.458 calculate D2E/DX2 analytically ! ! D11 D(14,1,12,13) -178.2657 calculate D2E/DX2 analytically ! ! D12 D(15,1,12,13) -62.7681 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.5494 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -58.3797 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,9) 57.2923 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) 57.8304 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,8) 179.9014 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,9) -64.4267 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) -58.7615 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,8) 63.3094 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,9) 178.9814 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9247 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) -59.9635 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) 59.7992 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) 57.9668 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,6) 178.0785 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,7) -62.1588 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -57.83 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,6) 62.2817 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,7) -177.9556 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045544 0.034358 -0.015302 2 6 0 0.001123 0.019558 1.513455 3 6 0 1.428291 0.000342 2.075978 4 6 0 1.470857 -0.003358 3.607520 5 1 0 2.502045 -0.018509 3.978134 6 1 0 0.981321 0.887538 4.019715 7 1 0 0.956371 -0.881798 4.015517 8 1 0 1.955492 -0.885192 1.693943 9 1 0 1.982137 0.871076 1.696856 10 1 0 -0.529134 0.905844 1.897037 11 1 0 -0.558436 -0.855476 1.870047 12 8 0 -1.370840 -0.010498 -0.533628 13 1 0 -1.831525 0.782465 -0.218040 14 1 0 0.452456 -0.855649 -0.415913 15 1 0 0.502178 0.911340 -0.400822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529541 0.000000 3 C 2.558672 1.534148 0.000000 4 C 3.927561 2.558466 1.532137 0.000000 5 H 4.737144 3.511509 2.184376 1.095870 0.000000 6 H 4.250145 2.827634 2.182891 1.096926 1.770664 7 H 4.253314 2.825819 2.182359 1.096729 1.770811 8 H 2.787694 2.161182 1.099119 2.162008 2.503475 9 H 2.782638 2.164055 1.099389 2.162563 2.503177 10 H 2.156476 1.101730 2.164131 2.784306 3.791231 11 H 2.146952 1.098157 2.172997 2.804095 3.809342 12 O 1.423757 2.464495 3.826917 5.022390 5.946032 13 H 1.946920 2.634142 4.062098 5.114505 6.085168 14 H 1.095721 2.166137 2.809714 4.236927 4.920291 15 H 1.103506 2.170435 2.796809 4.223957 4.902993 6 7 8 9 10 6 H 0.000000 7 H 1.769517 0.000000 8 H 3.082336 2.527442 0.000000 9 H 2.529344 3.082362 1.756472 0.000000 10 H 2.605296 3.144891 3.069596 2.519477 0.000000 11 H 3.167021 2.626476 2.520264 3.076604 1.761770 12 O 5.203082 5.183608 4.097761 4.122461 2.730620 13 H 5.087407 5.335273 4.558318 4.268337 2.486966 14 H 4.795122 4.460066 2.590653 3.128145 3.068568 15 H 4.446492 4.788078 3.118924 2.567518 2.518689 11 12 13 14 15 11 H 0.000000 12 O 2.674255 0.000000 13 H 2.943419 0.969854 0.000000 14 H 2.499503 2.013094 2.817648 0.000000 15 H 3.066494 2.091799 2.344396 1.767753 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -1.326556 0.489651 0.019104 2 6 0 -0.038521 -0.333914 -0.027814 3 6 0 1.231869 0.524453 0.026269 4 6 0 2.519716 -0.304756 -0.009885 5 1 0 3.408078 0.335753 0.028747 6 1 0 2.569821 -0.996217 0.840185 7 1 0 2.579226 -0.903427 -0.926873 8 1 0 1.227838 1.229555 -0.816867 9 1 0 1.218528 1.139704 0.937281 10 1 0 -0.034952 -1.042452 0.815852 11 1 0 -0.046933 -0.940881 -0.942947 12 8 0 -2.501973 -0.305796 -0.093779 13 1 0 -2.513799 -0.912838 0.662512 14 1 0 -1.362336 1.181484 -0.829831 15 1 0 -1.348728 1.103082 0.936130 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5715951 1.9417995 1.8460188 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1370530757 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/324163/Gau-3875.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=11361312. 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) = -233.661726719 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=11317259. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 2.67D+01 1.57D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.24D-15 2.08D-09 XBig12= 9.99D-01 2.19D-01. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 1.51D-02 2.28D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 2.41D-05 6.10D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 2.10D-08 2.27D-05. 13 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 8.72D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 3.42D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 240 with 48 vectors. Isotropic polarizability for W= 0.000000 47.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13751 -10.22486 -10.18478 -10.17993 -10.17591 Alpha occ. eigenvalues -- -1.00903 -0.79121 -0.71431 -0.62838 -0.58429 Alpha occ. eigenvalues -- -0.50053 -0.46532 -0.43584 -0.42575 -0.38634 Alpha occ. eigenvalues -- -0.37905 -0.35981 -0.33714 -0.33035 -0.31444 Alpha occ. eigenvalues -- -0.25998 Alpha virt. eigenvalues -- 0.07727 0.09294 0.12538 0.12954 0.14266 Alpha virt. eigenvalues -- 0.16649 0.17931 0.18745 0.19246 0.20027 Alpha virt. eigenvalues -- 0.21509 0.24838 0.26660 0.27716 0.51197 Alpha virt. eigenvalues -- 0.51526 0.54828 0.54918 0.57507 0.61187 Alpha virt. eigenvalues -- 0.63989 0.67391 0.69748 0.72386 0.79484 Alpha virt. eigenvalues -- 0.80268 0.81837 0.85387 0.87081 0.89275 Alpha virt. eigenvalues -- 0.90710 0.91363 0.92631 0.94183 0.96688 Alpha virt. eigenvalues -- 0.97515 0.99030 1.04884 1.06561 1.20481 Alpha virt. eigenvalues -- 1.33212 1.39457 1.44203 1.46990 1.51714 Alpha virt. eigenvalues -- 1.58256 1.67879 1.76478 1.78368 1.83859 Alpha virt. eigenvalues -- 1.90918 1.91772 1.94910 2.00147 2.01934 Alpha virt. eigenvalues -- 2.04129 2.12838 2.17684 2.24383 2.28704 Alpha virt. eigenvalues -- 2.31319 2.37112 2.42150 2.46104 2.50743 Alpha virt. eigenvalues -- 2.56190 2.65869 2.78754 2.87838 3.76201 Alpha virt. eigenvalues -- 4.13479 4.25667 4.37098 4.51397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.794262 0.369164 -0.029926 0.002870 -0.000099 0.000020 2 C 0.369164 5.101850 0.338036 -0.036385 0.003710 -0.004812 3 C -0.029926 0.338036 4.985697 0.368511 -0.027509 -0.034905 4 C 0.002870 -0.036385 0.368511 5.060344 0.372143 0.378014 5 H -0.000099 0.003710 -0.027509 0.372143 0.575151 -0.031053 6 H 0.000020 -0.004812 -0.034905 0.378014 -0.031053 0.578131 7 H 0.000018 -0.004144 -0.035004 0.378614 -0.030962 -0.032584 8 H -0.003654 -0.041469 0.379388 -0.038310 -0.002619 0.005182 9 H -0.003597 -0.041484 0.377316 -0.038493 -0.002660 -0.004472 10 H -0.038699 0.364338 -0.036509 -0.003743 -0.000011 0.004828 11 H -0.036109 0.366339 -0.033079 -0.003203 -0.000008 -0.000355 12 O 0.263615 -0.043094 0.003117 -0.000049 0.000000 0.000000 13 H -0.032651 -0.004718 -0.000050 -0.000002 0.000000 0.000000 14 H 0.379806 -0.040348 -0.002111 -0.000106 0.000004 0.000006 15 H 0.360959 -0.056429 0.001604 -0.000111 0.000007 0.000004 7 8 9 10 11 12 1 C 0.000018 -0.003654 -0.003597 -0.038699 -0.036109 0.263615 2 C -0.004144 -0.041469 -0.041484 0.364338 0.366339 -0.043094 3 C -0.035004 0.379388 0.377316 -0.036509 -0.033079 0.003117 4 C 0.378614 -0.038310 -0.038493 -0.003743 -0.003203 -0.000049 5 H -0.030962 -0.002619 -0.002660 -0.000011 -0.000008 0.000000 6 H -0.032584 0.005182 -0.004472 0.004828 -0.000355 0.000000 7 H 0.574433 -0.004497 0.005211 -0.000388 0.004453 -0.000001 8 H -0.004497 0.605427 -0.040060 0.006004 -0.005482 0.000000 9 H 0.005211 -0.040060 0.610488 -0.005436 0.005734 -0.000003 10 H -0.000388 0.006004 -0.005436 0.628444 -0.041245 -0.000906 11 H 0.004453 -0.005482 0.005734 -0.041245 0.595103 0.004352 12 O -0.000001 0.000000 -0.000003 -0.000906 0.004352 8.228808 13 H 0.000001 0.000023 0.000003 0.006259 -0.000867 0.234363 14 H 0.000003 0.005060 -0.000533 0.005957 -0.007156 -0.038715 15 H 0.000005 -0.000585 0.005687 -0.007052 0.006778 -0.035854 13 14 15 1 C -0.032651 0.379806 0.360959 2 C -0.004718 -0.040348 -0.056429 3 C -0.000050 -0.002111 0.001604 4 C -0.000002 -0.000106 -0.000111 5 H 0.000000 0.000004 0.000007 6 H 0.000000 0.000006 0.000004 7 H 0.000001 0.000003 0.000005 8 H 0.000023 0.005060 -0.000585 9 H 0.000003 -0.000533 0.005687 10 H 0.006259 0.005957 -0.007052 11 H -0.000867 -0.007156 0.006778 12 O 0.234363 -0.038715 -0.035854 13 H 0.411126 0.007885 -0.006100 14 H 0.007885 0.592675 -0.046927 15 H -0.006100 -0.046927 0.661949 Mulliken charges: 1 1 C -0.025981 2 C -0.270554 3 C -0.254575 4 C -0.440094 5 H 0.143906 6 H 0.141997 7 H 0.144844 8 H 0.135593 9 H 0.132301 10 H 0.118160 11 H 0.144744 12 O -0.615634 13 H 0.384729 14 H 0.144501 15 H 0.116065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234584 2 C -0.007650 3 C 0.013318 4 C -0.009348 12 O -0.230905 APT charges: 1 1 C 0.555504 2 C 0.046367 3 C 0.138184 4 C 0.095348 5 H -0.039853 6 H -0.030817 7 H -0.028737 8 H -0.055266 9 H -0.056344 10 H -0.063397 11 H -0.041818 12 O -0.607273 13 H 0.234785 14 H -0.046877 15 H -0.099805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.408822 2 C -0.058848 3 C 0.026574 4 C -0.004060 12 O -0.372488 Electronic spatial extent (au): = 674.5616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2456 Y= -0.1998 Z= 1.1658 Tot= 1.7176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1881 YY= -31.9397 ZZ= -31.8180 XY= 1.2482 XZ= -3.4015 YZ= -1.5289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2062 YY= 2.0423 ZZ= 2.1640 XY= 1.2482 XZ= -3.4015 YZ= -1.5289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3296 YYY= -2.5717 ZZZ= 0.3851 XYY= -6.8816 XXY= -3.3054 XXZ= 8.8770 XZZ= -5.5655 YZZ= -1.1986 YYZ= 0.9260 XYZ= 3.7534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.0494 YYYY= -103.7480 ZZZZ= -60.5368 XXXY= 21.3015 XXXZ= -23.5501 YYYX= 7.7413 YYYZ= -2.4060 ZZZX= -2.3101 ZZZY= -1.2048 XXYY= -125.6285 XXZZ= -122.0463 YYZZ= -24.7480 XXYZ= -9.3954 YYXZ= -2.8334 ZZXY= 1.7942 N-N= 1.841370530757D+02 E-N=-9.115904487934D+02 KE= 2.314415438270D+02 Exact polarizability: 53.605 1.074 45.046 -0.434 -1.186 43.381 Approx polarizability: 61.328 2.670 61.431 0.382 -1.995 62.177 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 --- -12.7398 0.0011 0.0011 0.0016 12.2080 31.2667 Low frequencies --- 111.8712 125.7152 181.2674 Diagonal vibrational polarizability: 20.4595535 18.0256824 13.4269035 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 -- 111.8697 125.7076 181.2673 Red. masses -- 2.1613 1.9535 3.0028 Frc consts -- 0.0159 0.0182 0.0581 IR Inten -- 2.9619 2.4645 0.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 -0.01 0.17 -0.08 0.09 0.00 2 6 0.00 -0.01 0.21 0.00 -0.01 0.13 0.00 0.23 0.02 3 6 0.00 -0.01 0.14 0.00 0.00 -0.09 0.07 0.11 0.01 4 6 0.00 0.01 -0.17 0.00 0.00 -0.02 -0.11 -0.18 -0.01 5 1 0.00 0.01 -0.18 0.00 0.02 -0.32 0.06 -0.40 -0.04 6 1 0.12 -0.13 -0.29 0.11 0.24 0.16 -0.27 -0.18 -0.01 7 1 -0.12 0.17 -0.28 -0.11 -0.25 0.13 -0.29 -0.20 -0.01 8 1 -0.13 0.08 0.21 -0.06 -0.16 -0.23 0.18 0.11 0.00 9 1 0.12 -0.10 0.20 0.06 0.18 -0.21 0.19 0.11 0.01 10 1 -0.07 0.14 0.34 0.09 0.05 0.18 0.01 0.23 0.02 11 1 0.07 -0.18 0.32 -0.09 -0.07 0.17 0.01 0.21 0.03 12 8 0.01 -0.01 -0.08 0.01 0.02 -0.15 0.10 -0.18 -0.01 13 1 -0.11 0.16 0.06 -0.09 -0.15 -0.29 0.29 -0.25 -0.07 14 1 0.11 -0.16 -0.22 0.11 0.16 0.31 -0.20 0.07 0.00 15 1 -0.11 0.18 -0.20 -0.11 -0.20 0.29 -0.21 0.08 0.00 4 5 6 A A A Frequencies -- 249.8886 321.6293 389.6272 Red. masses -- 1.1331 1.1227 3.3300 Frc consts -- 0.0417 0.0684 0.2978 IR Inten -- 0.0991 124.7530 0.6734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.02 -0.04 -0.20 0.07 0.00 2 6 0.00 0.00 0.05 -0.02 -0.02 0.02 -0.08 0.11 0.01 3 6 0.00 0.01 -0.09 -0.02 -0.03 0.01 0.15 -0.11 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.00 0.28 -0.02 0.00 5 1 0.00 -0.03 0.57 -0.02 0.05 -0.01 0.14 0.19 0.01 6 1 -0.31 -0.34 -0.24 0.05 0.02 0.00 0.44 0.01 0.01 7 1 0.31 0.36 -0.20 0.02 0.02 -0.01 0.44 0.01 0.00 8 1 0.00 -0.09 -0.16 -0.04 -0.03 0.01 0.22 -0.10 0.01 9 1 0.00 0.10 -0.15 -0.03 -0.03 0.01 0.22 -0.10 -0.01 10 1 0.05 0.09 0.12 -0.06 0.04 0.07 -0.16 0.09 0.00 11 1 -0.05 -0.09 0.11 -0.01 -0.08 0.06 -0.16 0.09 0.02 12 8 0.00 0.00 -0.01 -0.01 0.05 0.04 -0.15 -0.06 -0.01 13 1 -0.01 -0.03 -0.04 0.56 -0.63 -0.49 -0.09 -0.06 -0.01 14 1 0.02 0.01 0.05 0.01 -0.03 -0.08 -0.28 0.07 0.00 15 1 -0.02 -0.02 0.05 0.05 0.08 -0.07 -0.28 0.06 0.01 7 8 9 A A A Frequencies -- 445.4561 751.6145 813.1140 Red. masses -- 3.5117 1.0699 1.1309 Frc consts -- 0.4106 0.3561 0.4405 IR Inten -- 14.9797 3.6767 1.2464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 2 6 -0.17 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 3 6 -0.13 -0.19 -0.01 0.00 0.00 -0.06 0.00 -0.01 0.06 4 6 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 5 1 -0.18 0.29 0.02 0.00 0.00 0.07 0.00 0.01 -0.14 6 1 0.18 0.07 0.01 -0.14 0.13 0.11 0.23 -0.17 -0.12 7 1 0.18 0.06 0.00 0.15 -0.14 0.09 -0.23 0.18 -0.11 8 1 -0.16 -0.17 0.00 0.03 0.38 0.26 0.14 -0.24 -0.14 9 1 -0.16 -0.17 -0.03 -0.03 -0.41 0.22 -0.14 0.24 -0.11 10 1 -0.36 -0.03 -0.03 0.06 0.35 0.25 -0.18 0.26 0.16 11 1 -0.40 0.04 -0.03 -0.06 -0.37 0.21 0.19 -0.27 0.13 12 8 0.26 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.20 0.22 0.22 0.00 0.02 0.02 0.06 0.06 0.06 14 1 0.00 0.21 0.04 -0.09 0.14 0.11 -0.17 0.31 0.20 15 1 -0.04 0.16 0.05 0.08 -0.15 0.09 0.16 -0.33 0.17 10 11 12 A A A Frequencies -- 914.8997 957.5614 1006.6878 Red. masses -- 1.8131 1.1680 3.7716 Frc consts -- 0.8942 0.6310 2.2520 IR Inten -- 2.4512 6.2171 17.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.00 0.02 -0.08 -0.04 0.27 0.03 2 6 -0.11 -0.14 -0.01 0.01 -0.01 0.05 0.21 -0.17 0.00 3 6 0.01 0.13 0.01 0.00 -0.01 0.02 0.15 -0.13 -0.02 4 6 0.15 0.02 0.00 -0.01 0.01 -0.06 -0.12 0.15 0.03 5 1 0.54 -0.52 -0.03 0.00 -0.01 0.17 0.06 -0.11 -0.05 6 1 -0.24 -0.07 -0.05 -0.28 0.20 0.11 -0.30 0.05 -0.05 7 1 -0.25 -0.07 0.03 0.25 -0.20 0.10 -0.44 0.15 0.00 8 1 -0.19 0.12 0.00 -0.35 -0.07 -0.03 0.10 -0.10 0.01 9 1 -0.20 0.12 0.01 0.33 0.06 -0.02 -0.10 -0.19 0.01 10 1 -0.19 -0.13 0.00 -0.29 -0.16 -0.07 0.24 -0.17 -0.01 11 1 -0.21 -0.13 -0.01 0.34 0.13 -0.05 -0.04 -0.16 -0.01 12 8 0.03 0.00 0.00 -0.02 -0.01 0.01 -0.11 -0.09 -0.02 13 1 0.08 0.03 0.02 0.16 0.07 0.08 0.24 0.07 0.11 14 1 0.01 0.05 0.01 -0.07 0.28 0.14 -0.03 0.24 0.01 15 1 -0.01 0.02 0.01 0.06 -0.26 0.12 -0.24 0.24 0.03 13 14 15 A A A Frequencies -- 1065.2795 1084.6718 1116.8770 Red. masses -- 2.4192 3.9654 1.4616 Frc consts -- 1.6175 2.7488 1.0742 IR Inten -- 3.3601 103.2456 13.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.00 0.37 0.08 -0.01 0.07 -0.01 0.05 2 6 -0.17 -0.03 -0.01 -0.12 0.07 0.02 0.05 0.10 -0.04 3 6 0.24 -0.02 0.01 -0.01 0.05 -0.01 -0.02 -0.11 0.03 4 6 -0.12 0.11 0.00 0.02 -0.03 0.01 0.03 0.07 -0.02 5 1 -0.09 0.07 0.02 -0.02 0.03 -0.02 0.22 -0.21 0.04 6 1 -0.22 0.14 0.02 0.10 -0.04 -0.01 -0.30 0.05 -0.01 7 1 -0.17 0.10 0.01 0.03 0.02 -0.02 -0.16 -0.07 0.06 8 1 0.42 -0.04 0.00 0.06 0.09 0.02 -0.28 -0.18 -0.03 9 1 0.49 0.02 -0.01 -0.01 0.02 0.01 -0.12 -0.02 -0.04 10 1 -0.42 -0.03 0.00 -0.20 0.06 0.00 -0.27 0.20 0.04 11 1 -0.30 -0.07 0.01 -0.42 0.15 -0.02 0.07 0.00 0.03 12 8 0.04 0.03 0.01 -0.23 -0.16 -0.02 -0.01 -0.01 0.00 13 1 -0.14 -0.06 -0.07 0.16 0.00 0.13 -0.46 -0.21 -0.17 14 1 -0.01 -0.12 -0.02 0.56 0.11 0.02 -0.28 -0.18 -0.08 15 1 0.12 -0.07 -0.02 0.32 -0.06 0.06 0.23 0.17 -0.07 16 17 18 A A A Frequencies -- 1155.0385 1248.4600 1299.5160 Red. masses -- 1.8017 1.5197 1.3109 Frc consts -- 1.4162 1.3956 1.3043 IR Inten -- 2.4101 4.3761 1.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.09 -0.01 -0.03 0.04 -0.03 0.02 0.05 2 6 -0.01 -0.13 -0.07 -0.01 0.02 -0.10 -0.11 0.01 -0.02 3 6 0.00 0.12 0.06 0.00 -0.02 0.15 -0.06 -0.05 -0.03 4 6 -0.03 -0.08 -0.04 0.01 0.02 -0.11 0.02 0.05 0.03 5 1 -0.22 0.19 0.07 0.03 -0.03 0.20 0.15 -0.12 -0.05 6 1 0.16 0.07 0.07 -0.25 0.22 0.09 -0.05 -0.08 -0.07 7 1 0.33 -0.07 -0.01 0.19 -0.23 0.08 -0.14 0.02 0.03 8 1 0.03 0.00 -0.05 0.14 -0.30 -0.09 0.17 0.01 0.02 9 1 0.20 0.23 -0.01 -0.11 0.28 -0.07 0.38 -0.08 0.00 10 1 -0.12 0.03 0.06 0.30 0.22 0.07 0.30 0.06 0.02 11 1 0.23 -0.26 0.02 -0.20 -0.19 0.05 0.65 -0.03 0.00 12 8 0.00 -0.04 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 13 1 -0.32 -0.16 -0.12 0.25 0.12 0.09 0.14 0.07 0.05 14 1 -0.27 -0.11 -0.09 0.33 -0.08 -0.03 0.28 -0.08 -0.03 15 1 0.30 0.36 -0.06 -0.23 0.03 -0.01 0.27 0.12 -0.01 19 20 21 A A A Frequencies -- 1330.4859 1342.6564 1393.9250 Red. masses -- 1.2265 1.0515 1.3151 Frc consts -- 1.2792 1.1168 1.5056 IR Inten -- 8.5195 0.4740 5.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.00 0.00 -0.03 0.06 0.03 -0.05 2 6 -0.03 -0.01 0.09 0.00 0.00 -0.02 0.03 -0.03 -0.02 3 6 -0.03 -0.01 0.02 -0.01 -0.01 0.03 -0.12 0.00 0.00 4 6 0.01 0.02 -0.05 0.00 0.00 0.04 0.01 0.03 0.01 5 1 0.05 -0.05 0.09 0.01 -0.01 -0.02 0.12 -0.12 -0.01 6 1 -0.11 0.09 0.02 0.07 -0.07 -0.02 0.03 -0.07 -0.07 7 1 0.07 -0.13 0.05 -0.09 0.06 -0.01 0.01 -0.06 0.06 8 1 0.53 -0.04 0.00 -0.43 -0.07 -0.02 0.34 -0.01 -0.01 9 1 -0.26 0.03 -0.01 0.49 0.06 0.00 0.49 0.01 0.00 10 1 0.40 -0.17 -0.04 0.49 0.05 0.01 -0.02 0.03 0.02 11 1 -0.09 0.18 -0.03 -0.43 -0.03 0.00 -0.07 -0.03 -0.02 12 8 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.05 13 1 -0.18 -0.08 -0.06 0.03 0.02 0.01 -0.37 -0.19 -0.13 14 1 -0.32 0.14 0.04 -0.23 0.04 0.01 0.04 0.14 0.04 15 1 0.41 -0.08 0.02 0.24 -0.03 0.00 -0.58 -0.09 0.00 22 23 24 A A A Frequencies -- 1420.4976 1439.7030 1444.9486 Red. masses -- 1.3797 1.2864 1.3002 Frc consts -- 1.6402 1.5710 1.5995 IR Inten -- 8.6290 17.7363 30.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.06 0.07 -0.02 0.02 0.11 -0.02 0.02 2 6 -0.10 0.00 -0.01 -0.05 0.00 0.00 -0.07 -0.01 0.00 3 6 0.11 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 4 6 -0.02 -0.02 0.00 -0.11 0.06 0.00 0.07 -0.04 0.00 5 1 -0.07 0.05 0.01 0.25 -0.41 -0.02 -0.17 0.27 0.01 6 1 0.03 0.05 0.05 0.43 -0.11 -0.15 -0.30 0.09 0.12 7 1 0.01 0.06 -0.05 0.43 -0.13 0.15 -0.29 0.10 -0.11 8 1 -0.40 -0.01 0.00 -0.09 -0.02 -0.01 0.01 0.00 0.00 9 1 -0.28 0.01 -0.01 -0.12 -0.03 0.00 -0.02 0.00 0.00 10 1 0.40 0.03 0.01 0.10 0.02 0.02 0.17 0.00 0.01 11 1 0.26 0.00 -0.02 0.14 0.03 -0.01 0.21 0.00 -0.01 12 8 0.02 -0.02 0.05 -0.01 0.01 -0.02 -0.01 0.02 -0.02 13 1 -0.46 -0.23 -0.15 0.17 0.09 0.06 0.20 0.11 0.06 14 1 0.30 0.20 0.05 -0.38 -0.06 0.01 -0.59 -0.06 0.03 15 1 -0.23 -0.08 0.00 -0.22 0.04 -0.03 -0.41 0.06 -0.05 25 26 27 A A A Frequencies -- 1517.7713 1523.7389 1529.6407 Red. masses -- 1.0710 1.0695 1.0409 Frc consts -- 1.4536 1.4631 1.4350 IR Inten -- 0.1514 0.6382 6.1078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 -0.02 0.03 0.00 0.00 0.00 -0.02 4 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.05 5 1 -0.04 0.05 0.00 0.13 -0.19 -0.01 0.00 -0.04 0.71 6 1 -0.01 -0.12 -0.10 0.06 0.29 0.24 0.47 0.15 0.06 7 1 -0.01 -0.13 0.09 0.06 0.31 -0.21 -0.47 -0.15 0.04 8 1 -0.02 0.34 0.31 0.04 -0.25 -0.22 -0.03 0.03 0.00 9 1 -0.01 0.38 -0.27 0.04 -0.27 0.19 0.03 -0.03 0.00 10 1 0.01 -0.36 -0.33 0.00 -0.27 -0.25 -0.03 0.00 -0.01 11 1 0.00 -0.40 0.29 -0.01 -0.30 0.22 0.03 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.09 0.08 0.02 0.21 0.18 0.00 -0.01 0.00 15 1 -0.02 0.09 -0.07 0.00 0.22 -0.16 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1537.0297 1548.2148 2983.6638 Red. masses -- 1.0746 1.0953 1.0725 Frc consts -- 1.4958 1.5469 5.6252 IR Inten -- 2.6662 0.7456 62.2685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.06 0.00 -0.01 0.05 0.06 2 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 4 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.14 0.24 0.01 0.05 -0.09 0.00 0.00 0.00 0.00 6 1 -0.07 -0.36 -0.30 0.03 0.14 0.12 0.00 0.00 0.00 7 1 -0.08 -0.39 0.26 0.02 0.15 -0.10 0.00 0.00 0.00 8 1 -0.03 -0.21 -0.20 0.02 0.21 0.20 0.00 0.03 -0.03 9 1 -0.04 -0.23 0.18 0.02 0.23 -0.18 0.00 0.03 0.05 10 1 -0.01 -0.02 -0.01 -0.04 0.24 0.22 0.00 -0.05 0.06 11 1 -0.01 -0.02 0.01 -0.02 0.27 -0.19 0.00 0.04 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.03 0.29 0.25 0.03 0.38 0.34 0.00 -0.09 0.15 15 1 0.02 0.31 -0.22 0.03 0.42 -0.30 0.03 -0.52 -0.82 31 32 33 A A A Frequencies -- 3008.8933 3027.6092 3043.4090 Red. masses -- 1.0666 1.0612 1.0367 Frc consts -- 5.6894 5.7310 5.6573 IR Inten -- 19.9694 39.5367 29.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.06 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 -0.01 0.01 0.00 0.07 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.03 0.00 5 1 -0.03 -0.02 0.00 0.04 0.03 0.00 0.41 0.31 0.02 6 1 0.00 0.02 -0.03 0.00 0.03 -0.04 0.02 -0.38 0.49 7 1 0.00 0.02 0.03 0.00 0.03 0.06 0.02 -0.31 -0.49 8 1 0.00 0.11 -0.14 0.00 -0.38 0.48 0.00 0.04 -0.04 9 1 0.00 0.02 0.03 0.01 -0.41 -0.64 0.00 -0.04 -0.07 10 1 0.01 -0.58 0.71 0.00 -0.10 0.12 0.00 -0.05 0.05 11 1 0.00 -0.16 -0.28 0.00 0.02 0.03 0.00 0.03 0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.06 -0.07 0.00 0.02 -0.03 0.00 0.01 -0.01 15 1 0.00 0.03 0.05 0.00 -0.04 -0.05 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3051.9265 3070.8400 3094.8592 Red. masses -- 1.0958 1.0954 1.0963 Frc consts -- 6.0134 6.0860 6.1866 IR Inten -- 11.4370 27.2071 45.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 0.07 2 6 0.00 0.02 0.04 0.00 0.02 0.07 0.00 0.00 0.03 3 6 0.00 0.01 -0.08 0.00 0.00 0.04 0.00 0.00 0.01 4 6 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 5 1 0.07 0.05 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 6 1 0.00 0.04 -0.04 0.00 -0.10 0.11 0.00 -0.10 0.12 7 1 0.01 -0.10 -0.16 0.00 0.08 0.12 0.00 0.07 0.11 8 1 0.00 -0.43 0.51 0.00 0.19 -0.22 0.00 0.06 -0.07 9 1 -0.01 0.28 0.40 0.00 -0.19 -0.28 0.00 -0.04 -0.06 10 1 0.00 0.04 -0.03 0.00 0.16 -0.18 0.00 0.12 -0.14 11 1 0.00 -0.28 -0.43 -0.01 -0.40 -0.61 0.00 -0.16 -0.24 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 14 1 0.00 -0.02 0.03 0.01 -0.25 0.31 -0.04 0.55 -0.69 15 1 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.01 -0.10 -0.14 37 38 39 A A A Frequencies -- 3109.1538 3113.4526 3738.6341 Red. masses -- 1.1028 1.1021 1.0661 Frc consts -- 6.2808 6.2944 8.7793 IR Inten -- 74.7691 42.2965 8.1593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.09 -0.05 -0.07 -0.02 0.00 0.00 0.00 5 1 0.11 0.08 0.02 0.68 0.49 0.03 0.00 0.00 0.00 6 1 -0.03 0.44 -0.54 -0.02 0.15 -0.21 0.00 0.00 0.00 7 1 0.03 -0.34 -0.50 -0.03 0.24 0.40 0.00 0.00 0.00 8 1 0.00 0.13 -0.16 0.00 0.02 -0.03 0.00 0.00 0.00 9 1 0.00 -0.10 -0.15 0.00 0.05 0.07 0.00 0.00 0.00 10 1 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.07 -0.10 0.00 0.02 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.63 -0.77 14 1 -0.01 0.07 -0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 15 1 0.00 -0.02 -0.03 0.00 0.00 0.01 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.177501 929.416877 977.639661 X 0.999954 -0.006831 -0.006727 Y 0.006616 0.999480 -0.031556 Z 0.006939 0.031510 0.999479 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.89129 0.09319 0.08859 Rotational constants (GHZ): 18.57160 1.94180 1.84602 Zero-point vibrational energy 361931.5 (Joules/Mol) 86.50370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.96 180.87 260.80 359.53 462.75 (Kelvin) 560.59 640.91 1081.40 1169.89 1316.33 1377.72 1448.40 1532.70 1560.60 1606.93 1661.84 1796.25 1869.71 1914.27 1931.78 2005.54 2043.78 2071.41 2078.96 2183.73 2192.32 2200.81 2211.44 2227.53 4292.82 4329.12 4356.05 4378.78 4391.04 4418.25 4452.81 4473.37 4479.56 5379.05 Zero-point correction= 0.137852 (Hartree/Particle) Thermal correction to Energy= 0.144632 Thermal correction to Enthalpy= 0.145576 Thermal correction to Gibbs Free Energy= 0.107820 Sum of electronic and zero-point Energies= -233.523874 Sum of electronic and thermal Energies= -233.517095 Sum of electronic and thermal Enthalpies= -233.516151 Sum of electronic and thermal Free Energies= -233.553906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.758 23.011 79.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.982 Vibrational 88.980 17.049 14.658 Vibration 1 0.607 1.940 3.236 Vibration 2 0.611 1.927 3.011 Vibration 3 0.630 1.865 2.315 Vibration 4 0.663 1.763 1.731 Vibration 5 0.707 1.632 1.302 Vibration 6 0.758 1.492 1.002 Vibration 7 0.805 1.371 0.810 Q Log10(Q) Ln(Q) Total Bot 0.254816D-49 -49.593773 -114.193882 Total V=0 0.651335D+14 13.813804 31.807460 Vib (Bot) 0.955997D-62 -62.019544 -142.805276 Vib (Bot) 1 0.183007D+01 0.262469 0.604356 Vib (Bot) 2 0.162346D+01 0.210441 0.484559 Vib (Bot) 3 0.110755D+01 0.044363 0.102151 Vib (Bot) 4 0.781076D+00 -0.107307 -0.247083 Vib (Bot) 5 0.583899D+00 -0.233662 -0.538027 Vib (Bot) 6 0.460900D+00 -0.336394 -0.774575 Vib (Bot) 7 0.386386D+00 -0.412978 -0.950918 Vib (V=0) 0.244362D+02 1.388034 3.196066 Vib (V=0) 1 0.239715D+01 0.379695 0.874280 Vib (V=0) 2 0.219871D+01 0.342168 0.787871 Vib (V=0) 3 0.171518D+01 0.234310 0.539519 Vib (V=0) 4 0.142740D+01 0.154547 0.355858 Vib (V=0) 5 0.126873D+01 0.103368 0.238013 Vib (V=0) 6 0.118002D+01 0.071890 0.165532 Vib (V=0) 7 0.113190D+01 0.053807 0.123895 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.106371D+06 5.026824 11.574690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004366 -0.000019564 -0.000037246 2 6 -0.000020899 0.000004119 0.000035625 3 6 0.000006127 -0.000001204 -0.000029815 4 6 0.000004883 0.000005431 0.000023624 5 1 0.000001557 -0.000001890 -0.000001001 6 1 0.000004392 0.000008349 -0.000005850 7 1 -0.000006465 0.000006020 0.000000624 8 1 -0.000009762 -0.000005061 0.000007551 9 1 0.000004823 -0.000013055 0.000002715 10 1 0.000006050 0.000001772 -0.000005342 11 1 -0.000000942 0.000014889 -0.000005695 12 8 0.000048485 -0.000013992 0.000004908 13 1 -0.000021653 0.000030947 0.000000571 14 1 -0.000016880 -0.000003621 0.000005568 15 1 -0.000004082 -0.000013142 0.000003763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048485 RMS 0.000015270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033998 RMS 0.000008042 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 --- 0.00212 0.00260 0.00314 0.00363 0.03262 Eigenvalues --- 0.03784 0.04010 0.04081 0.04754 0.04770 Eigenvalues --- 0.05079 0.06070 0.07010 0.07438 0.09959 Eigenvalues --- 0.10521 0.12255 0.12625 0.13498 0.14550 Eigenvalues --- 0.15439 0.16322 0.17641 0.20496 0.24448 Eigenvalues --- 0.27718 0.29051 0.30537 0.31419 0.32254 Eigenvalues --- 0.32554 0.33426 0.33491 0.33544 0.33694 Eigenvalues --- 0.33758 0.34624 0.38405 0.50350 Angle between quadratic step and forces= 65.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018326 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89041 0.00002 0.00000 0.00010 0.00010 2.89051 R2 2.69051 -0.00002 0.00000 -0.00009 -0.00009 2.69042 R3 2.07061 -0.00001 0.00000 -0.00003 -0.00003 2.07058 R4 2.08532 -0.00001 0.00000 -0.00003 -0.00003 2.08529 R5 2.89912 0.00001 0.00000 0.00002 0.00002 2.89913 R6 2.08197 -0.00001 0.00000 -0.00003 -0.00003 2.08194 R7 2.07522 -0.00001 0.00000 -0.00004 -0.00004 2.07518 R8 2.89532 0.00002 0.00000 0.00007 0.00007 2.89539 R9 2.07703 -0.00001 0.00000 -0.00002 -0.00002 2.07702 R10 2.07754 -0.00001 0.00000 -0.00002 -0.00002 2.07753 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07090 R12 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 R13 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R14 1.83276 0.00003 0.00000 0.00006 0.00006 1.83282 A1 1.97356 0.00001 0.00000 0.00005 0.00005 1.97361 A2 1.92165 0.00000 0.00000 -0.00001 -0.00001 1.92164 A3 1.91955 -0.00001 0.00000 -0.00007 -0.00007 1.91948 A4 1.83835 -0.00001 0.00000 -0.00004 -0.00004 1.83831 A5 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A6 1.86732 0.00000 0.00000 0.00007 0.00007 1.86739 A7 1.97685 -0.00002 0.00000 -0.00016 -0.00016 1.97669 A8 1.90235 0.00001 0.00000 0.00002 0.00002 1.90238 A9 1.89306 0.00000 0.00000 -0.00002 -0.00002 1.89304 A10 1.90726 0.00001 0.00000 0.00007 0.00007 1.90733 A11 1.92300 0.00001 0.00000 0.00006 0.00006 1.92306 A12 1.85741 0.00000 0.00000 0.00004 0.00004 1.85745 A13 1.97404 0.00001 0.00000 0.00007 0.00007 1.97410 A14 1.90589 0.00000 0.00000 -0.00002 -0.00002 1.90586 A15 1.90952 0.00000 0.00000 0.00002 0.00002 1.90954 A16 1.90941 0.00000 0.00000 -0.00003 -0.00003 1.90937 A17 1.90989 -0.00001 0.00000 -0.00005 -0.00005 1.90984 A18 1.85106 0.00000 0.00000 0.00002 0.00002 1.85107 A19 1.94361 0.00000 0.00000 -0.00003 -0.00003 1.94358 A20 1.94042 0.00000 0.00000 -0.00002 -0.00002 1.94040 A21 1.93989 0.00000 0.00000 -0.00003 -0.00003 1.93986 A22 1.87977 0.00000 0.00000 0.00003 0.00003 1.87980 A23 1.88025 0.00000 0.00000 0.00003 0.00003 1.88027 A24 1.87693 0.00000 0.00000 0.00003 0.00003 1.87696 A25 1.87332 0.00002 0.00000 0.00015 0.00015 1.87347 D1 3.09374 0.00000 0.00000 0.00017 0.00017 3.09391 D2 -1.06231 0.00000 0.00000 0.00017 0.00017 -1.06214 D3 0.95317 0.00000 0.00000 0.00022 0.00022 0.95339 D4 1.04276 0.00000 0.00000 0.00019 0.00019 1.04295 D5 -3.11329 0.00000 0.00000 0.00020 0.00020 -3.11309 D6 -1.09781 0.00000 0.00000 0.00024 0.00024 -1.09757 D7 -1.01074 0.00000 0.00000 0.00015 0.00015 -1.01058 D8 1.11640 0.00000 0.00000 0.00016 0.00016 1.11656 D9 3.13188 0.00000 0.00000 0.00020 0.00020 3.13208 D10 1.07265 0.00000 0.00000 0.00021 0.00021 1.07285 D11 -3.11132 0.00000 0.00000 0.00020 0.00020 -3.11112 D12 -1.09551 0.00000 0.00000 0.00026 0.00026 -1.09525 D13 3.13373 0.00000 0.00000 -0.00003 -0.00003 3.13370 D14 -1.01892 0.00000 0.00000 -0.00005 -0.00005 -1.01897 D15 0.99994 0.00000 0.00000 -0.00003 -0.00003 0.99991 D16 1.00933 0.00000 0.00000 -0.00001 -0.00001 1.00932 D17 3.13987 0.00000 0.00000 -0.00002 -0.00002 3.13985 D18 -1.12446 0.00000 0.00000 0.00000 0.00000 -1.12446 D19 -1.02558 0.00000 0.00000 -0.00013 -0.00013 -1.02571 D20 1.10496 0.00000 0.00000 -0.00015 -0.00015 1.10481 D21 3.12382 0.00000 0.00000 -0.00013 -0.00013 3.12369 D22 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D23 -1.04656 0.00000 0.00000 0.00001 0.00001 -1.04655 D24 1.04369 0.00000 0.00000 0.00002 0.00002 1.04371 D25 1.01171 0.00000 0.00000 0.00002 0.00002 1.01173 D26 3.10806 0.00000 0.00000 0.00003 0.00003 3.10808 D27 -1.08488 0.00000 0.00000 0.00003 0.00003 -1.08484 D28 -1.00932 0.00000 0.00000 0.00005 0.00005 -1.00927 D29 1.08702 0.00000 0.00000 0.00005 0.00005 1.08708 D30 -3.10591 0.00000 0.00000 0.00006 0.00006 -3.10585 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.146660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4238 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1035 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1017 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,13) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,12) 113.0768 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.1025 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9821 -DE/DX = 0.0 ! ! A4 A(12,1,14) 105.3296 -DE/DX = 0.0 ! ! A5 A(12,1,15) 111.0925 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.9898 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.265 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9969 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.4644 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.2778 -DE/DX = 0.0 ! ! A11 A(3,2,11) 110.1799 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.4217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.104 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1992 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4073 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.4009 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4286 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0577 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3606 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.178 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1475 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7031 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7302 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5402 -DE/DX = 0.0 ! ! A25 A(1,12,13) 107.3336 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.2582 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -60.8656 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 54.6126 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 59.7456 -DE/DX = 0.0 ! ! D5 D(14,1,2,10) -178.3783 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -62.9 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.911 -DE/DX = 0.0 ! ! D8 D(15,1,2,10) 63.9651 -DE/DX = 0.0 ! ! D9 D(15,1,2,11) 179.4434 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 61.458 -DE/DX = 0.0 ! ! D11 D(14,1,12,13) -178.2657 -DE/DX = 0.0 ! ! D12 D(15,1,12,13) -62.7681 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.5494 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -58.3797 -DE/DX = 0.0 ! ! D15 D(1,2,3,9) 57.2923 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 57.8304 -DE/DX = 0.0 ! ! D17 D(10,2,3,8) 179.9014 -DE/DX = 0.0 ! ! D18 D(10,2,3,9) -64.4267 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) -58.7615 -DE/DX = 0.0 ! ! D20 D(11,2,3,8) 63.3094 -DE/DX = 0.0 ! ! D21 D(11,2,3,9) 178.9814 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9247 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) -59.9635 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) 59.7992 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 57.9668 -DE/DX = 0.0 ! ! D26 D(8,3,4,6) 178.0785 -DE/DX = 0.0 ! ! D27 D(8,3,4,7) -62.1588 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -57.83 -DE/DX = 0.0 ! ! D29 D(9,3,4,6) 62.2817 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 9.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:35:05 2019.