Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359587/Gau-27759.inp" -scrdir="/scratch/webmo-13362/359587/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27760. 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 7-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- S-2-butanol (C4H10O) -------------------- 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 O 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53476 B2 1.53806 B3 1.53577 B4 1.11474 B5 1.11422 B6 1.11443 B7 1.11837 B8 1.4106 B9 0.94201 B10 1.11615 B11 1.11637 B12 1.11435 B13 1.1147 B14 1.1141 A1 112.625 A2 111.96293 A3 111.10276 A4 111.06336 A5 111.06532 A6 109.89412 A7 109.57287 A8 107.31032 A9 109.52703 A10 108.74941 A11 111.05635 A12 110.96187 A13 111.56732 D1 -175.0249 D2 -179.99472 D3 -59.8293 D4 60.39737 D5 -53.39202 D6 64.12775 D7 55.11732 D8 122.08735 D9 -121.10137 D10 58.97259 D11 178.71367 D12 -61.53319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,13) 1.1144 estimate D2E/DX2 ! ! R3 R(1,14) 1.1147 estimate D2E/DX2 ! ! R4 R(1,15) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.5381 estimate D2E/DX2 ! ! R6 R(2,11) 1.1161 estimate D2E/DX2 ! ! R7 R(2,12) 1.1164 estimate D2E/DX2 ! ! R8 R(3,4) 1.5358 estimate D2E/DX2 ! ! R9 R(3,8) 1.1184 estimate D2E/DX2 ! ! R10 R(3,9) 1.4106 estimate D2E/DX2 ! ! R11 R(4,5) 1.1147 estimate D2E/DX2 ! ! R12 R(4,6) 1.1142 estimate D2E/DX2 ! ! R13 R(4,7) 1.1144 estimate D2E/DX2 ! ! R14 R(9,10) 0.942 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.0564 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.9619 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.5673 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.685 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.9683 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.4257 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.625 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.527 estimate D2E/DX2 ! ! A9 A(1,2,12) 108.7494 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.484 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.1381 estimate D2E/DX2 ! ! A12 A(11,2,12) 107.1643 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.9629 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.8941 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.5729 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.2758 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.8304 estimate D2E/DX2 ! ! A18 A(8,3,9) 107.1802 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.1028 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.0634 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.0653 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.9433 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.5005 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.0116 estimate D2E/DX2 ! ! A25 A(3,9,10) 107.3103 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 58.9726 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -178.9401 estimate D2E/DX2 ! ! D3 D(13,1,2,12) -62.1288 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 178.7137 estimate D2E/DX2 ! ! D5 D(14,1,2,11) -59.199 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 57.6123 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -61.5332 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 60.5542 estimate D2E/DX2 ! ! D9 D(15,1,2,12) 177.3654 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.0249 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -53.392 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 64.1277 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 62.8634 estimate D2E/DX2 ! ! D14 D(11,2,3,8) -175.5037 estimate D2E/DX2 ! ! D15 D(11,2,3,9) -57.9839 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -54.1456 estimate D2E/DX2 ! ! D17 D(12,2,3,8) 67.4873 estimate D2E/DX2 ! ! D18 D(12,2,3,9) -174.993 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -179.9947 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -59.8293 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.3974 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 58.0177 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 178.1832 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -61.5902 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -58.718 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 61.4474 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -178.326 estimate D2E/DX2 ! ! D28 D(2,3,9,10) 55.1173 estimate D2E/DX2 ! ! D29 D(4,3,9,10) -67.6099 estimate D2E/DX2 ! ! D30 D(8,3,9,10) 174.323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.534763 3 6 0 1.419697 0.000000 2.126453 4 6 0 1.404016 -0.123520 3.657165 5 1 0 2.439265 -0.121974 4.070575 6 1 0 0.847688 0.722852 4.121537 7 1 0 0.916686 -1.073205 3.977423 8 1 0 2.012228 -0.844181 1.693990 9 8 0 2.079003 1.195875 1.772908 10 1 0 1.536247 1.910469 2.059551 11 1 0 -0.558807 0.891252 1.907836 12 1 0 -0.546061 -0.905167 1.893596 13 1 0 0.536038 -0.891151 -0.400372 14 1 0 -1.040668 -0.023368 -0.398781 15 1 0 0.493855 0.910825 -0.409536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534763 0.000000 3 C 2.556823 1.538063 0.000000 4 C 3.919359 2.547765 1.535768 0.000000 5 H 4.747049 3.520687 2.198638 1.114743 0.000000 6 H 4.269445 2.816468 2.197742 1.114221 1.802621 7 H 4.220424 2.821112 2.197927 1.114431 1.797712 8 H 2.762482 2.187934 1.118373 2.177918 2.520337 9 O 2.982545 2.410204 1.410601 2.397256 2.673161 10 H 3.201827 2.507060 1.915189 2.589781 2.998413 11 H 2.178631 1.116145 2.180964 2.818260 3.833081 12 H 2.168690 1.116366 2.176639 2.742982 3.776878 13 H 1.114354 2.196868 2.821320 4.219745 4.919682 14 H 1.114703 2.195934 3.525727 4.736793 5.665228 15 H 1.114098 2.203132 2.849215 4.293754 4.992263 6 7 8 9 10 6 H 0.000000 7 H 1.803150 0.000000 8 H 3.115241 2.542977 0.000000 9 O 2.693686 3.370399 2.042673 0.000000 10 H 2.477162 3.600611 2.819270 0.942015 0.000000 11 H 2.628129 3.212377 3.109289 2.658767 2.334753 12 H 3.091393 2.551510 2.566789 3.364507 3.505903 13 H 4.811423 4.398082 2.562751 3.385198 3.860144 14 H 4.955402 4.907602 3.791253 3.991883 4.052605 15 H 4.548753 4.833278 3.132144 2.712381 2.860465 11 12 13 14 15 11 H 0.000000 12 H 1.796521 0.000000 13 H 3.115039 2.536419 0.000000 14 H 2.527687 2.505434 1.799736 0.000000 15 H 2.545328 3.111859 1.802493 1.796550 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 2.067783 -0.054570 0.122948 2 6 0 0.723785 -0.656227 -0.309687 3 6 0 -0.476743 0.037680 0.355792 4 6 0 -1.803978 -0.652763 0.008922 5 1 0 -2.663671 -0.138682 0.498107 6 1 0 -1.982145 -0.648442 -1.090953 7 1 0 -1.806528 -1.712335 0.354260 8 1 0 -0.344022 0.045882 1.466232 9 8 0 -0.539024 1.382197 -0.066331 10 1 0 -0.562017 1.379537 -1.008062 11 1 0 0.624698 -0.588612 -1.419367 12 1 0 0.713637 -1.740337 -0.043465 13 1 0 2.201716 -0.126268 1.226898 14 1 0 2.918273 -0.592078 -0.356964 15 1 0 2.147165 1.019040 -0.163884 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1227302 3.3846666 2.6772495 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 192.8496083770 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.92D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327638. 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(RHF) = -232.143344914 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2726830770D-01 E2= -0.8570919860D-01 alpha-beta T2 = 0.1698813079D+00 E2= -0.5357378896D+00 beta-beta T2 = 0.2726830770D-01 E2= -0.8570919860D-01 ANorm= 0.1106534194D+01 E2 = -0.7071562868D+00 EUMP2 = -0.23285050120086D+03 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=11305419. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-03 Max=2.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.58D-04 Max=2.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=8.13D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-05 Max=1.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.75D-06 Max=3.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-06 Max=8.98D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-07 Max=1.86D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.82D-08 Max=4.40D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=9.19D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-09 Max=2.39D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.38D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.48D-10 Max=1.53D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.44D-11 Max=3.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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 -- -20.55252 -11.28226 -11.23022 -11.22280 -11.22064 Alpha occ. eigenvalues -- -1.36498 -1.05369 -0.97837 -0.85962 -0.80233 Alpha occ. eigenvalues -- -0.65375 -0.64609 -0.61227 -0.57672 -0.55867 Alpha occ. eigenvalues -- -0.52892 -0.51343 -0.49407 -0.48100 -0.45801 Alpha occ. eigenvalues -- -0.42418 Alpha virt. eigenvalues -- 0.21424 0.25263 0.26199 0.29028 0.29496 Alpha virt. eigenvalues -- 0.31450 0.32211 0.32685 0.33523 0.34908 Alpha virt. eigenvalues -- 0.41673 0.42556 0.43532 0.44799 0.69476 Alpha virt. eigenvalues -- 0.71986 0.76153 0.78926 0.81358 0.83721 Alpha virt. eigenvalues -- 0.88655 0.90458 0.93493 0.99791 1.02737 Alpha virt. eigenvalues -- 1.10487 1.10961 1.13017 1.14771 1.15912 Alpha virt. eigenvalues -- 1.16456 1.16909 1.18700 1.18827 1.20707 Alpha virt. eigenvalues -- 1.22475 1.24892 1.29714 1.36266 1.43546 Alpha virt. eigenvalues -- 1.57449 1.61698 1.67372 1.75238 1.85416 Alpha virt. eigenvalues -- 1.92100 1.94324 2.01815 2.09793 2.15726 Alpha virt. eigenvalues -- 2.18601 2.20898 2.24246 2.30005 2.32750 Alpha virt. eigenvalues -- 2.42298 2.48910 2.51418 2.56486 2.57119 Alpha virt. eigenvalues -- 2.61634 2.68726 2.71278 2.82597 2.88053 Alpha virt. eigenvalues -- 2.93726 3.04971 3.11341 3.24694 4.19891 Alpha virt. eigenvalues -- 4.56873 4.66709 4.80841 4.96432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112735 0.324925 -0.053161 0.004706 -0.000096 -0.000082 2 C 0.324925 5.158941 0.358632 -0.071834 0.004568 -0.005302 3 C -0.053161 0.358632 4.756800 0.361508 -0.032423 -0.033412 4 C 0.004706 -0.071834 0.361508 5.165340 0.388117 0.379075 5 H -0.000096 0.004568 -0.032423 0.388117 0.518354 -0.026653 6 H -0.000082 -0.005302 -0.033412 0.379075 -0.026653 0.558771 7 H -0.000156 -0.000254 -0.034507 0.372178 -0.024652 -0.025058 8 H -0.004239 -0.047594 0.408949 -0.047967 -0.003255 0.003879 9 O -0.000458 -0.057286 0.210310 -0.058289 0.000908 -0.000634 10 H -0.000337 -0.005350 -0.026753 -0.003730 -0.000304 0.003540 11 H -0.041294 0.386541 -0.037462 -0.004228 -0.000107 0.002628 12 H -0.038334 0.384982 -0.038117 -0.001289 -0.000071 0.000377 13 H 0.389949 -0.038541 -0.003986 -0.000057 0.000000 0.000001 14 H 0.390554 -0.037060 0.004132 -0.000072 0.000001 0.000001 15 H 0.389260 -0.034857 -0.005475 0.000062 0.000000 0.000002 7 8 9 10 11 12 1 C -0.000156 -0.004239 -0.000458 -0.000337 -0.041294 -0.038334 2 C -0.000254 -0.047594 -0.057286 -0.005350 0.386541 0.384982 3 C -0.034507 0.408949 0.210310 -0.026753 -0.037462 -0.038117 4 C 0.372178 -0.047967 -0.058289 -0.003730 -0.004228 -0.001289 5 H -0.024652 -0.003255 0.000908 -0.000304 -0.000107 -0.000071 6 H -0.025058 0.003879 -0.000634 0.003540 0.002628 0.000377 7 H 0.556283 0.000190 0.003380 -0.000063 0.000408 0.000194 8 H 0.000190 0.546211 -0.036661 0.005884 0.004064 0.000442 9 O 0.003380 -0.036661 8.408686 0.259665 -0.001697 0.003274 10 H -0.000063 0.005884 0.259665 0.330763 0.004893 0.000060 11 H 0.000408 0.004064 -0.001697 0.004893 0.572731 -0.025729 12 H 0.000194 0.000442 0.003274 0.000060 -0.025729 0.560559 13 H 0.000008 0.002800 0.000103 0.000046 0.003859 -0.002223 14 H -0.000003 -0.000085 0.000032 -0.000043 -0.002470 -0.003029 15 H -0.000008 0.000168 0.005603 0.000217 -0.002198 0.003804 13 14 15 1 C 0.389949 0.390554 0.389260 2 C -0.038541 -0.037060 -0.034857 3 C -0.003986 0.004132 -0.005475 4 C -0.000057 -0.000072 0.000062 5 H 0.000000 0.000001 0.000000 6 H 0.000001 0.000001 0.000002 7 H 0.000008 -0.000003 -0.000008 8 H 0.002800 -0.000085 0.000168 9 O 0.000103 0.000032 0.005603 10 H 0.000046 -0.000043 0.000217 11 H 0.003859 -0.002470 -0.002198 12 H -0.002223 -0.003029 0.003804 13 H 0.544721 -0.027069 -0.025447 14 H -0.027069 0.546582 -0.027513 15 H -0.025447 -0.027513 0.522714 Mulliken charges: 1 1 C -0.473971 2 C -0.320510 3 C 0.164964 4 C -0.483521 5 H 0.175613 6 H 0.142866 7 H 0.152058 8 H 0.167215 9 O -0.736936 10 H 0.431513 11 H 0.140060 12 H 0.155101 13 H 0.155838 14 H 0.156041 15 H 0.173668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011576 2 C -0.025349 3 C 0.332179 4 C -0.012983 9 O -0.305423 Electronic spatial extent (au): = 525.5969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0639 Y= -1.4099 Z= -0.9956 Tot= 1.7271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3137 YY= -36.6120 ZZ= -30.9022 XY= 0.5821 XZ= 0.4735 YZ= -2.4867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3711 YY= -2.6694 ZZ= 3.0404 XY= 0.5821 XZ= 0.4735 YZ= -2.4867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5411 YYY= 1.1170 ZZZ= -2.2878 XYY= 1.1438 XXY= 1.9335 XXZ= -0.4621 XZZ= -2.3342 YZZ= 5.2678 YYZ= -3.3082 XYZ= 1.2507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.8623 YYYY= -172.8133 ZZZZ= -70.7479 XXXY= -7.5448 XXXZ= -4.3438 YYYX= 0.1210 YYYZ= -9.5242 ZZZX= 3.4775 ZZZY= -4.7954 XXYY= -107.0828 XXZZ= -88.5234 YYZZ= -37.6789 XXYZ= -0.6432 YYXZ= 0.9680 ZZXY= -3.2990 N-N= 1.928496083770D+02 E-N=-9.285009707186D+02 KE= 2.315441747754D+02 Calling FoFJK, ICntrl= 10002127 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 -0.001656479 0.002962607 -0.010927539 2 6 -0.004863472 -0.010386294 -0.001446441 3 6 -0.011465752 -0.007498336 0.011863416 4 6 0.000965113 -0.009282840 0.009935511 5 1 -0.012194912 0.001431628 -0.007162743 6 1 0.005215783 -0.008708825 -0.006595652 7 1 0.004333796 0.010857562 -0.002962531 8 1 -0.006733312 0.012956044 0.003568030 9 8 0.032237143 -0.016608187 -0.020471445 10 1 -0.018933916 0.024371286 0.010879967 11 1 0.006571519 -0.009272053 -0.001069517 12 1 0.005001181 0.010845091 -0.002202601 13 1 -0.005937063 0.010422935 0.005156275 14 1 0.012066352 -0.000294778 0.004933089 15 1 -0.004605981 -0.011795841 0.006502181 ------------------------------------------------------------------- Cartesian Forces: Max 0.032237143 RMS 0.010671531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032707258 RMS 0.006716770 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 --- 0.00262 0.00293 0.00306 0.01552 0.03491 Eigenvalues --- 0.04212 0.04795 0.04808 0.05410 0.05449 Eigenvalues --- 0.05471 0.05484 0.07435 0.08269 0.12166 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16638 0.19764 0.21931 Eigenvalues --- 0.28691 0.28897 0.28988 0.31729 0.31935 Eigenvalues --- 0.31958 0.32103 0.32107 0.32135 0.32143 Eigenvalues --- 0.32157 0.32170 0.43908 0.59529 RFO step: Lambda=-9.88499203D-03 EMin= 2.62447037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03593842 RMS(Int)= 0.00072940 Iteration 2 RMS(Cart)= 0.00113275 RMS(Int)= 0.00036898 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00036898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90028 -0.00566 0.00000 -0.01889 -0.01889 2.88139 R2 2.10582 -0.01304 0.00000 -0.03937 -0.03937 2.06645 R3 2.10648 -0.01302 0.00000 -0.03935 -0.03935 2.06713 R4 2.10534 -0.01408 0.00000 -0.04245 -0.04245 2.06289 R5 2.90652 -0.00643 0.00000 -0.02168 -0.02168 2.88484 R6 2.10921 -0.01105 0.00000 -0.03354 -0.03354 2.07567 R7 2.10963 -0.01195 0.00000 -0.03629 -0.03629 2.07334 R8 2.90218 -0.00629 0.00000 -0.02104 -0.02104 2.88114 R9 2.11342 -0.01473 0.00000 -0.04501 -0.04501 2.06841 R10 2.66565 0.01520 0.00000 0.03386 0.03386 2.69951 R11 2.10656 -0.01398 0.00000 -0.04225 -0.04225 2.06431 R12 2.10557 -0.01197 0.00000 -0.03611 -0.03611 2.06946 R13 2.10597 -0.01200 0.00000 -0.03622 -0.03622 2.06975 R14 1.78015 0.03271 0.00000 0.05405 0.05405 1.83420 A1 1.93830 -0.00061 0.00000 -0.00624 -0.00630 1.93200 A2 1.93665 0.00034 0.00000 0.00526 0.00528 1.94193 A3 1.94722 -0.00193 0.00000 -0.01197 -0.01202 1.93520 A4 1.87946 0.00030 0.00000 0.00295 0.00296 1.88242 A5 1.88440 0.00055 0.00000 -0.00288 -0.00300 1.88140 A6 1.87493 0.00149 0.00000 0.01379 0.01381 1.88875 A7 1.96568 -0.00026 0.00000 0.00139 0.00126 1.96693 A8 1.91161 0.00149 0.00000 0.00671 0.00661 1.91822 A9 1.89804 0.00125 0.00000 0.02249 0.02232 1.92035 A10 1.91086 -0.00217 0.00000 -0.02812 -0.02811 1.88274 A11 1.90482 0.00046 0.00000 0.00923 0.00900 1.91382 A12 1.87037 -0.00079 0.00000 -0.01202 -0.01210 1.85827 A13 1.95412 -0.00273 0.00000 0.00608 0.00443 1.95855 A14 1.91801 -0.00078 0.00000 -0.02808 -0.02778 1.89023 A15 1.91241 0.00297 0.00000 0.03657 0.03522 1.94762 A16 1.90722 0.00082 0.00000 -0.00728 -0.00686 1.90036 A17 1.89945 0.00406 0.00000 0.04647 0.04534 1.94478 A18 1.87065 -0.00438 0.00000 -0.05591 -0.05524 1.81541 A19 1.93911 -0.00286 0.00000 -0.01617 -0.01630 1.92281 A20 1.93842 -0.00252 0.00000 -0.01897 -0.01908 1.91934 A21 1.93846 0.00190 0.00000 0.01457 0.01464 1.95309 A22 1.88397 0.00200 0.00000 0.00531 0.00500 1.88896 A23 1.87624 0.00155 0.00000 0.01690 0.01695 1.89319 A24 1.88516 0.00016 0.00000 -0.00037 -0.00029 1.88486 A25 1.87292 -0.00121 0.00000 -0.00710 -0.00710 1.86582 D1 1.02927 0.00080 0.00000 0.02515 0.02526 1.05453 D2 -3.12309 -0.00108 0.00000 -0.00508 -0.00508 -3.12817 D3 -1.08435 -0.00048 0.00000 -0.00295 -0.00295 -1.08730 D4 3.11914 0.00100 0.00000 0.02821 0.02829 -3.13575 D5 -1.03322 -0.00088 0.00000 -0.00201 -0.00205 -1.03527 D6 1.00552 -0.00028 0.00000 0.00011 0.00008 1.00561 D7 -1.07396 0.00183 0.00000 0.04122 0.04126 -1.03270 D8 1.05687 -0.00005 0.00000 0.01099 0.01092 1.06778 D9 3.09561 0.00055 0.00000 0.01312 0.01305 3.10866 D10 -3.05476 0.00136 0.00000 -0.00681 -0.00673 -3.06149 D11 -0.93187 0.00002 0.00000 -0.03153 -0.03141 -0.96328 D12 1.11924 -0.00401 0.00000 -0.09436 -0.09449 1.02475 D13 1.09717 0.00117 0.00000 0.00375 0.00378 1.10095 D14 -3.06312 -0.00016 0.00000 -0.02098 -0.02090 -3.08402 D15 -1.01201 -0.00419 0.00000 -0.08381 -0.08399 -1.09600 D16 -0.94502 0.00309 0.00000 0.02895 0.02901 -0.91601 D17 1.17787 0.00175 0.00000 0.00423 0.00433 1.18220 D18 -3.05420 -0.00227 0.00000 -0.05860 -0.05876 -3.11296 D19 -3.14150 -0.00138 0.00000 -0.01556 -0.01586 3.12582 D20 -1.04422 -0.00246 0.00000 -0.03239 -0.03249 -1.07671 D21 1.05413 -0.00268 0.00000 -0.03580 -0.03601 1.01812 D22 1.01260 0.00085 0.00000 0.02101 0.02090 1.03350 D23 3.10988 -0.00023 0.00000 0.00418 0.00427 3.11415 D24 -1.07495 -0.00046 0.00000 0.00077 0.00075 -1.07420 D25 -1.02482 0.00336 0.00000 0.06583 0.06596 -0.95887 D26 1.07246 0.00227 0.00000 0.04901 0.04933 1.12179 D27 -3.11238 0.00205 0.00000 0.04559 0.04581 -3.06657 D28 0.96198 0.00142 0.00000 0.05276 0.05364 1.01562 D29 -1.18001 0.00030 0.00000 -0.00776 -0.00888 -1.18889 D30 3.04251 -0.00041 0.00000 0.00694 0.00717 3.04968 Item Value Threshold Converged? Maximum Force 0.032707 0.000450 NO RMS Force 0.006717 0.000300 NO Maximum Displacement 0.104962 0.001800 NO RMS Displacement 0.036115 0.001200 NO Predicted change in Energy=-5.319876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001770 0.004520 0.015033 2 6 0 -0.004810 -0.025885 1.539479 3 6 0 1.400102 0.012685 2.135481 4 6 0 1.386557 -0.130877 3.653282 5 1 0 2.407232 -0.114994 4.042231 6 1 0 0.835633 0.701983 4.102837 7 1 0 0.908517 -1.063610 3.971221 8 1 0 1.978095 -0.812063 1.706806 9 8 0 2.111936 1.182349 1.728236 10 1 0 1.587185 1.946532 2.015903 11 1 0 -0.559830 0.838511 1.928379 12 1 0 -0.532156 -0.919825 1.895208 13 1 0 0.539948 -0.858621 -0.386388 14 1 0 -1.015455 -0.018039 -0.386608 15 1 0 0.494465 0.906040 -0.353993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524764 0.000000 3 C 2.540020 1.526592 0.000000 4 C 3.895231 2.532802 1.524635 0.000000 5 H 4.692425 3.477018 2.160164 1.092388 0.000000 6 H 4.229885 2.794090 2.159686 1.095113 1.772300 7 H 4.196966 2.797215 2.184035 1.095262 1.775123 8 H 2.726677 2.139623 1.094554 2.145390 2.474727 9 O 2.962288 2.444601 1.428520 2.440602 2.669245 10 H 3.207559 2.579119 1.946552 2.652714 3.004725 11 H 2.161441 1.098395 2.136870 2.775505 3.765767 12 H 2.162071 1.097162 2.158918 2.719324 3.727930 13 H 1.093520 2.167758 2.803366 4.191097 4.863373 14 H 1.093879 2.175150 3.492391 4.701394 5.598107 15 H 1.091635 2.168639 2.795665 4.234297 4.901833 6 7 8 9 10 6 H 0.000000 7 H 1.771992 0.000000 8 H 3.055899 2.516912 0.000000 9 O 2.738325 3.394633 1.999013 0.000000 10 H 2.543427 3.653056 2.803248 0.970615 0.000000 11 H 2.587320 3.153937 3.035548 2.701225 2.417653 12 H 3.061818 2.531016 2.519616 3.382046 3.566816 13 H 4.761938 4.377970 2.540058 3.332917 3.838827 14 H 4.909182 4.877045 3.738208 3.961574 4.050350 15 H 4.474524 4.770580 3.065930 2.651082 2.809460 11 12 13 14 15 11 H 0.000000 12 H 1.758866 0.000000 13 H 3.073746 2.521674 0.000000 14 H 2.510067 2.500696 1.768010 0.000000 15 H 2.515018 3.073538 1.765544 1.770549 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 2.049522 -0.059081 0.114685 2 6 0 0.717955 -0.684672 -0.285903 3 6 0 -0.479846 0.037223 0.326161 4 6 0 -1.797323 -0.662233 0.010678 5 1 0 -2.628397 -0.128089 0.476850 6 1 0 -1.963355 -0.676558 -1.071681 7 1 0 -1.806108 -1.697506 0.368074 8 1 0 -0.345448 0.066427 1.412040 9 8 0 -0.515231 1.413445 -0.055192 10 1 0 -0.548945 1.436800 -1.024939 11 1 0 0.605674 -0.657740 -1.378211 12 1 0 0.698009 -1.742964 0.002866 13 1 0 2.180800 -0.091453 1.199814 14 1 0 2.890356 -0.590163 -0.340861 15 1 0 2.097409 0.986269 -0.196147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9487248 3.4603003 2.6810364 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 193.4977587718 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.88D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004611 0.000193 0.002392 Ang= 0.60 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327787. 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(RHF) = -232.148119976 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2726133943D-01 E2= -0.8600168939D-01 alpha-beta T2 = 0.1683881668D+00 E2= -0.5352276161D+00 beta-beta T2 = 0.2726133943D-01 E2= -0.8600168939D-01 ANorm= 0.1105852995D+01 E2 = -0.7072309949D+00 EUMP2 = -0.23285535097044D+03 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=11305577. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-03 Max=2.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=9.22D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=1.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.37D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=1.00D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.78D-07 Max=1.80D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.34D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-08 Max=8.18D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-09 Max=1.66D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.70D-10 Max=5.47D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-10 Max=1.35D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.95D-11 Max=3.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.001150178 0.000775275 -0.001052632 2 6 0.000876473 0.001790534 -0.001959840 3 6 -0.003096785 -0.006874213 0.002222240 4 6 0.001141212 0.001826831 0.000122184 5 1 0.000353461 0.000505993 -0.000083763 6 1 -0.000549639 0.000403732 0.000688452 7 1 -0.000063985 0.000512397 -0.001512862 8 1 0.001394733 -0.000612546 -0.000539170 9 8 0.002104939 -0.000751153 -0.001726123 10 1 -0.001642723 0.002524266 0.001812267 11 1 -0.001379264 0.000331054 0.000673173 12 1 0.001153235 0.000191872 0.000708375 13 1 0.000312064 -0.000464546 -0.000043468 14 1 -0.000112228 -0.000121720 0.000189697 15 1 0.000658686 -0.000037776 0.000501470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874213 RMS 0.001559963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412634 RMS 0.000809166 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.85D-03 DEPred=-5.32D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9190D-01 Trust test= 9.12D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00293 0.00306 0.01546 0.03477 Eigenvalues --- 0.04387 0.04768 0.04796 0.05428 0.05453 Eigenvalues --- 0.05524 0.05663 0.07501 0.08269 0.12242 Eigenvalues --- 0.15847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16154 0.17237 0.20583 0.21907 Eigenvalues --- 0.28577 0.28764 0.29025 0.31406 0.31826 Eigenvalues --- 0.31984 0.32055 0.32106 0.32122 0.32149 Eigenvalues --- 0.32164 0.33159 0.43288 0.57004 RFO step: Lambda=-4.66398962D-04 EMin= 2.63947711D-03 Quartic linear search produced a step of -0.01740. Iteration 1 RMS(Cart)= 0.03491514 RMS(Int)= 0.00046391 Iteration 2 RMS(Cart)= 0.00069295 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88139 0.00041 0.00033 0.00038 0.00071 2.88209 R2 2.06645 0.00054 0.00068 -0.00044 0.00025 2.06670 R3 2.06713 0.00004 0.00068 -0.00196 -0.00127 2.06586 R4 2.06289 0.00010 0.00074 -0.00194 -0.00120 2.06169 R5 2.88484 -0.00001 0.00038 -0.00117 -0.00080 2.88405 R6 2.07567 0.00120 0.00058 0.00190 0.00248 2.07815 R7 2.07334 -0.00048 0.00063 -0.00339 -0.00276 2.07058 R8 2.88114 -0.00110 0.00037 -0.00483 -0.00446 2.87668 R9 2.06841 0.00141 0.00078 0.00198 0.00276 2.07117 R10 2.69951 0.00166 -0.00059 0.00548 0.00489 2.70440 R11 2.06431 0.00031 0.00074 -0.00129 -0.00055 2.06376 R12 2.06946 0.00087 0.00063 0.00074 0.00137 2.07083 R13 2.06975 -0.00085 0.00063 -0.00449 -0.00386 2.06588 R14 1.83420 0.00341 -0.00094 0.00845 0.00751 1.84171 A1 1.93200 -0.00014 0.00011 -0.00211 -0.00200 1.92999 A2 1.94193 -0.00005 -0.00009 0.00113 0.00104 1.94297 A3 1.93520 -0.00074 0.00021 -0.00543 -0.00523 1.92997 A4 1.88242 0.00016 -0.00005 0.00164 0.00159 1.88401 A5 1.88140 0.00022 0.00005 -0.00108 -0.00104 1.88036 A6 1.88875 0.00061 -0.00024 0.00614 0.00590 1.89465 A7 1.96693 0.00046 -0.00002 0.00302 0.00299 1.96992 A8 1.91822 -0.00032 -0.00012 0.00246 0.00232 1.92054 A9 1.92035 0.00075 -0.00039 0.00631 0.00593 1.92628 A10 1.88274 0.00042 0.00049 0.00449 0.00496 1.88770 A11 1.91382 -0.00124 -0.00016 -0.01238 -0.01253 1.90129 A12 1.85827 -0.00012 0.00021 -0.00440 -0.00419 1.85408 A13 1.95855 0.00150 -0.00008 0.00536 0.00513 1.96368 A14 1.89023 0.00008 0.00048 0.01091 0.01127 1.90150 A15 1.94762 -0.00067 -0.00061 -0.00916 -0.00978 1.93785 A16 1.90036 0.00022 0.00012 0.01128 0.01128 1.91163 A17 1.94478 -0.00152 -0.00079 -0.01384 -0.01462 1.93016 A18 1.81541 0.00036 0.00096 -0.00376 -0.00271 1.81270 A19 1.92281 -0.00005 0.00028 -0.00022 0.00006 1.92287 A20 1.91934 0.00089 0.00033 0.00453 0.00487 1.92420 A21 1.95309 -0.00202 -0.00025 -0.01265 -0.01290 1.94019 A22 1.88896 -0.00018 -0.00009 0.00131 0.00122 1.89019 A23 1.89319 0.00105 -0.00029 0.00707 0.00677 1.89995 A24 1.88486 0.00037 0.00001 0.00039 0.00040 1.88526 A25 1.86582 -0.00050 0.00012 -0.00343 -0.00331 1.86251 D1 1.05453 -0.00048 -0.00044 0.01957 0.01913 1.07365 D2 -3.12817 0.00014 0.00009 0.02899 0.02909 -3.09909 D3 -1.08730 0.00025 0.00005 0.02883 0.02889 -1.05841 D4 -3.13575 -0.00041 -0.00049 0.02098 0.02048 -3.11527 D5 -1.03527 0.00022 0.00004 0.03041 0.03045 -1.00482 D6 1.00561 0.00032 0.00000 0.03024 0.03024 1.03585 D7 -1.03270 -0.00017 -0.00072 0.02583 0.02511 -1.00759 D8 1.06778 0.00045 -0.00019 0.03526 0.03507 1.10285 D9 3.10866 0.00056 -0.00023 0.03510 0.03487 -3.13966 D10 -3.06149 -0.00111 0.00012 -0.06828 -0.06818 -3.12967 D11 -0.96328 0.00015 0.00055 -0.04364 -0.04305 -1.00633 D12 1.02475 0.00026 0.00164 -0.04676 -0.04511 0.97964 D13 1.10095 -0.00129 -0.00007 -0.07637 -0.07647 1.02448 D14 -3.08402 -0.00003 0.00036 -0.05173 -0.05134 -3.13536 D15 -1.09600 0.00009 0.00146 -0.05485 -0.05340 -1.14940 D16 -0.91601 -0.00073 -0.00050 -0.06708 -0.06762 -0.98363 D17 1.18220 0.00053 -0.00008 -0.04245 -0.04249 1.13971 D18 -3.11296 0.00065 0.00102 -0.04556 -0.04455 3.12568 D19 3.12582 0.00069 0.00028 0.04242 0.04273 -3.11463 D20 -1.07671 0.00099 0.00057 0.04674 0.04733 -1.02938 D21 1.01812 0.00073 0.00063 0.04204 0.04269 1.06081 D22 1.03350 -0.00051 -0.00036 0.01789 0.01748 1.05098 D23 3.11415 -0.00021 -0.00007 0.02220 0.02209 3.13624 D24 -1.07420 -0.00046 -0.00001 0.01750 0.01745 -1.05676 D25 -0.95887 -0.00023 -0.00115 0.02347 0.02233 -0.93653 D26 1.12179 0.00007 -0.00086 0.02778 0.02694 1.14873 D27 -3.06657 -0.00019 -0.00080 0.02308 0.02230 -3.04427 D28 1.01562 0.00057 -0.00093 0.02396 0.02309 1.03871 D29 -1.18889 0.00028 0.00015 0.03477 0.03488 -1.15401 D30 3.04968 0.00055 -0.00012 0.03030 0.03016 3.07984 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.110556 0.001800 NO RMS Displacement 0.034842 0.001200 NO Predicted change in Energy=-2.469611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000984 0.026194 0.014186 2 6 0 -0.005112 -0.048326 1.537496 3 6 0 1.398220 -0.017690 2.136596 4 6 0 1.385359 -0.109199 3.656064 5 1 0 2.404427 -0.056490 4.045161 6 1 0 0.811308 0.721805 4.081216 7 1 0 0.926948 -1.043309 3.991361 8 1 0 1.979447 -0.850427 1.724314 9 8 0 2.114134 1.145170 1.708469 10 1 0 1.598860 1.916962 2.006223 11 1 0 -0.574246 0.795213 1.954494 12 1 0 -0.515361 -0.957922 1.873426 13 1 0 0.526220 -0.832351 -0.411289 14 1 0 -1.018132 0.029210 -0.386434 15 1 0 0.508099 0.929867 -0.324174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525138 0.000000 3 C 2.542503 1.526171 0.000000 4 C 3.899173 2.534846 1.522276 0.000000 5 H 4.694848 3.477690 2.157911 1.092096 0.000000 6 H 4.205286 2.780315 2.161682 1.095835 1.773435 7 H 4.221708 2.807166 2.171208 1.093218 1.777540 8 H 2.759549 2.148660 1.096016 2.152677 2.489432 9 O 2.931966 2.438210 1.431108 2.428514 2.643556 10 H 3.178477 2.579687 1.949393 2.621619 2.949699 11 H 2.164444 1.099709 2.141167 2.748336 3.737483 12 H 2.165605 1.095704 2.148275 2.740596 3.748890 13 H 1.093650 2.166742 2.813498 4.219530 4.897915 14 H 1.093205 2.175713 3.493799 4.705073 5.600025 15 H 1.090998 2.164732 2.783086 4.206131 4.864160 6 7 8 9 10 6 H 0.000000 7 H 1.771179 0.000000 8 H 3.064547 2.506882 0.000000 9 O 2.739803 3.377935 2.000200 0.000000 10 H 2.520761 3.627043 2.807626 0.974591 0.000000 11 H 2.539310 3.127711 3.046713 2.722202 2.446095 12 H 3.075040 2.563825 2.501571 3.371120 3.571067 13 H 4.762277 4.425880 2.583215 3.305364 3.814923 14 H 4.877134 4.909045 3.770212 3.930022 4.017096 15 H 4.420712 4.763686 3.087170 2.599489 2.755879 11 12 13 14 15 11 H 0.000000 12 H 1.755996 0.000000 13 H 3.075210 2.514077 0.000000 14 H 2.502746 2.516778 1.768595 0.000000 15 H 2.526248 3.072566 1.764463 1.773257 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 2.046930 -0.051490 0.095800 2 6 0 0.714640 -0.703737 -0.258633 3 6 0 -0.482498 0.029279 0.340320 4 6 0 -1.806588 -0.637889 -0.004637 5 1 0 -2.636762 -0.068521 0.418809 6 1 0 -1.937821 -0.680720 -1.091742 7 1 0 -1.845894 -1.659988 0.381233 8 1 0 -0.365922 0.070804 1.429328 9 8 0 -0.493509 1.404382 -0.055964 10 1 0 -0.538688 1.415177 -1.029448 11 1 0 0.587733 -0.732242 -1.350622 12 1 0 0.698583 -1.746045 0.078866 13 1 0 2.201881 -0.057346 1.178402 14 1 0 2.884147 -0.580479 -0.367164 15 1 0 2.065907 0.987321 -0.237052 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0383063 3.4661417 2.6907673 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 193.6975716670 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005809 0.000415 0.002954 Ang= 0.75 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327802. 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(RHF) = -232.148028476 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2728587420D-01 E2= -0.8605357844D-01 alpha-beta T2 = 0.1684891840D+00 E2= -0.5354220962D+00 beta-beta T2 = 0.2728587420D-01 E2= -0.8605357844D-01 ANorm= 0.1105920853D+01 E2 = -0.7075292531D+00 EUMP2 = -0.23285555772874D+03 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=11305655. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.25D-03 Max=2.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.70D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=1.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.51D-06 Max=4.00D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.53D-06 Max=1.00D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.90D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.71D-08 Max=4.76D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=9.67D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-09 Max=1.59D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-10 Max=1.24D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.43D-11 Max=4.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000096220 -0.000216099 0.000133658 2 6 0.000378674 0.000545938 -0.000581164 3 6 -0.001348916 -0.000369179 0.000701164 4 6 0.000088152 -0.000160797 -0.000336110 5 1 0.000343805 -0.000073058 -0.000074815 6 1 -0.000198534 0.000167095 -0.000057323 7 1 -0.000409959 -0.000599954 0.000487974 8 1 0.000097885 -0.000221233 0.000183984 9 8 0.001153268 0.002242785 -0.001228264 10 1 0.000375338 -0.000444624 0.000487854 11 1 -0.000072905 0.000116402 0.000116824 12 1 -0.000412493 -0.000753179 0.000277368 13 1 0.000227915 -0.000362366 -0.000225289 14 1 -0.000381550 -0.000090761 0.000070406 15 1 0.000255538 0.000219031 0.000043732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242785 RMS 0.000563827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002447299 RMS 0.000388336 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-04 DEPred=-2.47D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 8.4853D-01 6.5927D-01 Trust test= 8.37D-01 RLast= 2.20D-01 DXMaxT set to 6.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00300 0.00351 0.01340 0.03423 Eigenvalues --- 0.04624 0.04736 0.04967 0.05449 0.05496 Eigenvalues --- 0.05557 0.05670 0.07594 0.08239 0.12282 Eigenvalues --- 0.15374 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16583 0.17090 0.20602 0.21860 Eigenvalues --- 0.28572 0.28730 0.29032 0.31803 0.31888 Eigenvalues --- 0.32023 0.32081 0.32106 0.32142 0.32153 Eigenvalues --- 0.32472 0.33108 0.41953 0.57759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18558981D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89035 0.10965 Iteration 1 RMS(Cart)= 0.01742674 RMS(Int)= 0.00013930 Iteration 2 RMS(Cart)= 0.00016068 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88209 -0.00004 -0.00008 -0.00011 -0.00018 2.88191 R2 2.06670 0.00048 -0.00003 0.00105 0.00102 2.06772 R3 2.06586 0.00033 0.00014 0.00019 0.00033 2.06619 R4 2.06169 0.00029 0.00013 0.00007 0.00020 2.06189 R5 2.88405 0.00017 0.00009 0.00010 0.00019 2.88423 R6 2.07815 0.00017 -0.00027 0.00088 0.00061 2.07875 R7 2.07058 0.00090 0.00030 0.00140 0.00170 2.07228 R8 2.87668 0.00006 0.00049 -0.00127 -0.00078 2.87590 R9 2.07117 0.00015 -0.00030 0.00080 0.00050 2.07167 R10 2.70440 0.00245 -0.00054 0.00666 0.00612 2.71052 R11 2.06376 0.00029 0.00006 0.00026 0.00032 2.06409 R12 2.07083 0.00021 -0.00015 0.00064 0.00049 2.07132 R13 2.06588 0.00083 0.00042 0.00088 0.00130 2.06719 R14 1.84171 -0.00040 -0.00082 0.00203 0.00121 1.84292 A1 1.92999 0.00013 0.00022 0.00001 0.00023 1.93022 A2 1.94297 -0.00027 -0.00011 -0.00117 -0.00128 1.94169 A3 1.92997 -0.00016 0.00057 -0.00241 -0.00184 1.92813 A4 1.88401 0.00006 -0.00017 0.00073 0.00055 1.88456 A5 1.88036 0.00001 0.00011 -0.00026 -0.00014 1.88022 A6 1.89465 0.00024 -0.00065 0.00326 0.00261 1.89726 A7 1.96992 0.00022 -0.00033 0.00184 0.00151 1.97143 A8 1.92054 0.00011 -0.00025 0.00299 0.00274 1.92328 A9 1.92628 -0.00020 -0.00065 -0.00042 -0.00107 1.92521 A10 1.88770 -0.00011 -0.00054 0.00176 0.00121 1.88891 A11 1.90129 -0.00006 0.00137 -0.00486 -0.00349 1.89780 A12 1.85408 0.00003 0.00046 -0.00154 -0.00107 1.85301 A13 1.96368 -0.00017 -0.00056 0.00138 0.00083 1.96451 A14 1.90150 -0.00011 -0.00124 0.00009 -0.00113 1.90037 A15 1.93785 0.00044 0.00107 0.00200 0.00308 1.94092 A16 1.91163 -0.00010 -0.00124 -0.00075 -0.00198 1.90966 A17 1.93016 -0.00002 0.00160 -0.00194 -0.00034 1.92982 A18 1.81270 -0.00003 0.00030 -0.00098 -0.00069 1.81201 A19 1.92287 -0.00028 -0.00001 -0.00165 -0.00166 1.92121 A20 1.92420 -0.00024 -0.00053 -0.00031 -0.00085 1.92336 A21 1.94019 0.00043 0.00141 -0.00101 0.00041 1.94059 A22 1.89019 0.00023 -0.00013 0.00137 0.00124 1.89143 A23 1.89995 -0.00003 -0.00074 0.00226 0.00152 1.90147 A24 1.88526 -0.00010 -0.00004 -0.00054 -0.00058 1.88468 A25 1.86251 -0.00039 0.00036 -0.00319 -0.00282 1.85968 D1 1.07365 -0.00004 -0.00210 0.00598 0.00388 1.07753 D2 -3.09909 0.00005 -0.00319 0.01160 0.00841 -3.09067 D3 -1.05841 0.00003 -0.00317 0.01128 0.00811 -1.05031 D4 -3.11527 -0.00006 -0.00225 0.00613 0.00388 -3.11139 D5 -1.00482 0.00003 -0.00334 0.01175 0.00842 -0.99640 D6 1.03585 0.00001 -0.00332 0.01143 0.00811 1.04396 D7 -1.00759 -0.00004 -0.00275 0.00783 0.00508 -1.00251 D8 1.10285 0.00005 -0.00385 0.01346 0.00962 1.11247 D9 -3.13966 0.00003 -0.00382 0.01313 0.00931 -3.13035 D10 -3.12967 0.00038 0.00748 0.02029 0.02777 -3.10190 D11 -1.00633 0.00007 0.00472 0.02030 0.02502 -0.98131 D12 0.97964 0.00020 0.00495 0.02027 0.02522 1.00485 D13 1.02448 0.00018 0.00838 0.01407 0.02246 1.04694 D14 -3.13536 -0.00013 0.00563 0.01409 0.01971 -3.11565 D15 -1.14940 0.00000 0.00586 0.01405 0.01991 -1.12949 D16 -0.98363 0.00024 0.00741 0.01748 0.02490 -0.95872 D17 1.13971 -0.00008 0.00466 0.01750 0.02215 1.16187 D18 3.12568 0.00005 0.00488 0.01746 0.02235 -3.13516 D19 -3.11463 -0.00025 -0.00469 -0.00037 -0.00506 -3.11969 D20 -1.02938 -0.00029 -0.00519 0.00009 -0.00510 -1.03448 D21 1.06081 -0.00030 -0.00468 -0.00144 -0.00612 1.05469 D22 1.05098 0.00007 -0.00192 -0.00087 -0.00279 1.04820 D23 3.13624 0.00003 -0.00242 -0.00041 -0.00283 3.13341 D24 -1.05676 0.00002 -0.00191 -0.00194 -0.00385 -1.06061 D25 -0.93653 0.00019 -0.00245 0.00181 -0.00065 -0.93718 D26 1.14873 0.00014 -0.00295 0.00227 -0.00069 1.14804 D27 -3.04427 0.00013 -0.00244 0.00073 -0.00171 -3.04598 D28 1.03871 0.00037 -0.00253 0.02954 0.02700 1.06572 D29 -1.15401 0.00028 -0.00382 0.02771 0.02389 -1.13012 D30 3.07984 0.00043 -0.00331 0.03005 0.02674 3.10658 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.072820 0.001800 NO RMS Displacement 0.017401 0.001200 NO Predicted change in Energy=-4.056670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003106 0.013901 0.010575 2 6 0 -0.006112 -0.038234 1.534721 3 6 0 1.397162 -0.006709 2.134160 4 6 0 1.386142 -0.114773 3.652139 5 1 0 2.406453 -0.065825 4.038947 6 1 0 0.812084 0.711911 4.086273 7 1 0 0.927216 -1.052622 3.978422 8 1 0 1.981059 -0.834046 1.714153 9 8 0 2.113190 1.164192 1.717453 10 1 0 1.606796 1.930684 2.044757 11 1 0 -0.573671 0.811204 1.942640 12 1 0 -0.517906 -0.943180 1.883548 13 1 0 0.515696 -0.856065 -0.403255 14 1 0 -1.021334 0.020587 -0.387728 15 1 0 0.515515 0.907683 -0.339698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525040 0.000000 3 C 2.543774 1.526270 0.000000 4 C 3.899687 2.535289 1.521861 0.000000 5 H 4.694690 3.477410 2.156474 1.092268 0.000000 6 H 4.214625 2.782549 2.160897 1.096093 1.774578 7 H 4.212693 2.805666 2.171655 1.093908 1.779206 8 H 2.749200 2.148106 1.096279 2.151063 2.485115 9 O 2.952171 2.443494 1.434347 2.430507 2.643536 10 H 3.225483 2.595813 1.950751 2.610797 2.932967 11 H 2.166590 1.100030 2.142392 2.760559 3.747642 12 H 2.165422 1.096604 2.146455 2.727558 3.737295 13 H 1.094190 2.167229 2.817243 4.213480 4.892096 14 H 1.093379 2.174844 3.494251 4.704763 5.599343 15 H 1.091103 2.163400 2.780896 4.211671 4.867843 6 7 8 9 10 6 H 0.000000 7 H 1.771572 0.000000 8 H 3.063240 2.507045 0.000000 9 O 2.740209 3.381240 2.002605 0.000000 10 H 2.506943 3.619531 2.809467 0.975230 0.000000 11 H 2.554473 3.141801 3.047244 2.719289 2.453182 12 H 3.059443 2.547322 2.507076 3.375096 3.577631 13 H 4.764688 4.405346 2.575109 3.336290 3.866424 14 H 4.884264 4.900193 3.763331 3.945233 4.058636 15 H 4.440213 4.760089 3.065899 2.617295 2.814792 11 12 13 14 15 11 H 0.000000 12 H 1.756264 0.000000 13 H 3.077292 2.511054 0.000000 14 H 2.501218 2.518131 1.769526 0.000000 15 H 2.530751 3.071884 1.764892 1.775148 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 2.052052 -0.049260 0.102508 2 6 0 0.720619 -0.691946 -0.271640 3 6 0 -0.479756 0.028390 0.336402 4 6 0 -1.799448 -0.652240 0.002909 5 1 0 -2.630431 -0.092621 0.438048 6 1 0 -1.940923 -0.691988 -1.083288 7 1 0 -1.823137 -1.677224 0.384329 8 1 0 -0.355350 0.068682 1.424855 9 8 0 -0.510691 1.407608 -0.056217 10 1 0 -0.588392 1.418082 -1.028290 11 1 0 0.597973 -0.702631 -1.364759 12 1 0 0.701101 -1.740716 0.048113 13 1 0 2.204202 -0.081727 1.185581 14 1 0 2.889627 -0.568047 -0.371631 15 1 0 2.070055 0.997665 -0.204298 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0013501 3.4565902 2.6835186 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 193.5058794153 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 1 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-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002630 -0.000792 -0.003153 Ang= -0.48 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327787. 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(RHF) = -232.147928558 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730043937D-01 E2= -0.8605657597D-01 alpha-beta T2 = 0.1686285087D+00 E2= -0.5355635816D+00 beta-beta T2 = 0.2730043937D-01 E2= -0.8605657597D-01 ANorm= 0.1105997011D+01 E2 = -0.7076767335D+00 EUMP2 = -0.23285560529148D+03 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=11305615. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.96D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.56D-06 Max=4.04D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.55D-06 Max=1.00D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.75D-08 Max=4.35D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=1.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-09 Max=1.94D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.26D-10 Max=5.92D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-10 Max=1.41D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.56D-11 Max=4.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000154927 -0.000096938 0.000310984 2 6 0.000270939 -0.000035736 0.000035583 3 6 -0.000260800 0.000244243 0.000022101 4 6 -0.000126105 -0.000006512 -0.000169233 5 1 0.000123673 -0.000084722 0.000095367 6 1 -0.000080831 0.000057187 0.000053451 7 1 -0.000067082 -0.000196078 0.000314483 8 1 0.000048496 0.000014619 0.000105009 9 8 -0.000536180 0.001022242 -0.000549223 10 1 0.000640522 -0.000832455 0.000075738 11 1 0.000163521 0.000023960 -0.000125679 12 1 -0.000255384 -0.000331033 0.000013677 13 1 -0.000024183 -0.000139629 -0.000022983 14 1 -0.000136795 0.000041017 -0.000094548 15 1 0.000085283 0.000319835 -0.000064728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022242 RMS 0.000286875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961453 RMS 0.000187379 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= -4.76D-05 DEPred=-4.06D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 1.1088D+00 2.6317D-01 Trust test= 1.17D+00 RLast= 8.77D-02 DXMaxT set to 6.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00282 0.00294 0.00383 0.00805 0.03723 Eigenvalues --- 0.04626 0.04830 0.04890 0.05473 0.05511 Eigenvalues --- 0.05598 0.05676 0.07683 0.08387 0.12343 Eigenvalues --- 0.15457 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16165 0.16460 0.17966 0.20620 0.22279 Eigenvalues --- 0.28592 0.28971 0.29214 0.31664 0.31819 Eigenvalues --- 0.31991 0.32077 0.32106 0.32112 0.32152 Eigenvalues --- 0.32361 0.33063 0.41968 0.59280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.21078049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24433 -0.20794 -0.03639 Iteration 1 RMS(Cart)= 0.00661020 RMS(Int)= 0.00009939 Iteration 2 RMS(Cart)= 0.00009558 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88191 -0.00012 -0.00002 -0.00053 -0.00055 2.88136 R2 2.06772 0.00011 0.00026 0.00060 0.00086 2.06858 R3 2.06619 0.00016 0.00003 0.00062 0.00066 2.06684 R4 2.06189 0.00032 0.00000 0.00122 0.00122 2.06311 R5 2.88423 -0.00025 0.00002 -0.00109 -0.00108 2.88315 R6 2.07875 -0.00011 0.00024 -0.00022 0.00002 2.07877 R7 2.07228 0.00040 0.00032 0.00170 0.00202 2.07430 R8 2.87590 0.00031 -0.00035 0.00100 0.00064 2.87654 R9 2.07167 -0.00003 0.00022 0.00011 0.00033 2.07200 R10 2.71052 0.00034 0.00167 0.00223 0.00390 2.71442 R11 2.06409 0.00015 0.00006 0.00059 0.00065 2.06474 R12 2.07132 0.00011 0.00017 0.00055 0.00072 2.07204 R13 2.06719 0.00029 0.00018 0.00117 0.00134 2.06853 R14 1.84292 -0.00096 0.00057 -0.00146 -0.00089 1.84203 A1 1.93022 -0.00002 -0.00002 0.00006 0.00004 1.93027 A2 1.94169 0.00005 -0.00028 -0.00004 -0.00032 1.94137 A3 1.92813 -0.00006 -0.00064 -0.00096 -0.00160 1.92653 A4 1.88456 -0.00003 0.00019 -0.00009 0.00010 1.88466 A5 1.88022 0.00008 -0.00007 0.00107 0.00100 1.88122 A6 1.89726 -0.00003 0.00085 0.00002 0.00087 1.89813 A7 1.97143 -0.00023 0.00048 -0.00131 -0.00083 1.97059 A8 1.92328 0.00000 0.00075 -0.00145 -0.00070 1.92258 A9 1.92521 0.00002 -0.00005 0.00107 0.00103 1.92624 A10 1.88891 0.00000 0.00048 -0.00128 -0.00081 1.88810 A11 1.89780 0.00021 -0.00131 0.00204 0.00073 1.89854 A12 1.85301 0.00002 -0.00041 0.00107 0.00066 1.85366 A13 1.96451 0.00005 0.00039 0.00112 0.00150 1.96601 A14 1.90037 0.00001 0.00013 -0.00057 -0.00044 1.89993 A15 1.94092 -0.00023 0.00040 -0.00108 -0.00068 1.94024 A16 1.90966 -0.00007 -0.00007 -0.00032 -0.00040 1.90926 A17 1.92982 0.00024 -0.00062 0.00176 0.00114 1.93096 A18 1.81201 -0.00002 -0.00027 -0.00113 -0.00139 1.81061 A19 1.92121 0.00001 -0.00040 -0.00024 -0.00065 1.92056 A20 1.92336 -0.00004 -0.00003 -0.00022 -0.00025 1.92311 A21 1.94059 0.00033 -0.00037 0.00209 0.00172 1.94231 A22 1.89143 0.00000 0.00035 0.00021 0.00055 1.89198 A23 1.90147 -0.00018 0.00062 -0.00091 -0.00029 1.90118 A24 1.88468 -0.00014 -0.00013 -0.00099 -0.00111 1.88357 A25 1.85968 -0.00021 -0.00081 -0.00223 -0.00304 1.85665 D1 1.07753 0.00012 0.00164 0.00868 0.01032 1.08785 D2 -3.09067 -0.00003 0.00311 0.00509 0.00821 -3.08246 D3 -1.05031 0.00000 0.00303 0.00617 0.00921 -1.04110 D4 -3.11139 0.00011 0.00169 0.00857 0.01026 -3.10113 D5 -0.99640 -0.00004 0.00316 0.00499 0.00815 -0.98825 D6 1.04396 -0.00001 0.00308 0.00607 0.00915 1.05311 D7 -1.00251 0.00007 0.00215 0.00792 0.01007 -0.99244 D8 1.11247 -0.00009 0.00363 0.00433 0.00796 1.12043 D9 -3.13035 -0.00005 0.00354 0.00541 0.00896 -3.12139 D10 -3.10190 0.00000 0.00430 -0.00879 -0.00448 -3.10638 D11 -0.98131 -0.00004 0.00455 -0.00885 -0.00430 -0.98561 D12 1.00485 -0.00018 0.00452 -0.01112 -0.00660 0.99825 D13 1.04694 0.00015 0.00270 -0.00518 -0.00248 1.04446 D14 -3.11565 0.00011 0.00295 -0.00525 -0.00230 -3.11795 D15 -1.12949 -0.00004 0.00292 -0.00752 -0.00460 -1.13409 D16 -0.95872 0.00002 0.00362 -0.00683 -0.00320 -0.96193 D17 1.16187 -0.00002 0.00387 -0.00689 -0.00303 1.15884 D18 -3.13516 -0.00016 0.00384 -0.00916 -0.00532 -3.14048 D19 -3.11969 0.00002 0.00032 -0.00250 -0.00218 -3.12187 D20 -1.03448 0.00001 0.00048 -0.00253 -0.00206 -1.03654 D21 1.05469 0.00003 0.00006 -0.00257 -0.00251 1.05218 D22 1.04820 0.00002 -0.00004 -0.00230 -0.00234 1.04585 D23 3.13341 0.00001 0.00011 -0.00233 -0.00222 3.13119 D24 -1.06061 0.00002 -0.00031 -0.00236 -0.00267 -1.06328 D25 -0.93718 -0.00005 0.00065 -0.00173 -0.00107 -0.93825 D26 1.14804 -0.00006 0.00081 -0.00176 -0.00095 1.14709 D27 -3.04598 -0.00005 0.00039 -0.00179 -0.00140 -3.04738 D28 1.06572 0.00031 0.00744 0.02642 0.03386 1.09958 D29 -1.13012 0.00023 0.00711 0.02445 0.03155 -1.09856 D30 3.10658 0.00020 0.00763 0.02462 0.03225 3.13883 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.033746 0.001800 NO RMS Displacement 0.006610 0.001200 NO Predicted change in Energy=-1.712841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003521 0.013290 0.009584 2 6 0 -0.007667 -0.042376 1.533312 3 6 0 1.394910 -0.006521 2.132688 4 6 0 1.386174 -0.111720 3.651224 5 1 0 2.407614 -0.061713 4.035879 6 1 0 0.812209 0.715966 4.084533 7 1 0 0.927658 -1.049029 3.981988 8 1 0 1.980554 -0.833435 1.713828 9 8 0 2.109545 1.165820 1.710561 10 1 0 1.616865 1.929679 2.062615 11 1 0 -0.577347 0.805269 1.942025 12 1 0 -0.517408 -0.950204 1.881009 13 1 0 0.510241 -0.859288 -0.406227 14 1 0 -1.021924 0.027229 -0.389037 15 1 0 0.521283 0.905741 -0.336872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524750 0.000000 3 C 2.542355 1.525699 0.000000 4 C 3.899797 2.536366 1.522201 0.000000 5 H 4.693639 3.478045 2.156560 1.092612 0.000000 6 H 4.214781 2.784961 2.161302 1.096475 1.775520 7 H 4.216113 2.807881 2.173720 1.094619 1.779878 8 H 2.749172 2.147413 1.096453 2.151200 2.483919 9 O 2.947320 2.444124 1.436411 2.433422 2.646278 10 H 3.242396 2.609265 1.950139 2.596960 2.912850 11 H 2.165834 1.100038 2.141297 2.760008 3.747783 12 H 2.166710 1.097671 2.147287 2.731363 3.740138 13 H 1.094643 2.167346 2.820628 4.217704 4.895759 14 H 1.093727 2.174623 3.493039 4.705523 5.599064 15 H 1.091750 2.162476 2.773837 4.205731 4.859544 6 7 8 9 10 6 H 0.000000 7 H 1.771737 0.000000 8 H 3.063644 2.509904 0.000000 9 O 2.742479 3.385527 2.003415 0.000000 10 H 2.491731 3.609944 2.808687 0.974759 0.000000 11 H 2.555226 3.140846 3.046356 2.720838 2.468482 12 H 3.065864 2.551881 2.506272 3.377498 3.589126 13 H 4.768599 4.412105 2.580141 3.337609 3.885632 14 H 4.883772 4.905615 3.765323 3.938375 4.073465 15 H 4.435028 4.758027 3.059343 2.604266 2.829539 11 12 13 14 15 11 H 0.000000 12 H 1.757556 0.000000 13 H 3.076994 2.509139 0.000000 14 H 2.497368 2.522503 1.770237 0.000000 15 H 2.531888 3.072850 1.766426 1.776511 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 2.051256 -0.048597 0.100841 2 6 0 0.720773 -0.694524 -0.269911 3 6 0 -0.479049 0.027165 0.336182 4 6 0 -1.800515 -0.650810 0.002756 5 1 0 -2.629965 -0.089558 0.439572 6 1 0 -1.942600 -0.688997 -1.083803 7 1 0 -1.827416 -1.677195 0.382228 8 1 0 -0.355264 0.067881 1.424865 9 8 0 -0.505752 1.408723 -0.056071 10 1 0 -0.612731 1.417351 -1.024903 11 1 0 0.597269 -0.707514 -1.362917 12 1 0 0.702268 -1.743465 0.052987 13 1 0 2.208953 -0.085819 1.183426 14 1 0 2.888560 -0.562158 -0.380216 15 1 0 2.062150 1.000286 -0.201884 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9947289 3.4583759 2.6830586 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 193.4676299691 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 1 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-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000349 0.000208 Ang= -0.05 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327801. 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(RHF) = -232.147818312 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2731340787D-01 E2= -0.8606783501D-01 alpha-beta T2 = 0.1687283554D+00 E2= -0.5356707440D+00 beta-beta T2 = 0.2731340787D-01 E2= -0.8606783501D-01 ANorm= 0.1106053874D+01 E2 = -0.7078064140D+00 EUMP2 = -0.23285562472646D+03 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=11305653. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-04 Max=2.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.15D-05 Max=1.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.21D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.86D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=2.07D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.87D-08 Max=4.54D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=1.13D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.93D-09 Max=2.32D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.35D-10 Max=6.70D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.98D-10 Max=1.69D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.70D-11 Max=4.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000205718 -0.000073451 -0.000021671 2 6 -0.000255684 -0.000098631 0.000423659 3 6 0.000727866 0.000263880 -0.000418460 4 6 -0.000109306 0.000058747 -0.000127193 5 1 -0.000109621 -0.000067663 0.000097559 6 1 0.000060941 -0.000076210 0.000001006 7 1 0.000147944 0.000194043 -0.000042233 8 1 -0.000005309 0.000087975 0.000152267 9 8 -0.001025631 -0.000286153 0.000320866 10 1 0.000413215 -0.000263151 -0.000025432 11 1 0.000088811 -0.000042126 -0.000135059 12 1 0.000073525 0.000243455 -0.000186860 13 1 -0.000120140 0.000148185 0.000030613 14 1 0.000108049 0.000019302 -0.000069757 15 1 -0.000200380 -0.000108201 0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025631 RMS 0.000255942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839827 RMS 0.000144388 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= -1.94D-05 DEPred=-1.71D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 1.1088D+00 1.9435D-01 Trust test= 1.13D+00 RLast= 6.48D-02 DXMaxT set to 6.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00284 0.00295 0.00398 0.00497 0.03732 Eigenvalues --- 0.04617 0.04831 0.05042 0.05479 0.05507 Eigenvalues --- 0.05602 0.05709 0.07741 0.08403 0.12340 Eigenvalues --- 0.15897 0.15980 0.16000 0.16000 0.16101 Eigenvalues --- 0.16221 0.16806 0.17923 0.20638 0.22249 Eigenvalues --- 0.28590 0.28962 0.29558 0.31818 0.31956 Eigenvalues --- 0.32045 0.32083 0.32106 0.32148 0.32358 Eigenvalues --- 0.32821 0.33688 0.51467 0.58156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.66270531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10541 0.00246 -0.09320 -0.01466 Iteration 1 RMS(Cart)= 0.00490352 RMS(Int)= 0.00004678 Iteration 2 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88136 0.00006 -0.00007 0.00008 0.00002 2.88138 R2 2.06858 -0.00019 0.00020 -0.00053 -0.00032 2.06825 R3 2.06684 -0.00007 0.00009 -0.00023 -0.00015 2.06670 R4 2.06311 -0.00018 0.00013 -0.00051 -0.00038 2.06273 R5 2.88315 0.00007 -0.00011 0.00005 -0.00006 2.88310 R6 2.07877 -0.00013 0.00010 -0.00045 -0.00035 2.07842 R7 2.07430 -0.00029 0.00036 -0.00070 -0.00035 2.07395 R8 2.87654 -0.00008 -0.00008 -0.00028 -0.00037 2.87618 R9 2.07200 -0.00013 0.00013 -0.00043 -0.00030 2.07169 R10 2.71442 -0.00084 0.00114 -0.00109 0.00005 2.71448 R11 2.06474 -0.00007 0.00010 -0.00022 -0.00013 2.06461 R12 2.07204 -0.00009 0.00015 -0.00024 -0.00009 2.07195 R13 2.06853 -0.00024 0.00023 -0.00064 -0.00042 2.06811 R14 1.84203 -0.00042 0.00015 -0.00065 -0.00050 1.84153 A1 1.93027 0.00004 0.00000 0.00041 0.00041 1.93068 A2 1.94137 0.00011 -0.00016 0.00046 0.00030 1.94167 A3 1.92653 0.00006 -0.00044 0.00001 -0.00043 1.92610 A4 1.88466 -0.00008 0.00009 -0.00047 -0.00038 1.88428 A5 1.88122 -0.00001 0.00007 0.00040 0.00048 1.88169 A6 1.89813 -0.00012 0.00046 -0.00085 -0.00039 1.89774 A7 1.97059 -0.00006 0.00012 -0.00046 -0.00035 1.97025 A8 1.92258 -0.00003 0.00026 -0.00063 -0.00037 1.92221 A9 1.92624 -0.00005 0.00008 -0.00043 -0.00035 1.92589 A10 1.88810 0.00004 0.00012 0.00019 0.00031 1.88842 A11 1.89854 0.00009 -0.00048 0.00088 0.00040 1.89893 A12 1.85366 0.00002 -0.00011 0.00054 0.00043 1.85409 A13 1.96601 -0.00002 0.00032 -0.00020 0.00012 1.96613 A14 1.89993 0.00007 0.00000 0.00104 0.00104 1.90097 A15 1.94024 -0.00008 0.00012 -0.00099 -0.00087 1.93937 A16 1.90926 -0.00002 -0.00009 0.00017 0.00008 1.90934 A17 1.93096 0.00000 -0.00013 -0.00046 -0.00059 1.93037 A18 1.81061 0.00005 -0.00026 0.00055 0.00029 1.81090 A19 1.92056 0.00018 -0.00025 0.00097 0.00072 1.92128 A20 1.92311 0.00003 -0.00005 0.00023 0.00019 1.92330 A21 1.94231 0.00000 0.00004 0.00006 0.00010 1.94241 A22 1.89198 -0.00008 0.00021 -0.00010 0.00011 1.89209 A23 1.90118 -0.00012 0.00023 -0.00086 -0.00063 1.90055 A24 1.88357 -0.00002 -0.00017 -0.00035 -0.00052 1.88304 A25 1.85665 0.00023 -0.00067 0.00087 0.00020 1.85684 D1 1.08785 0.00001 0.00179 -0.00248 -0.00070 1.08715 D2 -3.08246 0.00001 0.00220 -0.00300 -0.00080 -3.08326 D3 -1.04110 -0.00002 0.00227 -0.00298 -0.00071 -1.04181 D4 -3.10113 0.00001 0.00180 -0.00250 -0.00070 -3.10182 D5 -0.98825 0.00001 0.00221 -0.00301 -0.00080 -0.98905 D6 1.05311 -0.00002 0.00228 -0.00299 -0.00071 1.05240 D7 -0.99244 -0.00003 0.00198 -0.00325 -0.00127 -0.99372 D8 1.12043 -0.00004 0.00239 -0.00377 -0.00138 1.11905 D9 -3.12139 -0.00007 0.00246 -0.00375 -0.00129 -3.12268 D10 -3.10638 -0.00001 0.00152 0.00179 0.00331 -3.10307 D11 -0.98561 0.00000 0.00161 0.00260 0.00422 -0.98139 D12 0.99825 0.00005 0.00136 0.00332 0.00468 1.00293 D13 1.04446 0.00003 0.00104 0.00275 0.00379 1.04825 D14 -3.11795 0.00004 0.00113 0.00356 0.00469 -3.11326 D15 -1.13409 0.00009 0.00088 0.00428 0.00516 -1.12893 D16 -0.96193 -0.00006 0.00136 0.00156 0.00291 -0.95901 D17 1.15884 -0.00005 0.00145 0.00237 0.00382 1.16266 D18 -3.14048 0.00000 0.00120 0.00309 0.00429 -3.13620 D19 -3.12187 0.00003 -0.00015 -0.00032 -0.00047 -3.12234 D20 -1.03654 0.00007 -0.00007 0.00031 0.00024 -1.03630 D21 1.05218 0.00006 -0.00030 0.00007 -0.00023 1.05195 D22 1.04585 -0.00003 -0.00029 -0.00164 -0.00193 1.04393 D23 3.13119 0.00000 -0.00022 -0.00101 -0.00122 3.12997 D24 -1.06328 0.00000 -0.00044 -0.00125 -0.00169 -1.06497 D25 -0.93825 -0.00008 0.00014 -0.00213 -0.00199 -0.94024 D26 1.14709 -0.00004 0.00022 -0.00151 -0.00128 1.14580 D27 -3.04738 -0.00005 -0.00001 -0.00175 -0.00175 -3.04914 D28 1.09958 0.00008 0.00682 0.01334 0.02016 1.11973 D29 -1.09856 0.00015 0.00641 0.01468 0.02110 -1.07746 D30 3.13883 0.00015 0.00673 0.01440 0.02113 -3.12323 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.031666 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-5.560393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004331 0.010509 0.008656 2 6 0 -0.008464 -0.041378 1.532526 3 6 0 1.394354 -0.005402 2.131254 4 6 0 1.386546 -0.111419 3.649544 5 1 0 2.407892 -0.061838 4.034308 6 1 0 0.812422 0.715597 4.083802 7 1 0 0.928434 -1.048738 3.980108 8 1 0 1.981168 -0.830894 1.711648 9 8 0 2.106786 1.168706 1.710221 10 1 0 1.623971 1.930450 2.079372 11 1 0 -0.577180 0.807885 1.938718 12 1 0 -0.519079 -0.947784 1.882069 13 1 0 0.509008 -0.862961 -0.405353 14 1 0 -1.022545 0.023765 -0.390259 15 1 0 0.520205 0.902210 -0.339505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524758 0.000000 3 C 2.542046 1.525670 0.000000 4 C 3.899419 2.536281 1.522007 0.000000 5 H 4.693605 3.478234 2.156863 1.092543 0.000000 6 H 4.215572 2.784937 2.161233 1.096428 1.775495 7 H 4.214794 2.807706 2.173452 1.094398 1.779243 8 H 2.747789 2.148035 1.096293 2.150968 2.483605 9 O 2.948484 2.443392 1.436439 2.432784 2.646938 10 H 3.259664 2.617631 1.950112 2.586705 2.899228 11 H 2.165433 1.099854 2.141367 2.761931 3.749476 12 H 2.166326 1.097488 2.147418 2.730362 3.739545 13 H 1.094473 2.167521 2.820216 4.216287 4.894706 14 H 1.093649 2.174788 3.492890 4.705528 5.599287 15 H 1.091552 2.162024 2.773544 4.206007 4.860349 6 7 8 9 10 6 H 0.000000 7 H 1.771184 0.000000 8 H 3.063449 2.510302 0.000000 9 O 2.741272 3.384961 2.003542 0.000000 10 H 2.480367 3.601685 2.808529 0.974493 0.000000 11 H 2.557518 3.143437 3.046687 2.717733 2.474874 12 H 3.063880 2.550932 2.508773 3.377015 3.593860 13 H 4.768272 4.409387 2.578754 3.340093 3.901301 14 H 4.884972 4.904762 3.764405 3.938987 4.091280 15 H 4.436875 4.757300 3.057006 2.605693 2.850709 11 12 13 14 15 11 H 0.000000 12 H 1.757544 0.000000 13 H 3.076718 2.509274 0.000000 14 H 2.497463 2.522075 1.769793 0.000000 15 H 2.530504 3.072130 1.766434 1.776040 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 2.051886 -0.047721 0.101571 2 6 0 0.721745 -0.692676 -0.272121 3 6 0 -0.478197 0.026725 0.336376 4 6 0 -1.799124 -0.652449 0.004144 5 1 0 -2.629073 -0.093524 0.442823 6 1 0 -1.942774 -0.689950 -1.082186 7 1 0 -1.824211 -1.679158 0.382226 8 1 0 -0.353546 0.067792 1.424785 9 8 0 -0.507252 1.408092 -0.056482 10 1 0 -0.634656 1.416586 -1.022574 11 1 0 0.599025 -0.701367 -1.365072 12 1 0 0.703795 -1.742606 0.046949 13 1 0 2.209200 -0.088069 1.183927 14 1 0 2.889750 -0.559428 -0.380310 15 1 0 2.062634 1.001711 -0.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9973872 3.4573139 2.6832343 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 193.4743748270 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 1 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-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000272 -0.000578 Ang= -0.09 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=11327801. 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(RHF) = -232.147866384 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730934857D-01 E2= -0.8606394029D-01 alpha-beta T2 = 0.1686966699D+00 E2= -0.5356371610D+00 beta-beta T2 = 0.2730934857D-01 E2= -0.8606394029D-01 ANorm= 0.1106035880D+01 E2 = -0.7077650416D+00 EUMP2 = -0.23285563142551D+03 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=11305596. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-04 Max=2.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.60D-06 Max=4.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.71D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.07D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-08 Max=5.03D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.97D-09 Max=2.50D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.47D-10 Max=7.03D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-10 Max=1.76D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.77D-11 Max=4.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000126880 -0.000001222 0.000030876 2 6 -0.000209181 -0.000221248 0.000259392 3 6 0.000639036 0.000641917 -0.000301172 4 6 -0.000112777 -0.000044859 -0.000034508 5 1 -0.000034223 -0.000019982 0.000068980 6 1 0.000030735 -0.000018382 -0.000002987 7 1 0.000070743 0.000066290 -0.000010787 8 1 -0.000026876 0.000009405 0.000059230 9 8 -0.000694289 -0.000484560 0.000234159 10 1 0.000209522 -0.000110179 -0.000055091 11 1 0.000085255 -0.000000087 -0.000051873 12 1 0.000015771 0.000122697 -0.000119804 13 1 -0.000038527 0.000054015 0.000014827 14 1 0.000028247 0.000018399 -0.000048910 15 1 -0.000090316 -0.000012205 -0.000042333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694289 RMS 0.000211563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779041 RMS 0.000109421 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= -6.70D-06 DEPred=-5.56D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.1088D+00 1.1561D-01 Trust test= 1.20D+00 RLast= 3.85D-02 DXMaxT set to 6.59D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00309 0.00380 0.00424 0.03751 Eigenvalues --- 0.04604 0.04822 0.05109 0.05473 0.05502 Eigenvalues --- 0.05571 0.05730 0.07794 0.08277 0.12323 Eigenvalues --- 0.15665 0.15969 0.16000 0.16014 0.16035 Eigenvalues --- 0.16156 0.16776 0.17911 0.20839 0.22235 Eigenvalues --- 0.28674 0.28972 0.29600 0.31816 0.31965 Eigenvalues --- 0.32056 0.32090 0.32106 0.32151 0.32358 Eigenvalues --- 0.32953 0.34746 0.47081 0.58436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.47722838D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66014 -0.62147 -0.24450 0.17018 0.03564 Iteration 1 RMS(Cart)= 0.00287864 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88138 0.00005 0.00000 0.00028 0.00028 2.88166 R2 2.06825 -0.00007 -0.00040 0.00028 -0.00011 2.06814 R3 2.06670 -0.00001 -0.00009 0.00020 0.00011 2.06681 R4 2.06273 -0.00004 -0.00020 0.00011 -0.00009 2.06264 R5 2.88310 0.00006 -0.00009 0.00050 0.00042 2.88351 R6 2.07842 -0.00006 -0.00044 0.00024 -0.00020 2.07822 R7 2.07395 -0.00015 -0.00040 0.00000 -0.00040 2.07355 R8 2.87618 0.00002 0.00010 -0.00006 0.00005 2.87622 R9 2.07169 -0.00004 -0.00039 0.00030 -0.00009 2.07161 R10 2.71448 -0.00078 -0.00125 -0.00078 -0.00203 2.71244 R11 2.06461 -0.00001 -0.00011 0.00022 0.00011 2.06472 R12 2.07195 -0.00003 -0.00018 0.00018 0.00000 2.07195 R13 2.06811 -0.00009 -0.00035 0.00018 -0.00017 2.06794 R14 1.84153 -0.00021 -0.00088 0.00022 -0.00067 1.84086 A1 1.93068 0.00000 0.00030 -0.00003 0.00026 1.93094 A2 1.94167 0.00006 0.00041 -0.00019 0.00022 1.94189 A3 1.92610 0.00007 0.00022 0.00022 0.00044 1.92654 A4 1.88428 -0.00003 -0.00042 0.00008 -0.00033 1.88395 A5 1.88169 -0.00001 0.00042 -0.00018 0.00024 1.88193 A6 1.89774 -0.00008 -0.00097 0.00011 -0.00086 1.89688 A7 1.97025 -0.00008 -0.00068 0.00005 -0.00063 1.96962 A8 1.92221 0.00000 -0.00092 0.00035 -0.00057 1.92164 A9 1.92589 -0.00002 -0.00018 -0.00013 -0.00031 1.92558 A10 1.88842 0.00000 -0.00025 -0.00019 -0.00044 1.88797 A11 1.89893 0.00009 0.00145 -0.00012 0.00134 1.90027 A12 1.85409 0.00001 0.00068 0.00003 0.00071 1.85480 A13 1.96613 -0.00007 -0.00022 -0.00038 -0.00060 1.96554 A14 1.90097 0.00004 0.00050 -0.00039 0.00011 1.90108 A15 1.93937 -0.00005 -0.00089 0.00057 -0.00032 1.93905 A16 1.90934 0.00000 0.00004 -0.00041 -0.00036 1.90898 A17 1.93037 0.00010 0.00024 0.00048 0.00072 1.93109 A18 1.81090 0.00000 0.00037 0.00015 0.00052 1.81142 A19 1.92128 0.00010 0.00079 0.00013 0.00092 1.92220 A20 1.92330 0.00000 0.00012 -0.00019 -0.00008 1.92322 A21 1.94241 0.00000 0.00051 -0.00036 0.00015 1.94256 A22 1.89209 -0.00005 -0.00021 0.00000 -0.00021 1.89188 A23 1.90055 -0.00006 -0.00098 0.00029 -0.00069 1.89986 A24 1.88304 0.00000 -0.00028 0.00014 -0.00014 1.88290 A25 1.85684 0.00017 0.00071 0.00064 0.00136 1.85820 D1 1.08715 0.00003 -0.00154 -0.00180 -0.00334 1.08382 D2 -3.08326 -0.00002 -0.00298 -0.00176 -0.00474 -3.08800 D3 -1.04181 -0.00002 -0.00281 -0.00159 -0.00440 -1.04621 D4 -3.10182 0.00003 -0.00159 -0.00184 -0.00343 -3.10526 D5 -0.98905 -0.00002 -0.00303 -0.00180 -0.00483 -0.99389 D6 1.05240 -0.00002 -0.00286 -0.00163 -0.00450 1.04790 D7 -0.99372 0.00001 -0.00239 -0.00169 -0.00408 -0.99780 D8 1.11905 -0.00005 -0.00383 -0.00165 -0.00548 1.11357 D9 -3.12268 -0.00004 -0.00366 -0.00148 -0.00514 -3.12782 D10 -3.10307 0.00000 -0.00127 -0.00088 -0.00215 -3.10522 D11 -0.98139 -0.00003 -0.00100 -0.00193 -0.00293 -0.98432 D12 1.00293 -0.00004 -0.00075 -0.00166 -0.00241 1.00053 D13 1.04825 0.00005 0.00051 -0.00122 -0.00071 1.04754 D14 -3.11326 0.00002 0.00078 -0.00226 -0.00148 -3.11474 D15 -1.12893 0.00001 0.00103 -0.00200 -0.00096 -1.12990 D16 -0.95901 -0.00001 -0.00092 -0.00109 -0.00201 -0.96102 D17 1.16266 -0.00004 -0.00064 -0.00214 -0.00278 1.15988 D18 -3.13620 -0.00005 -0.00039 -0.00187 -0.00226 -3.13846 D19 -3.12234 0.00001 -0.00088 0.00070 -0.00018 -3.12252 D20 -1.03630 0.00002 -0.00056 0.00066 0.00010 -1.03620 D21 1.05195 0.00002 -0.00051 0.00049 -0.00003 1.05192 D22 1.04393 0.00001 -0.00141 0.00175 0.00033 1.04426 D23 3.12997 0.00002 -0.00110 0.00171 0.00061 3.13058 D24 -1.06497 0.00002 -0.00105 0.00153 0.00048 -1.06449 D25 -0.94024 -0.00004 -0.00202 0.00153 -0.00048 -0.94072 D26 1.14580 -0.00003 -0.00170 0.00150 -0.00021 1.14559 D27 -3.04914 -0.00003 -0.00165 0.00132 -0.00033 -3.04947 D28 1.11973 0.00002 0.00824 0.00311 0.01134 1.13108 D29 -1.07746 0.00008 0.00899 0.00283 0.01182 -1.06565 D30 -3.12323 0.00004 0.00861 0.00300 0.01161 -3.11162 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.011940 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-2.110014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004762 0.010821 0.008629 2 6 0 -0.008980 -0.042432 1.532601 3 6 0 1.394339 -0.005891 2.130683 4 6 0 1.386367 -0.110269 3.649109 5 1 0 2.407400 -0.060658 4.034869 6 1 0 0.812194 0.717253 4.082336 7 1 0 0.928154 -1.047043 3.980768 8 1 0 1.980711 -0.832301 1.712388 9 8 0 2.105876 1.166775 1.707793 10 1 0 1.630290 1.929075 2.084180 11 1 0 -0.577217 0.806957 1.938911 12 1 0 -0.519856 -0.948905 1.880923 13 1 0 0.512140 -0.860037 -0.406290 14 1 0 -1.022908 0.020183 -0.390726 15 1 0 0.515439 0.905180 -0.339066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524908 0.000000 3 C 2.541824 1.525890 0.000000 4 C 3.899102 2.535981 1.522031 0.000000 5 H 4.694064 3.478587 2.157596 1.092602 0.000000 6 H 4.214445 2.784348 2.161199 1.096427 1.775410 7 H 4.215127 2.807309 2.173510 1.094305 1.778778 8 H 2.748772 2.148275 1.096247 2.150689 2.484233 9 O 2.945875 2.442435 1.435362 2.432538 2.648167 10 H 3.265119 2.622648 1.949853 2.582135 2.892771 11 H 2.165069 1.099746 2.141151 2.760750 3.748831 12 H 2.166075 1.097276 2.148441 2.731937 3.741295 13 H 1.094412 2.167797 2.818523 4.215767 4.894375 14 H 1.093707 2.175123 3.493031 4.705518 5.599950 15 H 1.091503 2.162435 2.775279 4.206566 4.862476 6 7 8 9 10 6 H 0.000000 7 H 1.771018 0.000000 8 H 3.063201 2.509888 0.000000 9 O 2.741192 3.384440 2.002996 0.000000 10 H 2.475968 3.598239 2.808241 0.974140 0.000000 11 H 2.555930 3.142076 3.046551 2.716960 2.480592 12 H 3.065397 2.552589 2.508951 3.376469 3.598223 13 H 4.767142 4.410705 2.578035 3.334263 3.902799 14 H 4.884853 4.904649 3.764511 3.937988 4.099815 15 H 4.435333 4.758412 3.061752 2.605294 2.857162 11 12 13 14 15 11 H 0.000000 12 H 1.757755 0.000000 13 H 3.076611 2.510828 0.000000 14 H 2.498972 2.520434 1.769577 0.000000 15 H 2.528384 3.072104 1.766499 1.775500 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 2.051500 -0.047497 0.100781 2 6 0 0.721353 -0.693815 -0.271140 3 6 0 -0.478253 0.027195 0.336668 4 6 0 -1.799319 -0.651478 0.003854 5 1 0 -2.629964 -0.092667 0.441507 6 1 0 -1.942134 -0.689465 -1.082568 7 1 0 -1.825317 -1.677939 0.382280 8 1 0 -0.354428 0.068051 1.425133 9 8 0 -0.505210 1.407374 -0.056580 10 1 0 -0.642511 1.417097 -1.020947 11 1 0 0.598225 -0.703345 -1.363930 12 1 0 0.704622 -1.743124 0.049308 13 1 0 2.207844 -0.082281 1.183409 14 1 0 2.889873 -0.561947 -0.377411 15 1 0 2.063777 1.000193 -0.205121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0024277 3.4583958 2.6841062 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 193.5016154949 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 1 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-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 -0.000041 0.000139 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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(RHF) = -232.147931856 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730349625D-01 E2= -0.8605802160D-01 alpha-beta T2 = 0.1686559466D+00 E2= -0.5355865116D+00 beta-beta T2 = 0.2730349625D-01 E2= -0.8605802160D-01 ANorm= 0.1106012179D+01 E2 = -0.7077025548D+00 EUMP2 = -0.23285563441058D+03 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=11305634. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.29D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.58D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-08 Max=5.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.00D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.56D-10 Max=7.13D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.07D-10 Max=1.76D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.82D-11 Max=4.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000014930 0.000027047 0.000000920 2 6 -0.000054633 -0.000031982 -0.000010963 3 6 0.000208945 0.000202941 -0.000086013 4 6 -0.000039606 -0.000027382 0.000057763 5 1 -0.000020995 0.000004694 -0.000011985 6 1 0.000009608 -0.000006673 0.000002912 7 1 0.000009406 0.000025767 -0.000025717 8 1 -0.000017459 -0.000006565 -0.000003369 9 8 -0.000102139 -0.000269059 0.000020115 10 1 -0.000031131 0.000076855 0.000032845 11 1 0.000008592 -0.000005023 -0.000006104 12 1 0.000024493 0.000017983 -0.000001274 13 1 0.000004344 0.000020653 0.000017374 14 1 0.000018589 -0.000004391 0.000016162 15 1 -0.000003085 -0.000024866 -0.000002667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269059 RMS 0.000066626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238695 RMS 0.000033981 Search for a local minimum. Step number 7 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 7 DE= -2.99D-06 DEPred=-2.11D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.1088D+00 7.5869D-02 Trust test= 1.41D+00 RLast= 2.53D-02 DXMaxT set to 6.59D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00297 0.00393 0.00431 0.03723 Eigenvalues --- 0.04503 0.04833 0.05112 0.05481 0.05506 Eigenvalues --- 0.05602 0.05728 0.07794 0.08340 0.12278 Eigenvalues --- 0.15076 0.15981 0.16003 0.16009 0.16059 Eigenvalues --- 0.16255 0.16674 0.17867 0.20541 0.22246 Eigenvalues --- 0.28452 0.29009 0.29692 0.31822 0.31939 Eigenvalues --- 0.32060 0.32092 0.32107 0.32151 0.32361 Eigenvalues --- 0.32992 0.34247 0.38110 0.60311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42136910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20965 -0.26004 0.01645 0.03824 -0.00429 Iteration 1 RMS(Cart)= 0.00064173 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88166 -0.00003 0.00008 -0.00018 -0.00011 2.88155 R2 2.06814 -0.00002 -0.00003 -0.00004 -0.00007 2.06807 R3 2.06681 -0.00002 0.00001 -0.00007 -0.00006 2.06674 R4 2.06264 -0.00002 -0.00004 -0.00003 -0.00007 2.06257 R5 2.88351 0.00001 0.00013 -0.00004 0.00008 2.88360 R6 2.07822 -0.00001 -0.00002 -0.00002 -0.00004 2.07818 R7 2.07355 -0.00003 -0.00013 0.00003 -0.00010 2.07345 R8 2.87622 0.00002 0.00000 0.00011 0.00011 2.87633 R9 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07160 R10 2.71244 -0.00024 -0.00054 -0.00024 -0.00078 2.71166 R11 2.06472 -0.00002 0.00001 -0.00007 -0.00006 2.06466 R12 2.07195 -0.00001 -0.00002 0.00000 -0.00002 2.07192 R13 2.06794 -0.00003 -0.00006 -0.00005 -0.00011 2.06783 R14 1.84086 0.00009 -0.00008 0.00018 0.00010 1.84096 A1 1.93094 -0.00002 0.00003 -0.00018 -0.00014 1.93080 A2 1.94189 -0.00001 0.00004 -0.00007 -0.00003 1.94186 A3 1.92654 0.00002 0.00016 0.00002 0.00018 1.92672 A4 1.88395 0.00001 -0.00005 0.00011 0.00006 1.88401 A5 1.88193 -0.00001 -0.00001 -0.00010 -0.00011 1.88183 A6 1.89688 0.00000 -0.00018 0.00022 0.00004 1.89692 A7 1.96962 0.00000 -0.00008 0.00001 -0.00007 1.96955 A8 1.92164 0.00000 -0.00007 0.00003 -0.00004 1.92160 A9 1.92558 0.00001 -0.00009 0.00013 0.00004 1.92562 A10 1.88797 0.00000 -0.00008 0.00009 0.00002 1.88799 A11 1.90027 -0.00001 0.00022 -0.00029 -0.00007 1.90020 A12 1.85480 0.00000 0.00010 0.00004 0.00014 1.85493 A13 1.96554 -0.00005 -0.00018 -0.00022 -0.00040 1.96514 A14 1.90108 0.00001 -0.00002 -0.00016 -0.00018 1.90091 A15 1.93905 0.00000 0.00001 0.00001 0.00002 1.93907 A16 1.90898 0.00001 -0.00007 0.00010 0.00003 1.90900 A17 1.93109 0.00004 0.00014 0.00022 0.00036 1.93145 A18 1.81142 -0.00001 0.00014 0.00007 0.00021 1.81163 A19 1.92220 0.00000 0.00017 -0.00015 0.00002 1.92223 A20 1.92322 0.00001 -0.00002 0.00012 0.00010 1.92332 A21 1.94256 -0.00002 -0.00003 -0.00011 -0.00014 1.94241 A22 1.89188 0.00000 -0.00006 0.00003 -0.00004 1.89185 A23 1.89986 0.00001 -0.00010 0.00012 0.00002 1.89989 A24 1.88290 0.00001 0.00003 0.00000 0.00003 1.88294 A25 1.85820 0.00002 0.00037 -0.00009 0.00027 1.85848 D1 1.08382 -0.00001 -0.00100 -0.00012 -0.00112 1.08270 D2 -3.08800 -0.00001 -0.00120 0.00002 -0.00118 -3.08917 D3 -1.04621 0.00000 -0.00116 0.00015 -0.00101 -1.04722 D4 -3.10526 -0.00001 -0.00102 -0.00014 -0.00116 -3.10642 D5 -0.99389 -0.00001 -0.00121 0.00000 -0.00121 -0.99510 D6 1.04790 0.00000 -0.00118 0.00013 -0.00105 1.04685 D7 -0.99780 0.00000 -0.00111 0.00010 -0.00101 -0.99881 D8 1.11357 0.00000 -0.00131 0.00024 -0.00107 1.11251 D9 -3.12782 0.00001 -0.00128 0.00037 -0.00090 -3.12872 D10 -3.10522 0.00000 -0.00035 -0.00002 -0.00036 -3.10558 D11 -0.98432 -0.00001 -0.00057 -0.00014 -0.00072 -0.98503 D12 1.00053 -0.00001 -0.00041 -0.00015 -0.00056 0.99997 D13 1.04754 0.00001 -0.00016 -0.00012 -0.00028 1.04726 D14 -3.11474 0.00000 -0.00038 -0.00025 -0.00063 -3.11537 D15 -1.12990 -0.00001 -0.00022 -0.00025 -0.00047 -1.13037 D16 -0.96102 0.00001 -0.00035 -0.00006 -0.00041 -0.96143 D17 1.15988 0.00000 -0.00058 -0.00018 -0.00076 1.15912 D18 -3.13846 -0.00001 -0.00041 -0.00019 -0.00060 -3.13906 D19 -3.12252 -0.00001 0.00004 -0.00049 -0.00045 -3.12296 D20 -1.03620 0.00000 0.00006 -0.00047 -0.00041 -1.03661 D21 1.05192 0.00000 0.00006 -0.00046 -0.00039 1.05153 D22 1.04426 0.00001 0.00023 -0.00021 0.00002 1.04428 D23 3.13058 0.00001 0.00025 -0.00019 0.00006 3.13064 D24 -1.06449 0.00001 0.00026 -0.00018 0.00008 -1.06441 D25 -0.94072 -0.00001 0.00003 -0.00047 -0.00044 -0.94116 D26 1.14559 -0.00001 0.00005 -0.00045 -0.00040 1.14519 D27 -3.04947 -0.00001 0.00006 -0.00044 -0.00038 -3.04985 D28 1.13108 -0.00001 0.00033 0.00065 0.00098 1.13206 D29 -1.06565 0.00002 0.00045 0.00076 0.00121 -1.06444 D30 -3.11162 -0.00001 0.00039 0.00051 0.00090 -3.11072 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.575007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004839 0.011030 0.008760 2 6 0 -0.008918 -0.042519 1.532666 3 6 0 1.394530 -0.005896 2.130554 4 6 0 1.386176 -0.110096 3.649050 5 1 0 2.407107 -0.060929 4.035039 6 1 0 0.812298 0.717681 4.082150 7 1 0 0.927492 -1.046631 3.980549 8 1 0 1.980574 -0.832635 1.712459 9 8 0 2.105919 1.166234 1.707326 10 1 0 1.631124 1.928858 2.084194 11 1 0 -0.577184 0.806740 1.939142 12 1 0 -0.519507 -0.949131 1.880881 13 1 0 0.513148 -0.859120 -0.406194 14 1 0 -1.022997 0.019148 -0.390504 15 1 0 0.514263 0.905972 -0.338964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541757 1.525935 0.000000 4 C 3.898886 2.535732 1.522090 0.000000 5 H 4.693995 3.478417 2.157639 1.092569 0.000000 6 H 4.214212 2.784272 2.161316 1.096415 1.775350 7 H 4.214617 2.806641 2.173415 1.094248 1.778718 8 H 2.748860 2.148182 1.096243 2.150757 2.484318 9 O 2.945322 2.442156 1.434951 2.432559 2.648565 10 H 3.265252 2.623023 1.949717 2.581881 2.892611 11 H 2.164973 1.099723 2.141185 2.760282 3.748550 12 H 2.166018 1.097224 2.148387 2.731671 3.740905 13 H 1.094376 2.167618 2.817786 4.215237 4.893746 14 H 1.093674 2.175027 3.492964 4.705190 5.599773 15 H 1.091467 2.162488 2.775769 4.206767 4.863092 6 7 8 9 10 6 H 0.000000 7 H 1.770985 0.000000 8 H 3.063296 2.509782 0.000000 9 O 2.741250 3.384229 2.002802 0.000000 10 H 2.475734 3.597887 2.808228 0.974194 0.000000 11 H 2.555597 3.141079 3.046484 2.716987 2.481293 12 H 3.065542 2.551845 2.508454 3.376056 3.598523 13 H 4.766658 4.410256 2.577350 3.332559 3.901888 14 H 4.884761 4.903712 3.764230 3.937869 4.100669 15 H 4.435148 4.758320 3.062868 2.605457 2.857511 11 12 13 14 15 11 H 0.000000 12 H 1.757784 0.000000 13 H 3.076446 2.511015 0.000000 14 H 2.499260 2.519972 1.769560 0.000000 15 H 2.528018 3.072101 1.766373 1.775467 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 2.051339 -0.047592 0.100557 2 6 0 0.721158 -0.694004 -0.270855 3 6 0 -0.478308 0.027526 0.336723 4 6 0 -1.799301 -0.651333 0.003727 5 1 0 -2.630049 -0.092742 0.441382 6 1 0 -1.942126 -0.689280 -1.082683 7 1 0 -1.825037 -1.677759 0.382100 8 1 0 -0.354519 0.068248 1.425193 9 8 0 -0.504752 1.407271 -0.056584 10 1 0 -0.642838 1.417207 -1.020891 11 1 0 0.597941 -0.704074 -1.363607 12 1 0 0.704298 -1.743052 0.050258 13 1 0 2.207119 -0.080829 1.183279 14 1 0 2.889671 -0.563100 -0.376491 15 1 0 2.064232 0.999632 -0.206779 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0032128 3.4589955 2.6844696 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 193.5130059563 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 1 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-13362/359587/Gau-27760.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000004 0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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(RHF) = -232.147945314 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730202882D-01 E2= -0.8605755475D-01 alpha-beta T2 = 0.1686434351D+00 E2= -0.5355741695D+00 beta-beta T2 = 0.2730202882D-01 E2= -0.8605755475D-01 ANorm= 0.1106005196D+01 E2 = -0.7076892790D+00 EUMP2 = -0.23285563459272D+03 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=11305634. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.56D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-08 Max=5.36D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.00D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.56D-10 Max=7.14D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=1.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.83D-11 Max=4.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000017041 0.000003806 -0.000002634 2 6 -0.000015253 -0.000004497 -0.000018793 3 6 0.000022296 0.000050231 -0.000008786 4 6 0.000003740 -0.000010478 0.000015825 5 1 0.000005141 0.000004320 0.000002864 6 1 -0.000000015 0.000000585 -0.000005665 7 1 -0.000002186 -0.000001570 -0.000006218 8 1 -0.000001898 -0.000008201 0.000003403 9 8 0.000009290 -0.000049398 0.000002463 10 1 -0.000012540 0.000025351 0.000009104 11 1 -0.000003784 -0.000000642 0.000006802 12 1 -0.000000123 -0.000003734 0.000004836 13 1 0.000006176 -0.000003780 -0.000004359 14 1 0.000000837 -0.000000880 0.000000795 15 1 0.000005358 -0.000001113 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050231 RMS 0.000013516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029478 RMS 0.000007035 Search for a local minimum. Step number 8 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 7 8 DE= -1.82D-07 DEPred=-1.58D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.34D-03 DXMaxT set to 6.59D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00297 0.00380 0.00428 0.03756 Eigenvalues --- 0.04322 0.04846 0.05147 0.05481 0.05519 Eigenvalues --- 0.05579 0.05733 0.07847 0.08355 0.12330 Eigenvalues --- 0.14933 0.15974 0.15980 0.16016 0.16107 Eigenvalues --- 0.16265 0.16548 0.18135 0.19962 0.22326 Eigenvalues --- 0.27520 0.29005 0.29964 0.31823 0.31970 Eigenvalues --- 0.32054 0.32086 0.32109 0.32148 0.32356 Eigenvalues --- 0.33196 0.34581 0.37513 0.57857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.04097 -0.01655 -0.05432 0.02694 0.00296 Iteration 1 RMS(Cart)= 0.00017276 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 2.88155 0.00001 0.00000 0.00001 0.00002 2.88157 R2 2.06807 0.00001 0.00000 0.00002 0.00002 2.06809 R3 2.06674 0.00000 0.00000 -0.00001 -0.00001 2.06674 R4 2.06257 0.00000 0.00000 0.00000 0.00000 2.06258 R5 2.88360 0.00003 0.00002 0.00009 0.00011 2.88370 R6 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R7 2.07345 0.00000 -0.00001 0.00002 0.00001 2.07346 R8 2.87633 0.00001 0.00001 0.00002 0.00004 2.87637 R9 2.07160 0.00000 0.00001 0.00001 0.00001 2.07161 R10 2.71166 -0.00002 -0.00009 -0.00003 -0.00013 2.71154 R11 2.06466 0.00001 0.00000 0.00002 0.00002 2.06467 R12 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07192 R13 2.06783 0.00000 0.00000 -0.00001 -0.00001 2.06782 R14 1.84096 0.00003 0.00001 0.00004 0.00004 1.84100 A1 1.93080 0.00000 -0.00001 0.00001 0.00000 1.93080 A2 1.94186 0.00000 0.00000 0.00002 0.00002 1.94188 A3 1.92672 0.00000 0.00004 -0.00003 0.00000 1.92672 A4 1.88401 0.00000 0.00001 0.00001 0.00001 1.88402 A5 1.88183 0.00000 -0.00002 -0.00003 -0.00005 1.88178 A6 1.89692 0.00000 -0.00001 0.00003 0.00002 1.89694 A7 1.96955 0.00001 -0.00001 0.00005 0.00005 1.96960 A8 1.92160 0.00000 0.00000 0.00003 0.00003 1.92163 A9 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A10 1.88799 0.00000 -0.00002 0.00002 0.00000 1.88799 A11 1.90020 -0.00001 0.00002 -0.00007 -0.00005 1.90015 A12 1.85493 0.00000 0.00001 -0.00004 -0.00003 1.85490 A13 1.96514 0.00000 -0.00004 0.00000 -0.00004 1.96510 A14 1.90091 0.00000 -0.00003 -0.00004 -0.00007 1.90084 A15 1.93907 0.00001 0.00002 0.00010 0.00012 1.93919 A16 1.90900 0.00000 -0.00001 -0.00008 -0.00009 1.90891 A17 1.93145 0.00000 0.00005 0.00000 0.00004 1.93150 A18 1.81163 0.00000 0.00002 0.00001 0.00003 1.81166 A19 1.92223 0.00000 0.00000 0.00004 0.00004 1.92227 A20 1.92332 -0.00001 0.00000 -0.00005 -0.00005 1.92327 A21 1.94241 -0.00001 -0.00001 -0.00005 -0.00006 1.94236 A22 1.89185 0.00000 -0.00001 0.00001 0.00000 1.89185 A23 1.89989 0.00000 0.00000 0.00004 0.00004 1.89993 A24 1.88294 0.00001 0.00002 0.00001 0.00003 1.88296 A25 1.85848 0.00001 0.00005 0.00002 0.00007 1.85855 D1 1.08270 0.00000 -0.00014 0.00004 -0.00010 1.08260 D2 -3.08917 0.00000 -0.00016 0.00012 -0.00005 -3.08922 D3 -1.04722 0.00000 -0.00015 0.00009 -0.00007 -1.04728 D4 -3.10642 0.00000 -0.00014 0.00007 -0.00007 -3.10649 D5 -0.99510 0.00000 -0.00017 0.00015 -0.00002 -0.99512 D6 1.04685 0.00000 -0.00016 0.00012 -0.00004 1.04681 D7 -0.99881 0.00000 -0.00013 0.00010 -0.00004 -0.99885 D8 1.11251 0.00000 -0.00016 0.00017 0.00001 1.11252 D9 -3.12872 0.00000 -0.00015 0.00015 0.00000 -3.12873 D10 -3.10558 0.00000 -0.00015 0.00001 -0.00014 -3.10573 D11 -0.98503 0.00000 -0.00021 -0.00012 -0.00033 -0.98536 D12 0.99997 0.00000 -0.00020 -0.00007 -0.00027 0.99970 D13 1.04726 0.00000 -0.00013 -0.00007 -0.00021 1.04706 D14 -3.11537 -0.00001 -0.00020 -0.00020 -0.00040 -3.11577 D15 -1.13037 0.00000 -0.00018 -0.00015 -0.00034 -1.13071 D16 -0.96143 0.00000 -0.00014 0.00000 -0.00014 -0.96157 D17 1.15912 0.00000 -0.00020 -0.00013 -0.00033 1.15879 D18 -3.13906 0.00000 -0.00019 -0.00008 -0.00027 -3.13933 D19 -3.12296 0.00000 0.00000 0.00009 0.00009 -3.12288 D20 -1.03661 0.00000 -0.00002 0.00009 0.00008 -1.03653 D21 1.05153 -0.00001 0.00000 0.00004 0.00004 1.05157 D22 1.04428 0.00000 0.00007 0.00019 0.00026 1.04455 D23 3.13064 0.00000 0.00006 0.00020 0.00026 3.13089 D24 -1.06441 0.00000 0.00007 0.00015 0.00022 -1.06419 D25 -0.94116 0.00001 0.00003 0.00022 0.00026 -0.94091 D26 1.14519 0.00001 0.00002 0.00023 0.00025 1.14544 D27 -3.04985 0.00000 0.00003 0.00018 0.00021 -3.04964 D28 1.13206 0.00000 -0.00039 0.00027 -0.00012 1.13194 D29 -1.06444 0.00000 -0.00039 0.00019 -0.00020 -1.06463 D30 -3.11072 0.00000 -0.00041 0.00028 -0.00013 -3.11085 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.127622D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,9) 1.435 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9742 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6267 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2606 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.3927 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.9457 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.8207 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.6853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.847 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0994 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.3299 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.1738 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.8733 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2798 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5942 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9139 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.1005 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3777 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.664 -DE/DX = 0.0 ! ! A18 A(8,3,9) 103.7987 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1355 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1983 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2922 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3949 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.8554 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8845 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.4828 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 62.0339 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -176.9966 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -60.0012 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -177.9847 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -57.0152 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 59.9803 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.2276 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 63.7419 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -179.2627 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.9368 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -56.4383 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.294 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 60.0038 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) -178.4977 -DE/DX = 0.0 ! ! D15 D(11,2,3,9) -64.7654 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.0858 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 66.4128 -DE/DX = 0.0 ! ! D18 D(12,2,3,9) -179.855 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9326 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.3933 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.2482 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.833 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 179.3723 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.9862 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -53.9246 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 65.6147 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -174.7438 -DE/DX = 0.0 ! ! D28 D(2,3,9,10) 64.862 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -60.9878 -DE/DX = 0.0 ! ! D30 D(8,3,9,10) -178.2313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004839 0.011030 0.008760 2 6 0 -0.008918 -0.042519 1.532666 3 6 0 1.394530 -0.005896 2.130554 4 6 0 1.386176 -0.110096 3.649050 5 1 0 2.407107 -0.060929 4.035039 6 1 0 0.812298 0.717681 4.082150 7 1 0 0.927492 -1.046631 3.980549 8 1 0 1.980574 -0.832635 1.712459 9 8 0 2.105919 1.166234 1.707326 10 1 0 1.631124 1.928858 2.084194 11 1 0 -0.577184 0.806740 1.939142 12 1 0 -0.519507 -0.949131 1.880881 13 1 0 0.513148 -0.859120 -0.406194 14 1 0 -1.022997 0.019148 -0.390504 15 1 0 0.514263 0.905972 -0.338964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541757 1.525935 0.000000 4 C 3.898886 2.535732 1.522090 0.000000 5 H 4.693995 3.478417 2.157639 1.092569 0.000000 6 H 4.214212 2.784272 2.161316 1.096415 1.775350 7 H 4.214617 2.806641 2.173415 1.094248 1.778718 8 H 2.748860 2.148182 1.096243 2.150757 2.484318 9 O 2.945322 2.442156 1.434951 2.432559 2.648565 10 H 3.265252 2.623023 1.949717 2.581881 2.892611 11 H 2.164973 1.099723 2.141185 2.760282 3.748550 12 H 2.166018 1.097224 2.148387 2.731671 3.740905 13 H 1.094376 2.167618 2.817786 4.215237 4.893746 14 H 1.093674 2.175027 3.492964 4.705190 5.599773 15 H 1.091467 2.162488 2.775769 4.206767 4.863092 6 7 8 9 10 6 H 0.000000 7 H 1.770985 0.000000 8 H 3.063296 2.509782 0.000000 9 O 2.741250 3.384229 2.002802 0.000000 10 H 2.475734 3.597887 2.808228 0.974194 0.000000 11 H 2.555597 3.141079 3.046484 2.716987 2.481293 12 H 3.065542 2.551845 2.508454 3.376056 3.598523 13 H 4.766658 4.410256 2.577350 3.332559 3.901888 14 H 4.884761 4.903712 3.764230 3.937869 4.100669 15 H 4.435148 4.758320 3.062868 2.605457 2.857511 11 12 13 14 15 11 H 0.000000 12 H 1.757784 0.000000 13 H 3.076446 2.511015 0.000000 14 H 2.499260 2.519972 1.769560 0.000000 15 H 2.528018 3.072101 1.766373 1.775467 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 2.051339 -0.047592 0.100557 2 6 0 0.721158 -0.694004 -0.270855 3 6 0 -0.478308 0.027526 0.336723 4 6 0 -1.799301 -0.651333 0.003727 5 1 0 -2.630049 -0.092742 0.441382 6 1 0 -1.942126 -0.689280 -1.082683 7 1 0 -1.825037 -1.677759 0.382100 8 1 0 -0.354519 0.068248 1.425193 9 8 0 -0.504752 1.407271 -0.056584 10 1 0 -0.642838 1.417207 -1.020891 11 1 0 0.597941 -0.704074 -1.363607 12 1 0 0.704298 -1.743052 0.050258 13 1 0 2.207119 -0.080829 1.183279 14 1 0 2.889671 -0.563100 -0.376491 15 1 0 2.064232 0.999632 -0.206779 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0032128 3.4589955 2.6844696 ********************************************************************** 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 -- -20.55609 -11.27658 -11.22211 -11.21776 -11.21000 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57818 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46110 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41977 0.42575 0.43782 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87939 0.91177 0.94784 0.99787 1.03375 Alpha virt. eigenvalues -- 1.10904 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22302 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59604 1.62920 1.67241 1.75208 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94640 2.03962 2.07946 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34387 Alpha virt. eigenvalues -- 2.44753 2.51499 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69773 2.71599 2.81142 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05038 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67821 4.81221 4.97313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100458 0.333313 -0.053525 0.004797 -0.000105 -0.000100 2 C 0.333313 5.152484 0.358041 -0.071300 0.005105 -0.006308 3 C -0.053525 0.358041 4.753724 0.364590 -0.035236 -0.035621 4 C 0.004797 -0.071300 0.364590 5.154131 0.391455 0.380876 5 H -0.000105 0.005105 -0.035236 0.391455 0.510893 -0.027205 6 H -0.000100 -0.006308 -0.035621 0.380876 -0.027205 0.558691 7 H -0.000146 -0.000063 -0.033353 0.376721 -0.022897 -0.026079 8 H -0.004237 -0.052699 0.413516 -0.047511 -0.003793 0.004462 9 O -0.002595 -0.054448 0.213637 -0.050191 0.001239 -0.000984 10 H -0.000305 -0.004512 -0.027136 -0.004753 -0.000416 0.003888 11 H -0.041247 0.387314 -0.040237 -0.005281 -0.000129 0.003419 12 H -0.036613 0.386261 -0.037562 -0.001259 -0.000104 0.000384 13 H 0.392404 -0.039450 -0.003922 -0.000077 0.000000 0.000002 14 H 0.393390 -0.037403 0.004342 -0.000074 0.000001 0.000000 15 H 0.392918 -0.036411 -0.006514 0.000104 -0.000001 0.000004 7 8 9 10 11 12 1 C -0.000146 -0.004237 -0.002595 -0.000305 -0.041247 -0.036613 2 C -0.000063 -0.052699 -0.054448 -0.004512 0.387314 0.386261 3 C -0.033353 0.413516 0.213637 -0.027136 -0.040237 -0.037562 4 C 0.376721 -0.047511 -0.050191 -0.004753 -0.005281 -0.001259 5 H -0.022897 -0.003793 0.001239 -0.000416 -0.000129 -0.000104 6 H -0.026079 0.004462 -0.000984 0.003888 0.003419 0.000384 7 H 0.541873 -0.000681 0.003138 -0.000019 0.000363 0.000305 8 H -0.000681 0.550124 -0.040658 0.006336 0.004942 -0.000194 9 O 0.003138 -0.040658 8.415031 0.252546 -0.001077 0.003142 10 H -0.000019 0.006336 0.252546 0.345406 0.004030 -0.000001 11 H 0.000363 0.004942 -0.001077 0.004030 0.577483 -0.028408 12 H 0.000305 -0.000194 0.003142 -0.000001 -0.028408 0.558438 13 H 0.000006 0.002982 0.000120 0.000043 0.004222 -0.002754 14 H -0.000002 -0.000105 0.000076 -0.000038 -0.003038 -0.002497 15 H -0.000011 0.000191 0.007298 0.000078 -0.002142 0.004002 13 14 15 1 C 0.392404 0.393390 0.392918 2 C -0.039450 -0.037403 -0.036411 3 C -0.003922 0.004342 -0.006514 4 C -0.000077 -0.000074 0.000104 5 H 0.000000 0.000001 -0.000001 6 H 0.000002 0.000000 0.000004 7 H 0.000006 -0.000002 -0.000011 8 H 0.002982 -0.000105 0.000191 9 O 0.000120 0.000076 0.007298 10 H 0.000043 -0.000038 0.000078 11 H 0.004222 -0.003038 -0.002142 12 H -0.002754 -0.002497 0.004002 13 H 0.543712 -0.027696 -0.026197 14 H -0.027696 0.541214 -0.026399 15 H -0.026197 -0.026399 0.511774 Mulliken charges: 1 1 C -0.478406 2 C -0.319924 3 C 0.165257 4 C -0.492230 5 H 0.181193 6 H 0.144572 7 H 0.160845 8 H 0.167326 9 O -0.746273 10 H 0.424854 11 H 0.139787 12 H 0.156860 13 H 0.156604 14 H 0.158228 15 H 0.181306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017733 2 C -0.023276 3 C 0.332583 4 C -0.005620 9 O -0.321419 Electronic spatial extent (au): = 520.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2022 Y= -1.4947 Z= -1.0234 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8265 YY= -36.3904 ZZ= -30.8977 XY= 0.3473 XZ= 0.7014 YZ= -2.5452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1216 YY= -2.6855 ZZ= 2.8072 XY= 0.3473 XZ= 0.7014 YZ= -2.5452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6445 YYY= 0.5975 ZZZ= -2.2844 XYY= 0.3878 XXY= 2.0888 XXZ= -0.5848 XZZ= -2.3926 YZZ= 5.1726 YYZ= -3.3791 XYZ= 1.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3114 YYYY= -176.5650 ZZZZ= -67.8284 XXXY= -7.7131 XXXZ= -3.8540 YYYX= 0.0128 YYYZ= -9.9334 ZZZX= 3.6499 ZZZY= -4.6020 XXYY= -104.8774 XXZZ= -86.1289 YYZZ= -37.2601 XXYZ= -1.0414 YYXZ= 1.4836 ZZXY= -3.3041 N-N= 1.935130059563D+02 E-N=-9.300454374768D+02 KE= 2.317391147566D+02 B after Tr= 0.019160 0.025931 0.010956 Rot= 0.999977 -0.004264 0.001577 -0.005022 Ang= -0.78 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 O,3,B8,2,A7,1,D6,0 H,9,B9,3,A8,2,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52485225 B2=1.52593458 B3=1.52209035 B4=1.09256859 B5=1.09641484 B6=1.09424808 B7=1.09624291 B8=1.43495122 B9=0.97419428 B10=1.09972307 B11=1.09722374 B12=1.09437613 B13=1.09367421 B14=1.09146722 A1=112.84698636 A2=112.59415327 A3=110.13554344 A4=110.19826067 A5=111.29215153 A6=108.91388294 A7=111.10050607 A8=106.48281505 A9=110.09941248 A10=110.32992076 A11=110.62670045 A12=111.26057723 A13=110.39273701 D1=-177.93683 D2=-178.93263097 D3=-59.39331313 D4=60.24817655 D5=-56.43831332 D6=57.29395895 D7=64.86204211 D8=120.96952522 D9=-122.03503559 D10=62.03387533 D11=-177.98468719 D12=-57.22764685 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C4H10O1\ZDANOVSKAIA\07-Apr- 2019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\S-2-butanol (C4H10 O)\\0,1\C,-0.0127064024,0.0051006975,0.0135767637\C,-0.0167851062,-0.0 484487597,1.5374829973\C,1.3866624841,-0.0118249697,2.1353708673\C,1.3 783080998,-0.1160254066,3.653867332\H,2.3992395587,-0.0668580143,4.039 8565047\H,0.8044302484,0.7117511249,4.0869674695\H,0.9196248688,-1.052 5601753,3.9853657354\H,1.9727070281,-0.8385639518,1.7172764092\O,2.098 0514948,1.1603049838,1.7121427283\H,1.6232569255,1.9229286224,2.089011 1359\H,-0.5850516816,0.800810359,1.9439591832\H,-0.5273742626,-0.95506 03799,1.8856984698\H,0.5052806675,-0.8650496298,-0.4013773607\H,-1.030 8646375,0.0132185172,-0.3856865505\H,0.506395739,0.9000429349,-0.33414 73371\\Version=EM64L-G09RevD.01\State=1-A\HF=-232.1479453\MP2=-232.855 6346\RMSD=3.161e-09\RMSF=1.352e-05\Dipole=-0.5383857,-0.0095383,0.3905 57\PG=C01 [X(C4H10O1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 1 minutes 27.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:03:46 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359587/Gau-27760.chk" -------------------- S-2-butanol (C4H10O) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0048389791,0.0110301177,0.0087596519 C,0,-0.0089176828,-0.0425193395,1.5326658855 C,0,1.3945299075,-0.0058955496,2.1305537555 C,0,1.3861755232,-0.1100959865,3.6490502202 H,0,2.407106982,-0.0609285941,4.0350393929 H,0,0.8122976717,0.7176805451,4.0821503577 H,0,0.9274922922,-1.0466307551,3.9805486236 H,0,1.9805744515,-0.8326345317,1.7124592974 O,0,2.1059189182,1.1662344039,1.7073256165 H,0,1.6311243489,1.9288580426,2.0841940241 H,0,-0.5771842583,0.8067397791,1.9391420714 H,0,-0.5195068392,-0.9491309597,1.8808813579 H,0,0.5131480909,-0.8591202096,-0.4061944725 H,0,-1.0229972142,0.0191479374,-0.3905036623 H,0,0.5142631624,0.905972355,-0.3389644489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5259 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0972 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.435 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(9,10) 0.9742 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.6267 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.2606 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.3927 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.9457 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.8207 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.6853 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.847 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.0994 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.3299 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.1738 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.8733 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.2798 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5942 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9139 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 111.1005 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.3777 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.664 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 103.7987 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.1355 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.1983 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.2922 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.3949 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.8554 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.8845 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 106.4828 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 62.0339 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -176.9966 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) -60.0012 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -177.9847 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -57.0152 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 59.9803 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -57.2276 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) 63.7419 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -179.2627 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -177.9368 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -56.4383 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 57.294 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 60.0038 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) -178.4977 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,9) -64.7654 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -55.0858 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,8) 66.4128 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,9) -179.855 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -178.9326 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -59.3933 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 60.2482 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 59.833 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 179.3723 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -60.9862 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -53.9246 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 65.6147 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -174.7438 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,10) 64.862 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) -60.9878 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,10) -178.2313 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 -0.004839 0.011030 0.008760 2 6 0 -0.008918 -0.042519 1.532666 3 6 0 1.394530 -0.005896 2.130554 4 6 0 1.386176 -0.110096 3.649050 5 1 0 2.407107 -0.060929 4.035039 6 1 0 0.812298 0.717681 4.082150 7 1 0 0.927492 -1.046631 3.980549 8 1 0 1.980574 -0.832635 1.712459 9 8 0 2.105919 1.166234 1.707326 10 1 0 1.631124 1.928858 2.084194 11 1 0 -0.577184 0.806740 1.939142 12 1 0 -0.519507 -0.949131 1.880881 13 1 0 0.513148 -0.859120 -0.406194 14 1 0 -1.022997 0.019148 -0.390504 15 1 0 0.514263 0.905972 -0.338964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541757 1.525935 0.000000 4 C 3.898886 2.535732 1.522090 0.000000 5 H 4.693995 3.478417 2.157639 1.092569 0.000000 6 H 4.214212 2.784272 2.161316 1.096415 1.775350 7 H 4.214617 2.806641 2.173415 1.094248 1.778718 8 H 2.748860 2.148182 1.096243 2.150757 2.484318 9 O 2.945322 2.442156 1.434951 2.432559 2.648565 10 H 3.265252 2.623023 1.949717 2.581881 2.892611 11 H 2.164973 1.099723 2.141185 2.760282 3.748550 12 H 2.166018 1.097224 2.148387 2.731671 3.740905 13 H 1.094376 2.167618 2.817786 4.215237 4.893746 14 H 1.093674 2.175027 3.492964 4.705190 5.599773 15 H 1.091467 2.162488 2.775769 4.206767 4.863092 6 7 8 9 10 6 H 0.000000 7 H 1.770985 0.000000 8 H 3.063296 2.509782 0.000000 9 O 2.741250 3.384229 2.002802 0.000000 10 H 2.475734 3.597887 2.808228 0.974194 0.000000 11 H 2.555597 3.141079 3.046484 2.716987 2.481293 12 H 3.065542 2.551845 2.508454 3.376056 3.598523 13 H 4.766658 4.410256 2.577350 3.332559 3.901888 14 H 4.884761 4.903712 3.764230 3.937869 4.100669 15 H 4.435148 4.758320 3.062868 2.605457 2.857511 11 12 13 14 15 11 H 0.000000 12 H 1.757784 0.000000 13 H 3.076446 2.511015 0.000000 14 H 2.499260 2.519972 1.769560 0.000000 15 H 2.528018 3.072101 1.766373 1.775467 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 2.051339 -0.047592 0.100557 2 6 0 0.721158 -0.694004 -0.270855 3 6 0 -0.478308 0.027526 0.336723 4 6 0 -1.799301 -0.651333 0.003727 5 1 0 -2.630049 -0.092742 0.441382 6 1 0 -1.942126 -0.689280 -1.082683 7 1 0 -1.825037 -1.677759 0.382100 8 1 0 -0.354519 0.068248 1.425193 9 8 0 -0.504752 1.407271 -0.056584 10 1 0 -0.642838 1.417207 -1.020891 11 1 0 0.597941 -0.704074 -1.363607 12 1 0 0.704298 -1.743052 0.050258 13 1 0 2.207119 -0.080829 1.183279 14 1 0 2.889671 -0.563100 -0.376491 15 1 0 2.064232 0.999632 -0.206779 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0032128 3.4589955 2.6844696 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 193.5130059563 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 1 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-13362/359587/Gau-27760.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=11327801. 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(RHF) = -232.147945314 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 2982126 words. Estimated scratch disk usage= 27568212 words. Actual scratch disk usage= 25276500 words. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730202882D-01 E2= -0.8605755477D-01 alpha-beta T2 = 0.1686434352D+00 E2= -0.5355741696D+00 beta-beta T2 = 0.2730202882D-01 E2= -0.8605755477D-01 ANorm= 0.1106005196D+01 E2 = -0.7076892791D+00 EUMP2 = -0.23285563459287D+03 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=11303263. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 1.11D+01 1.08D+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= 2.33D-01 7.14D-02. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 4.38D-03 1.05D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 3.07D-05 7.40D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 1.82D-07 4.94D-05. 45 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 7.78D-10 3.84D-06. 19 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 3.11D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 3.24D-15 2.08D-09 XBig12= 1.20D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 292 with 48 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 4829832 In DefCFB: NBatch= 1 ICI= 21 ICA= 74 LFMax= 19 Large arrays: LIAPS= 56099400 LIARS= 15501150 words. Semi-Direct transformation. ModeAB= 2 MOrb= 21 LenV= 33203560 LASXX= 7527975 LTotXX= 7527975 LenRXX= 7527975 LTotAB= 7780626 MaxLAS= 9097200 LenRXY= 9097200 NonZer= 15055950 LenScr= 23362560 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 39987735 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 21. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730202882D-01 E2= -0.8605755477D-01 alpha-beta T2 = 0.1686434352D+00 E2= -0.5355741696D+00 beta-beta T2 = 0.2730202882D-01 E2= -0.8605755477D-01 ANorm= 0.1564127548D+01 E2 = -0.7076892791D+00 EUMP2 = -0.23285563459287D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.36D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.56D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-08 Max=5.36D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.00D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.56D-10 Max=7.14D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=1.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.83D-11 Max=4.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 21618160. DD1Dir will call FoFMem 1 times, MxPair= 462 NAB= 231 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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 -- -20.55609 -11.27658 -11.22211 -11.21776 -11.21000 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57818 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46110 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41977 0.42575 0.43782 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87939 0.91177 0.94784 0.99787 1.03375 Alpha virt. eigenvalues -- 1.10904 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22302 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59604 1.62920 1.67241 1.75208 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94640 2.03962 2.07946 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34387 Alpha virt. eigenvalues -- 2.44753 2.51499 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69773 2.71599 2.81142 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05038 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67821 4.81221 4.97313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100458 0.333313 -0.053525 0.004797 -0.000105 -0.000100 2 C 0.333313 5.152484 0.358041 -0.071300 0.005105 -0.006308 3 C -0.053525 0.358041 4.753724 0.364590 -0.035236 -0.035621 4 C 0.004797 -0.071300 0.364590 5.154131 0.391455 0.380876 5 H -0.000105 0.005105 -0.035236 0.391455 0.510893 -0.027205 6 H -0.000100 -0.006308 -0.035621 0.380876 -0.027205 0.558691 7 H -0.000146 -0.000063 -0.033353 0.376721 -0.022897 -0.026079 8 H -0.004237 -0.052699 0.413516 -0.047511 -0.003793 0.004462 9 O -0.002595 -0.054448 0.213637 -0.050191 0.001239 -0.000984 10 H -0.000305 -0.004512 -0.027136 -0.004753 -0.000416 0.003888 11 H -0.041247 0.387314 -0.040237 -0.005281 -0.000129 0.003419 12 H -0.036613 0.386261 -0.037562 -0.001259 -0.000104 0.000384 13 H 0.392404 -0.039450 -0.003922 -0.000077 0.000000 0.000002 14 H 0.393390 -0.037403 0.004342 -0.000074 0.000001 0.000000 15 H 0.392918 -0.036411 -0.006514 0.000104 -0.000001 0.000004 7 8 9 10 11 12 1 C -0.000146 -0.004237 -0.002595 -0.000305 -0.041247 -0.036613 2 C -0.000063 -0.052699 -0.054448 -0.004512 0.387314 0.386261 3 C -0.033353 0.413516 0.213637 -0.027136 -0.040237 -0.037562 4 C 0.376721 -0.047511 -0.050191 -0.004753 -0.005281 -0.001259 5 H -0.022897 -0.003793 0.001239 -0.000416 -0.000129 -0.000104 6 H -0.026079 0.004462 -0.000984 0.003888 0.003419 0.000384 7 H 0.541873 -0.000681 0.003138 -0.000019 0.000363 0.000305 8 H -0.000681 0.550124 -0.040658 0.006336 0.004942 -0.000194 9 O 0.003138 -0.040658 8.415031 0.252546 -0.001077 0.003142 10 H -0.000019 0.006336 0.252546 0.345406 0.004030 -0.000001 11 H 0.000363 0.004942 -0.001077 0.004030 0.577483 -0.028408 12 H 0.000305 -0.000194 0.003142 -0.000001 -0.028408 0.558438 13 H 0.000006 0.002982 0.000120 0.000043 0.004222 -0.002754 14 H -0.000002 -0.000105 0.000076 -0.000038 -0.003038 -0.002497 15 H -0.000011 0.000191 0.007298 0.000078 -0.002142 0.004002 13 14 15 1 C 0.392404 0.393390 0.392918 2 C -0.039450 -0.037403 -0.036411 3 C -0.003922 0.004342 -0.006514 4 C -0.000077 -0.000074 0.000104 5 H 0.000000 0.000001 -0.000001 6 H 0.000002 0.000000 0.000004 7 H 0.000006 -0.000002 -0.000011 8 H 0.002982 -0.000105 0.000191 9 O 0.000120 0.000076 0.007298 10 H 0.000043 -0.000038 0.000078 11 H 0.004222 -0.003038 -0.002142 12 H -0.002754 -0.002497 0.004002 13 H 0.543712 -0.027696 -0.026197 14 H -0.027696 0.541214 -0.026399 15 H -0.026197 -0.026399 0.511774 Mulliken charges: 1 1 C -0.478406 2 C -0.319924 3 C 0.165257 4 C -0.492230 5 H 0.181193 6 H 0.144572 7 H 0.160845 8 H 0.167326 9 O -0.746273 10 H 0.424854 11 H 0.139787 12 H 0.156860 13 H 0.156604 14 H 0.158228 15 H 0.181306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017733 2 C -0.023276 3 C 0.332583 4 C -0.005620 9 O -0.321419 APT charges: 1 1 C 0.044010 2 C 0.040241 3 C 0.483648 4 C -0.011641 5 H -0.008360 6 H -0.019560 7 H -0.005955 8 H -0.050453 9 O -0.605896 10 H 0.247123 11 H -0.049306 12 H -0.034722 13 H -0.015805 14 H -0.025835 15 H 0.012512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014882 2 C -0.043788 3 C 0.433195 4 C -0.045517 9 O -0.358773 Electronic spatial extent (au): = 520.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2022 Y= -1.4947 Z= -1.0234 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8265 YY= -36.3904 ZZ= -30.8977 XY= 0.3473 XZ= 0.7014 YZ= -2.5452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1216 YY= -2.6855 ZZ= 2.8072 XY= 0.3473 XZ= 0.7014 YZ= -2.5452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6445 YYY= 0.5975 ZZZ= -2.2844 XYY= 0.3878 XXY= 2.0888 XXZ= -0.5848 XZZ= -2.3926 YZZ= 5.1726 YYZ= -3.3791 XYZ= 1.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3114 YYYY= -176.5650 ZZZZ= -67.8284 XXXY= -7.7131 XXXZ= -3.8540 YYYX= 0.0128 YYYZ= -9.9334 ZZZX= 3.6499 ZZZY= -4.6020 XXYY= -104.8773 XXZZ= -86.1289 YYZZ= -37.2601 XXYZ= -1.0414 YYXZ= 1.4836 ZZXY= -3.3041 N-N= 1.935130059563D+02 E-N=-9.300454374783D+02 KE= 2.317391147737D+02 Exact polarizability: 49.007 0.236 44.210 0.337 -0.997 43.976 Approx polarizability: 36.152 -0.487 39.196 0.397 -0.952 41.135 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3224 -2.1766 -1.5775 0.0013 0.0013 0.0014 Low frequencies --- 123.2282 231.4301 250.0677 Diagonal vibrational polarizability: 37.5573294 4.2975051 1.5982177 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 -- 123.2282 231.4301 250.0677 Red. masses -- 1.8054 1.1706 2.0734 Frc consts -- 0.0162 0.0369 0.0764 IR Inten -- 0.1457 0.0861 2.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.12 0.02 -0.05 0.03 -0.10 0.12 0.08 2 6 0.01 0.08 -0.11 0.00 0.04 -0.06 0.02 -0.05 -0.09 3 6 0.02 0.04 -0.04 0.01 0.02 -0.03 0.03 -0.08 -0.05 4 6 0.02 -0.03 0.10 0.02 -0.02 0.03 -0.08 0.06 0.08 5 1 0.04 -0.02 0.12 0.02 -0.09 0.13 0.07 -0.02 0.46 6 1 -0.05 -0.13 0.12 -0.07 0.03 0.04 -0.36 0.39 0.11 7 1 0.08 0.00 0.19 0.10 -0.05 -0.03 -0.03 -0.05 -0.21 8 1 0.11 0.08 -0.05 0.05 -0.01 -0.03 0.11 -0.10 -0.06 9 8 -0.06 0.02 -0.08 -0.04 0.03 0.02 0.12 -0.08 -0.04 10 1 -0.15 -0.02 -0.07 -0.13 0.06 0.03 0.03 -0.07 -0.03 11 1 0.06 0.32 -0.12 0.04 0.08 -0.07 0.08 0.01 -0.09 12 1 -0.08 0.01 -0.34 -0.04 0.02 -0.10 0.10 -0.06 -0.13 13 1 0.03 -0.51 0.11 -0.29 0.37 0.09 -0.26 0.14 0.10 14 1 0.01 0.07 -0.08 0.05 -0.40 0.47 0.05 0.25 0.21 15 1 0.04 0.02 0.51 0.31 -0.17 -0.39 -0.21 0.12 0.09 4 5 6 A A A Frequencies -- 268.5377 316.1584 385.3609 Red. masses -- 1.1987 1.0559 2.8210 Frc consts -- 0.0509 0.0622 0.2468 IR Inten -- 0.4572 119.0343 13.7438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.01 -0.01 0.00 -0.01 0.19 0.01 0.00 2 6 0.00 0.00 -0.07 -0.02 0.03 -0.01 0.13 0.01 0.01 3 6 0.01 -0.04 -0.02 -0.02 0.01 0.00 0.01 -0.09 0.00 4 6 -0.02 0.00 0.02 -0.01 -0.04 0.02 -0.12 0.15 0.00 5 1 -0.01 0.34 -0.38 -0.01 -0.08 0.06 0.10 0.48 0.01 6 1 0.17 -0.49 0.01 -0.05 -0.02 0.03 -0.16 0.24 0.01 7 1 -0.25 0.19 0.50 0.06 -0.04 0.01 -0.50 0.16 0.00 8 1 0.03 -0.07 -0.02 -0.02 0.01 0.00 0.01 -0.10 0.00 9 8 0.05 -0.02 0.03 -0.02 0.01 0.00 -0.19 -0.10 0.00 10 1 0.06 0.02 0.03 0.97 -0.02 -0.14 0.14 -0.15 -0.05 11 1 0.01 0.09 -0.07 -0.03 0.06 -0.02 0.17 0.02 0.01 12 1 0.03 -0.02 -0.14 -0.02 0.02 -0.06 0.18 0.00 -0.02 13 1 -0.16 0.12 0.03 -0.03 0.01 0.00 0.23 0.02 -0.01 14 1 0.02 0.03 0.13 -0.02 -0.04 0.01 0.13 -0.06 -0.02 15 1 -0.03 0.03 -0.05 0.05 0.00 -0.01 0.25 0.00 -0.03 7 8 9 A A A Frequencies -- 475.2316 509.8909 800.2483 Red. masses -- 2.0819 2.8463 1.5091 Frc consts -- 0.2770 0.4360 0.5694 IR Inten -- 8.0800 11.9585 0.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.15 -0.03 0.00 -0.04 0.03 -0.01 2 6 -0.06 0.14 0.03 -0.04 -0.09 -0.05 -0.06 0.14 -0.02 3 6 -0.04 -0.02 0.18 0.14 0.01 0.11 0.01 -0.01 -0.05 4 6 -0.01 0.00 -0.02 0.22 0.13 -0.01 0.05 0.02 0.00 5 1 -0.09 -0.04 -0.12 0.19 0.20 -0.16 0.13 0.09 0.05 6 1 0.21 0.15 -0.06 0.48 0.28 -0.05 -0.02 0.01 0.01 7 1 -0.09 -0.05 -0.18 0.01 0.08 -0.15 0.01 0.03 0.04 8 1 -0.10 0.05 0.18 0.27 0.06 0.09 0.06 -0.11 -0.05 9 8 0.09 -0.11 -0.08 -0.15 -0.04 -0.02 0.02 -0.10 0.02 10 1 -0.11 -0.35 -0.05 0.13 -0.21 -0.06 -0.02 -0.05 0.02 11 1 -0.20 0.55 0.04 -0.14 -0.04 -0.04 -0.12 -0.39 0.00 12 1 0.01 0.02 -0.39 -0.09 -0.09 -0.07 0.08 0.29 0.48 13 1 0.06 0.06 -0.02 -0.31 0.03 0.02 -0.17 -0.30 0.00 14 1 -0.09 -0.16 -0.02 0.00 0.11 0.13 -0.18 -0.23 0.02 15 1 0.18 -0.01 -0.11 -0.28 -0.02 0.00 0.40 0.09 0.21 10 11 12 A A A Frequencies -- 847.0132 957.6135 1008.7372 Red. masses -- 1.6260 1.9932 1.2218 Frc consts -- 0.6873 1.0769 0.7325 IR Inten -- 7.0737 11.5873 10.4210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 0.10 0.01 -0.01 -0.03 0.01 0.06 2 6 -0.03 0.05 0.11 -0.03 -0.06 -0.05 0.00 0.01 -0.03 3 6 0.01 -0.02 -0.12 -0.11 0.10 -0.02 0.00 0.03 -0.04 4 6 0.10 0.04 -0.02 0.02 0.15 -0.01 -0.05 0.02 0.07 5 1 0.31 0.16 0.22 -0.25 -0.28 0.01 -0.35 -0.19 -0.23 6 1 -0.25 -0.08 0.03 0.00 -0.20 0.01 0.39 0.09 0.00 7 1 0.16 0.11 0.17 0.67 0.20 0.18 0.04 -0.06 -0.15 8 1 -0.15 -0.09 -0.10 -0.20 -0.02 0.00 0.39 0.02 -0.09 9 8 -0.01 -0.07 0.02 -0.01 -0.14 0.03 0.00 -0.05 0.01 10 1 0.00 0.11 0.02 0.00 -0.11 0.04 0.03 0.07 0.01 11 1 0.17 0.34 0.08 -0.09 -0.06 -0.04 0.39 -0.07 -0.07 12 1 -0.20 -0.03 -0.18 -0.07 -0.05 -0.03 -0.07 0.04 0.06 13 1 0.34 0.19 -0.02 -0.06 0.04 0.02 0.33 0.11 0.00 14 1 -0.26 -0.09 -0.23 0.28 0.18 0.12 -0.24 -0.11 -0.19 15 1 -0.17 -0.09 -0.22 -0.02 0.04 0.06 0.01 -0.05 -0.14 13 14 15 A A A Frequencies -- 1037.3642 1089.4310 1121.3819 Red. masses -- 1.4757 2.6874 1.4453 Frc consts -- 0.9356 1.8793 1.0708 IR Inten -- 18.8983 0.8151 72.1777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 0.13 0.13 0.06 -0.03 -0.02 -0.06 2 6 0.10 -0.05 0.01 -0.19 -0.13 -0.03 0.07 0.00 0.07 3 6 -0.04 -0.06 0.04 -0.12 -0.14 -0.05 -0.03 0.06 -0.07 4 6 0.01 0.07 -0.01 0.12 0.01 0.08 0.00 -0.02 0.05 5 1 -0.11 -0.12 0.03 0.16 0.15 -0.03 -0.02 0.06 -0.09 6 1 0.00 -0.11 0.01 0.34 0.22 0.04 0.20 0.16 0.02 7 1 0.32 0.10 0.09 -0.07 -0.04 -0.08 -0.15 -0.07 -0.11 8 1 -0.15 -0.06 0.05 -0.07 0.00 -0.07 -0.13 0.46 -0.07 9 8 -0.02 0.06 -0.01 0.01 0.06 -0.03 0.00 -0.09 0.01 10 1 -0.01 -0.06 -0.02 0.00 0.38 -0.02 0.01 0.61 0.03 11 1 0.14 0.05 0.01 -0.29 -0.04 -0.02 -0.10 0.19 0.09 12 1 0.62 -0.11 -0.15 0.00 -0.18 -0.17 0.24 -0.06 -0.12 13 1 -0.02 -0.20 -0.04 0.30 0.01 0.04 -0.28 -0.13 -0.03 14 1 -0.34 -0.30 -0.08 -0.04 -0.10 0.00 0.07 0.00 0.10 15 1 0.27 0.02 0.02 0.44 0.13 0.07 0.00 0.02 0.09 16 17 18 A A A Frequencies -- 1178.9115 1228.0195 1303.6195 Red. masses -- 2.1099 2.1101 1.3766 Frc consts -- 1.7278 1.8748 1.3784 IR Inten -- 18.6330 12.6065 5.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.02 -0.03 0.03 0.06 0.00 -0.06 0.09 2 6 -0.07 -0.11 0.04 0.02 -0.09 -0.13 0.00 0.06 -0.09 3 6 0.21 0.09 0.00 -0.08 0.20 0.08 0.03 -0.05 0.06 4 6 -0.09 -0.01 -0.08 0.06 -0.09 -0.04 -0.01 0.02 -0.04 5 1 -0.13 -0.14 0.02 0.33 0.23 0.09 -0.01 -0.05 0.06 6 1 -0.34 -0.22 -0.05 -0.24 0.12 0.00 -0.09 -0.08 -0.02 7 1 0.02 0.02 0.04 -0.31 -0.04 0.05 0.10 0.05 0.06 8 1 0.35 0.23 -0.02 -0.28 0.31 0.10 -0.01 0.26 0.05 9 8 -0.03 -0.04 0.02 0.01 -0.05 0.03 -0.01 -0.02 -0.02 10 1 0.00 0.06 0.02 -0.01 -0.17 0.04 0.01 0.42 -0.01 11 1 -0.39 0.18 0.08 0.31 -0.21 -0.16 -0.46 -0.18 -0.03 12 1 -0.06 -0.17 -0.17 0.11 -0.06 -0.02 0.38 0.11 0.13 13 1 0.10 -0.11 0.00 0.26 0.03 0.01 0.26 0.23 0.06 14 1 -0.17 -0.18 0.01 -0.19 -0.08 -0.11 -0.05 0.08 -0.15 15 1 0.39 0.11 0.07 0.17 -0.01 -0.09 -0.23 -0.13 -0.18 19 20 21 A A A Frequencies -- 1367.8877 1382.7397 1443.9823 Red. masses -- 1.3062 1.3565 1.4781 Frc consts -- 1.4400 1.5281 1.8158 IR Inten -- 3.5719 3.9534 4.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.01 -0.04 0.03 0.01 0.03 0.02 2 6 -0.10 0.01 0.04 -0.03 0.00 0.03 0.14 -0.01 0.00 3 6 -0.07 0.00 0.05 -0.01 0.09 -0.12 -0.13 -0.01 -0.01 4 6 0.01 -0.01 -0.07 0.01 -0.03 0.04 -0.01 -0.02 -0.03 5 1 0.16 0.07 0.12 -0.01 0.09 -0.14 0.17 0.15 0.08 6 1 -0.12 -0.02 -0.04 0.04 0.09 0.02 0.07 0.12 -0.04 7 1 0.06 0.06 0.13 -0.08 -0.07 -0.11 0.17 0.04 0.13 8 1 0.69 0.10 -0.04 0.08 -0.24 -0.12 0.54 0.15 -0.09 9 8 0.00 -0.01 -0.01 0.00 0.01 0.04 0.01 0.01 0.02 10 1 0.00 0.11 0.00 -0.01 -0.50 0.02 0.00 -0.17 0.01 11 1 0.39 0.03 -0.01 -0.40 0.03 0.06 -0.47 0.01 0.06 12 1 0.39 -0.03 -0.05 0.60 -0.04 -0.10 -0.34 -0.01 -0.01 13 1 -0.05 0.05 -0.02 0.07 0.12 0.03 -0.08 -0.15 0.02 14 1 0.18 0.10 0.10 0.05 0.08 -0.03 -0.18 -0.18 -0.07 15 1 -0.02 0.01 0.10 -0.09 -0.06 -0.03 -0.14 -0.02 -0.13 22 23 24 A A A Frequencies -- 1449.8405 1462.9839 1471.1974 Red. masses -- 1.2486 1.3053 1.3077 Frc consts -- 1.5464 1.6461 1.6677 IR Inten -- 31.9458 21.4893 5.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.04 0.02 0.01 0.12 0.05 0.03 2 6 -0.06 0.02 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 3 6 0.04 -0.08 -0.05 -0.05 -0.04 -0.01 0.04 0.05 0.02 4 6 -0.05 0.00 0.00 0.13 0.06 0.02 -0.03 -0.03 -0.01 5 1 0.09 0.12 0.07 -0.28 -0.37 -0.16 0.06 0.08 0.02 6 1 0.17 -0.04 -0.03 -0.44 -0.25 0.09 0.08 0.09 -0.02 7 1 0.22 -0.02 -0.04 -0.49 0.00 -0.17 0.07 0.00 0.06 8 1 -0.18 0.76 -0.07 0.12 0.24 -0.05 -0.08 -0.29 0.06 9 8 0.00 0.02 0.05 0.00 0.01 0.01 -0.01 -0.01 -0.02 10 1 -0.01 -0.42 0.03 0.01 -0.11 0.01 0.01 0.17 -0.01 11 1 0.17 -0.10 -0.03 0.01 -0.02 0.00 0.13 0.00 -0.02 12 1 0.04 0.00 -0.05 0.00 0.00 -0.02 0.16 -0.02 -0.01 13 1 -0.12 -0.01 0.02 -0.17 -0.08 0.03 -0.45 -0.20 0.09 14 1 -0.04 -0.06 -0.06 -0.10 -0.13 -0.07 -0.28 -0.36 -0.22 15 1 -0.12 0.00 -0.01 -0.20 0.00 -0.05 -0.50 0.00 -0.15 25 26 27 A A A Frequencies -- 1544.8872 1556.8698 1559.3942 Red. masses -- 1.0758 1.0588 1.0526 Frc consts -- 1.5128 1.5121 1.5080 IR Inten -- 0.3830 5.6895 0.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 2 6 -0.01 -0.06 -0.04 -0.01 -0.02 -0.01 0.01 0.00 0.01 3 6 -0.02 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.02 -0.01 4 6 -0.01 0.02 0.01 0.02 -0.02 -0.04 -0.02 0.04 -0.03 5 1 0.10 0.12 0.06 -0.16 -0.33 0.05 0.12 -0.24 0.57 6 1 0.04 -0.27 0.01 0.07 0.50 -0.05 0.44 -0.33 -0.07 7 1 0.04 -0.09 -0.26 -0.18 0.21 0.57 -0.33 0.03 -0.03 8 1 0.02 0.03 -0.01 -0.06 0.09 -0.03 0.01 -0.06 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 11 1 0.02 0.60 -0.04 0.01 0.28 -0.01 -0.04 -0.05 0.01 12 1 0.09 0.15 0.58 0.05 0.07 0.26 0.01 -0.03 -0.08 13 1 0.05 -0.19 -0.01 -0.05 -0.02 0.01 -0.19 0.09 0.04 14 1 0.06 0.03 0.07 0.02 0.08 -0.05 -0.04 0.15 -0.24 15 1 -0.02 -0.04 -0.18 0.05 -0.03 -0.07 0.16 -0.03 -0.05 28 29 30 A A A Frequencies -- 1561.6065 1572.2589 3075.8841 Red. masses -- 1.0423 1.0600 1.0638 Frc consts -- 1.4976 1.5439 5.9301 IR Inten -- 10.9991 6.7907 18.7282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.02 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.02 -0.03 -0.03 -0.01 -0.04 -0.06 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.15 0.25 0.02 0.01 0.02 -0.03 0.02 0.02 6 1 0.20 -0.06 -0.03 0.01 -0.02 0.00 -0.01 0.00 -0.07 7 1 -0.17 0.04 0.07 0.00 0.00 -0.01 0.00 -0.05 0.02 8 1 -0.04 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 1 -0.04 -0.07 -0.01 -0.05 0.18 -0.02 0.09 -0.01 0.86 12 1 0.06 0.00 -0.05 -0.02 0.04 0.19 0.00 0.45 -0.16 13 1 0.44 -0.19 -0.09 -0.04 0.59 0.01 -0.01 0.00 -0.03 14 1 0.08 -0.35 0.53 -0.19 -0.29 -0.09 0.03 -0.02 -0.02 15 1 -0.38 0.06 0.10 -0.09 0.17 0.63 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3095.4531 3110.1386 3119.8460 Red. masses -- 1.0385 1.0370 1.0860 Frc consts -- 5.8631 5.9098 6.2281 IR Inten -- 14.2385 20.1724 18.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 4 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.33 -0.23 -0.19 -0.01 0.00 0.00 0.08 -0.06 -0.04 6 1 0.08 0.02 0.71 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.48 -0.19 0.00 -0.01 0.01 0.00 0.11 -0.04 8 1 -0.01 -0.01 -0.11 -0.01 0.00 -0.04 0.10 0.04 0.88 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 0.01 0.00 0.09 0.00 0.00 -0.03 -0.01 -0.01 -0.09 12 1 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 0.39 -0.12 13 1 0.00 0.00 0.00 0.08 -0.02 0.65 0.00 0.00 0.02 14 1 0.01 -0.01 -0.01 0.45 -0.29 -0.27 0.02 -0.01 -0.01 15 1 0.00 0.01 0.00 -0.01 0.44 -0.14 0.00 -0.02 0.01 34 35 36 A A A Frequencies -- 3136.7737 3182.6329 3191.9462 Red. masses -- 1.0995 1.1006 1.1030 Frc consts -- 6.3739 6.5682 6.6209 IR Inten -- 27.1260 30.0569 32.6325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.08 2 6 0.00 -0.06 0.06 0.00 -0.01 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.01 -0.04 0.08 0.00 0.00 0.00 5 1 -0.03 0.03 0.01 0.21 -0.15 -0.10 0.01 -0.01 0.00 6 1 0.01 0.00 0.09 -0.08 -0.03 -0.65 -0.01 0.00 -0.04 7 1 0.00 -0.10 0.03 0.01 0.63 -0.22 0.00 0.04 -0.01 8 1 -0.04 -0.02 -0.38 -0.02 -0.01 -0.15 0.00 0.00 -0.04 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.05 -0.01 -0.46 0.00 0.00 -0.05 -0.01 0.00 -0.09 12 1 0.01 0.74 -0.22 0.00 0.06 -0.02 0.00 0.04 -0.01 13 1 0.00 0.00 0.03 0.01 0.00 0.05 -0.10 0.03 -0.68 14 1 -0.05 0.03 0.03 -0.03 0.02 0.02 0.54 -0.34 -0.30 15 1 0.00 -0.11 0.03 0.00 -0.03 0.01 -0.01 0.07 0.00 37 38 39 A A A Frequencies -- 3208.2160 3217.3825 3737.6937 Red. masses -- 1.1034 1.1023 1.0658 Frc consts -- 6.6911 6.7230 8.7723 IR Inten -- 16.4961 18.6070 14.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.08 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.64 -0.43 -0.34 -0.03 0.02 0.01 0.00 0.00 0.00 6 1 -0.03 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.47 0.18 0.00 0.03 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 -0.99 11 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.09 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 -0.03 0.00 -0.27 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 -0.28 0.17 0.17 0.00 0.00 0.00 15 1 0.00 0.04 -0.01 0.01 0.84 -0.25 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 225.502088 521.752971 672.289684 X 0.999614 0.027266 0.005391 Y -0.027205 0.999569 -0.011000 Z -0.005688 0.010849 0.999925 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38409 0.16601 0.12883 Rotational constants (GHZ): 8.00321 3.45900 2.68447 Zero-point vibrational energy 368341.3 (Joules/Mol) 88.03569 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.30 332.98 359.79 386.37 454.88 (Kelvin) 554.45 683.75 733.62 1151.38 1218.66 1377.79 1451.35 1492.53 1567.45 1613.42 1696.19 1766.84 1875.62 1968.08 1989.45 2077.57 2085.99 2104.90 2116.72 2222.75 2239.99 2243.62 2246.80 2262.13 4425.51 4453.66 4474.79 4488.76 4513.11 4579.09 4592.49 4615.90 4629.09 5377.70 Zero-point correction= 0.140294 (Hartree/Particle) Thermal correction to Energy= 0.146870 Thermal correction to Enthalpy= 0.147814 Thermal correction to Gibbs Free Energy= 0.110902 Sum of electronic and zero-point Energies= -232.715341 Sum of electronic and thermal Energies= -232.708765 Sum of electronic and thermal Enthalpies= -232.707821 Sum of electronic and thermal Free Energies= -232.744733 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.162 23.201 77.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.873 Vibrational 90.385 17.240 12.992 Vibration 1 0.610 1.930 3.049 Vibration 2 0.653 1.793 1.868 Vibration 3 0.663 1.763 1.730 Vibration 4 0.673 1.731 1.606 Vibration 5 0.703 1.643 1.330 Vibration 6 0.754 1.501 1.018 Vibration 7 0.832 1.305 0.723 Vibration 8 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.974789D-51 -51.011090 -117.457374 Total V=0 0.330705D+14 13.519441 31.129663 Vib (Bot) 0.386395D-63 -63.412969 -146.013756 Vib (Bot) 1 0.165711D+01 0.219352 0.505075 Vib (Bot) 2 0.850515D+00 -0.070318 -0.161913 Vib (Bot) 3 0.780451D+00 -0.107655 -0.247884 Vib (Bot) 4 0.720216D+00 -0.142537 -0.328204 Vib (Bot) 5 0.595942D+00 -0.224796 -0.517611 Vib (Bot) 6 0.467419D+00 -0.330294 -0.760529 Vib (Bot) 7 0.353363D+00 -0.451779 -1.040261 Vib (Bot) 8 0.319490D+00 -0.495543 -1.141030 Vib (V=0) 0.131088D+02 1.117562 2.573282 Vib (V=0) 1 0.223090D+01 0.348480 0.802405 Vib (V=0) 2 0.148660D+01 0.172194 0.396491 Vib (V=0) 3 0.142688D+01 0.154387 0.355489 Vib (V=0) 4 0.137676D+01 0.138859 0.319734 Vib (V=0) 5 0.127791D+01 0.106501 0.245228 Vib (V=0) 6 0.118446D+01 0.073519 0.169284 Vib (V=0) 7 0.111226D+01 0.046207 0.106396 Vib (V=0) 8 0.109336D+01 0.038762 0.089254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.100677D+06 5.002932 11.519678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017041 0.000003809 -0.000002635 2 6 -0.000015250 -0.000004496 -0.000018789 3 6 0.000022297 0.000050236 -0.000008788 4 6 0.000003738 -0.000010475 0.000015823 5 1 0.000005141 0.000004320 0.000002864 6 1 -0.000000014 0.000000583 -0.000005665 7 1 -0.000002185 -0.000001571 -0.000006217 8 1 -0.000001897 -0.000008202 0.000003402 9 8 0.000009287 -0.000049402 0.000002464 10 1 -0.000012538 0.000025351 0.000009105 11 1 -0.000003784 -0.000000642 0.000006801 12 1 -0.000000124 -0.000003735 0.000004836 13 1 0.000006177 -0.000003782 -0.000004360 14 1 0.000000836 -0.000000879 0.000000795 15 1 0.000005358 -0.000001114 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050236 RMS 0.000013517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029478 RMS 0.000007035 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.00306 0.00382 0.00429 0.03632 Eigenvalues --- 0.04222 0.04300 0.04891 0.04924 0.04999 Eigenvalues --- 0.05024 0.05822 0.07088 0.07537 0.10874 Eigenvalues --- 0.13162 0.13190 0.13431 0.14629 0.14860 Eigenvalues --- 0.16686 0.17073 0.19731 0.20407 0.22857 Eigenvalues --- 0.30327 0.31325 0.33323 0.33978 0.34164 Eigenvalues --- 0.34757 0.34994 0.35372 0.35627 0.35771 Eigenvalues --- 0.36077 0.36390 0.38066 0.50356 Angle between quadratic step and forces= 69.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015404 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 2.88155 0.00001 0.00000 0.00000 0.00000 2.88156 R2 2.06807 0.00001 0.00000 0.00002 0.00002 2.06809 R3 2.06674 0.00000 0.00000 -0.00001 -0.00001 2.06674 R4 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R5 2.88360 0.00003 0.00000 0.00010 0.00010 2.88369 R6 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R7 2.07345 0.00000 0.00000 0.00001 0.00001 2.07347 R8 2.87633 0.00001 0.00000 0.00005 0.00005 2.87638 R9 2.07160 0.00000 0.00000 0.00002 0.00002 2.07162 R10 2.71166 -0.00002 0.00000 -0.00012 -0.00012 2.71154 R11 2.06466 0.00001 0.00000 0.00001 0.00001 2.06467 R12 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R13 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R14 1.84096 0.00003 0.00000 0.00006 0.00006 1.84102 A1 1.93080 0.00000 0.00000 0.00000 0.00000 1.93080 A2 1.94186 0.00000 0.00000 0.00001 0.00001 1.94188 A3 1.92672 0.00000 0.00000 -0.00001 -0.00001 1.92671 A4 1.88401 0.00000 0.00000 0.00002 0.00002 1.88403 A5 1.88183 0.00000 0.00000 -0.00006 -0.00006 1.88177 A6 1.89692 0.00000 0.00000 0.00003 0.00003 1.89695 A7 1.96955 0.00001 0.00000 0.00005 0.00005 1.96960 A8 1.92160 0.00000 0.00000 0.00004 0.00004 1.92164 A9 1.92562 0.00000 0.00000 0.00002 0.00002 1.92564 A10 1.88799 0.00000 0.00000 0.00001 0.00001 1.88800 A11 1.90020 -0.00001 0.00000 -0.00009 -0.00009 1.90010 A12 1.85493 0.00000 0.00000 -0.00004 -0.00004 1.85490 A13 1.96514 0.00000 0.00000 -0.00005 -0.00005 1.96508 A14 1.90091 0.00000 0.00000 -0.00008 -0.00008 1.90082 A15 1.93907 0.00001 0.00000 0.00014 0.00014 1.93921 A16 1.90900 0.00000 0.00000 -0.00009 -0.00009 1.90892 A17 1.93145 0.00000 0.00000 0.00005 0.00005 1.93150 A18 1.81163 0.00000 0.00000 0.00004 0.00004 1.81166 A19 1.92223 0.00000 0.00000 0.00002 0.00002 1.92224 A20 1.92332 -0.00001 0.00000 -0.00004 -0.00004 1.92328 A21 1.94241 -0.00001 0.00000 -0.00006 -0.00006 1.94235 A22 1.89185 0.00000 0.00000 0.00001 0.00001 1.89185 A23 1.89989 0.00000 0.00000 0.00006 0.00006 1.89994 A24 1.88294 0.00001 0.00000 0.00003 0.00003 1.88297 A25 1.85848 0.00001 0.00000 0.00006 0.00006 1.85854 D1 1.08270 0.00000 0.00000 -0.00001 -0.00001 1.08269 D2 -3.08917 0.00000 0.00000 0.00007 0.00007 -3.08911 D3 -1.04722 0.00000 0.00000 0.00006 0.00006 -1.04715 D4 -3.10642 0.00000 0.00000 0.00003 0.00003 -3.10639 D5 -0.99510 0.00000 0.00000 0.00010 0.00010 -0.99500 D6 1.04685 0.00000 0.00000 0.00010 0.00010 1.04695 D7 -0.99881 0.00000 0.00000 0.00007 0.00007 -0.99874 D8 1.11251 0.00000 0.00000 0.00014 0.00014 1.11265 D9 -3.12872 0.00000 0.00000 0.00014 0.00014 -3.12859 D10 -3.10558 0.00000 0.00000 -0.00011 -0.00011 -3.10569 D11 -0.98503 0.00000 0.00000 -0.00031 -0.00031 -0.98534 D12 0.99997 0.00000 0.00000 -0.00024 -0.00024 0.99973 D13 1.04726 0.00000 0.00000 -0.00020 -0.00020 1.04706 D14 -3.11537 -0.00001 0.00000 -0.00040 -0.00040 -3.11577 D15 -1.13037 0.00000 0.00000 -0.00033 -0.00033 -1.13070 D16 -0.96143 0.00000 0.00000 -0.00011 -0.00011 -0.96154 D17 1.15912 0.00000 0.00000 -0.00031 -0.00031 1.15881 D18 -3.13906 0.00000 0.00000 -0.00024 -0.00024 -3.13930 D19 -3.12296 0.00000 0.00000 0.00006 0.00006 -3.12291 D20 -1.03661 0.00000 0.00000 0.00004 0.00004 -1.03656 D21 1.05153 -0.00001 0.00000 0.00001 0.00001 1.05154 D22 1.04428 0.00000 0.00000 0.00026 0.00026 1.04454 D23 3.13064 0.00000 0.00000 0.00024 0.00024 3.13088 D24 -1.06441 0.00000 0.00000 0.00021 0.00021 -1.06420 D25 -0.94116 0.00001 0.00000 0.00023 0.00023 -0.94093 D26 1.14519 0.00001 0.00000 0.00022 0.00022 1.14541 D27 -3.04985 0.00000 0.00000 0.00019 0.00019 -3.04966 D28 1.13206 0.00000 0.00000 -0.00016 -0.00016 1.13189 D29 -1.06444 0.00000 0.00000 -0.00023 -0.00023 -1.06467 D30 -3.11072 0.00000 0.00000 -0.00018 -0.00018 -3.11090 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.164913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,9) 1.435 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,10) 0.9742 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.6267 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2606 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.3927 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.9457 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.8207 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.6853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.847 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.0994 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.3299 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.1738 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.8733 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2798 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5942 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9139 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.1005 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.3777 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.664 -DE/DX = 0.0 ! ! A18 A(8,3,9) 103.7987 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1355 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1983 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2922 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.3949 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.8554 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8845 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.4828 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 62.0339 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -176.9966 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -60.0012 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -177.9847 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -57.0152 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 59.9803 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -57.2276 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 63.7419 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -179.2627 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.9368 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -56.4383 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 57.294 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 60.0038 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) -178.4977 -DE/DX = 0.0 ! ! D15 D(11,2,3,9) -64.7654 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.0858 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 66.4128 -DE/DX = 0.0 ! ! D18 D(12,2,3,9) -179.855 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9326 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.3933 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.2482 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.833 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 179.3723 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.9862 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -53.9246 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 65.6147 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -174.7438 -DE/DX = 0.0 ! ! D28 D(2,3,9,10) 64.862 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -60.9878 -DE/DX = 0.0 ! ! D30 D(8,3,9,10) -178.2313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C4H10O1\ZDANOVSKAIA\07-Apr- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G (d) Freq\\S-2-butanol (C4H10O)\\0,1\C,-0.0048389791,0.0110301177,0.008 7596519\C,-0.0089176828,-0.0425193395,1.5326658855\C,1.3945299075,-0.0 058955496,2.1305537555\C,1.3861755232,-0.1100959865,3.6490502202\H,2.4 07106982,-0.0609285941,4.0350393929\H,0.8122976717,0.7176805451,4.0821 503577\H,0.9274922922,-1.0466307551,3.9805486236\H,1.9805744515,-0.832 6345317,1.7124592974\O,2.1059189182,1.1662344039,1.7073256165\H,1.6311 243489,1.9288580426,2.0841940241\H,-0.5771842583,0.8067397791,1.939142 0714\H,-0.5195068392,-0.9491309597,1.8808813579\H,0.5131480909,-0.8591 202096,-0.4061944725\H,-1.0229972142,0.0191479374,-0.3905036623\H,0.51 42631624,0.905972355,-0.3389644489\\Version=EM64L-G09RevD.01\State=1-A \HF=-232.1479453\MP2=-232.8556346\RMSD=3.885e-10\RMSF=1.352e-05\ZeroPo int=0.1402938\Thermal=0.1468696\Dipole=-0.5383856,-0.0095383,0.390557\ DipoleDeriv=0.0513313,-0.0181897,-0.0450955,-0.0096854,0.0699294,0.021 485,0.0050354,0.0210011,0.0107696,-0.0249145,-0.0515101,-0.0319449,-0. 0030668,0.1162702,0.0284793,-0.08157,0.0128815,0.029366,0.4610991,0.18 89489,0.052021,0.180014,0.5332194,-0.1172412,0.0255252,-0.1187852,0.45 66267,0.032422,-0.0330173,-0.079623,-0.028794,0.0680054,0.0140408,0.00 12363,0.0642927,-0.135349,-0.0903169,-0.0018824,-0.0864724,-0.0115218, 0.0718706,-0.0136383,-0.0584513,-0.0033311,-0.0066348,0.0013568,0.0870 19,0.0514478,0.0867902,-0.0764364,-0.0708126,0.0106658,-0.011742,0.016 3986,0.0297651,-0.0780425,0.0376065,-0.0682079,-0.076777,0.0579331,0.0 166864,0.0308436,0.029146,-0.0382892,0.0533375,0.0359928,0.0504195,-0. 0819676,-0.0409313,0.0489017,-0.0559574,-0.0311028,-0.5687781,-0.28631 76,-0.0985975,-0.2971875,-0.6461539,0.1901153,-0.1037085,0.1572222,-0. 6027557,0.2158339,0.1260432,0.1101335,0.0713914,0.2415359,-0.0419006,0 .1001614,-0.0695773,0.2839997,-0.0118018,0.0502278,0.0165424,0.0930844 ,-0.0887046,-0.0787514,0.0379048,-0.0806993,-0.0474106,-0.000683,-0.06 83703,0.0241306,-0.0855828,-0.0830232,0.0669189,0.0249437,0.0590684,-0 .0204612,0.0154708,0.0864468,0.0540492,0.0763104,-0.0668181,-0.0732794 ,0.018475,-0.0300753,0.0039323,-0.1206241,0.0011861,-0.09877,0.0023363 ,0.0700674,-0.0014115,-0.0748298,-0.0019456,-0.0269487,0.0481284,-0.05 58794,0.0585794,-0.0563,-0.0510177,0.0589938,0.0290241,0.0268037,0.040 424\Polar=44.1492016,0.4133846,45.0620427,2.2432751,0.1165192,47.98184 77\PG=C01 [X(C4H10O1)]\NImag=0\\0.61553930,0.00338444,0.61195402,0.003 73512,0.00187924,0.50786779,-0.08697570,-0.00025327,0.00460652,0.53424 835,-0.00095692,-0.08887072,0.00507584,0.00119977,0.62919157,0.0053051 9,0.00413941,-0.21719548,-0.03747830,-0.00403930,0.53145606,0.00110081 ,0.00085519,-0.00717243,-0.18448463,0.01685072,-0.04302907,0.54771715, 0.00209767,0.00063155,-0.00138267,0.00618566,-0.08560191,-0.00079769,- 0.07877139,0.59324460,-0.03613638,-0.00039825,-0.01766887,-0.04223602, -0.00094938,-0.10446555,-0.02697339,0.05687572,0.54630023,-0.00705266, 0.00002272,-0.00117681,0.00057806,0.00221840,-0.03578107,-0.08720323,0 .00487627,-0.00440972,0.62074340,-0.00069451,-0.00002170,-0.00041174,0 .00308465,0.00314772,0.00056872,0.00670273,-0.08587356,-0.01033167,0.0 0728029,0.61032449,-0.00153183,-0.00025497,0.00010208,-0.00391372,-0.0 0162144,-0.01755549,-0.00203633,0.00117205,-0.21388257,0.00548822,0.00 331296,0.50571727,0.00010218,-0.00003399,0.00031903,0.00073106,-0.0004 9202,-0.00068233,0.00082368,-0.00091858,0.00231866,-0.30055427,-0.0109 9106,-0.09119767,0.32160587,0.00005837,0.00064555,0.00006689,-0.000127 09,0.00015909,0.00051261,0.00112506,-0.00110180,0.00109323,-0.01162655 ,-0.05370928,-0.00541972,0.01259796,0.05152177,-0.00236452,0.00005283, -0.00014321,0.00243478,0.00076119,-0.00733722,-0.03642055,-0.00183913, -0.01328771,-0.08905249,-0.00410525,-0.08220057,0.09919451,0.00553152, 0.08974137,0.00005285,-0.00013737,-0.00008780,0.00059712,-0.00107279,- 0.00059478,-0.00051986,0.00019836,0.00001321,-0.12766695,0.10810186,0. 05354260,-0.01426564,0.02538719,0.01344348,0.13256843,-0.00033498,0.00 027646,0.00006336,-0.00023802,0.00013002,0.00021708,-0.00128950,-0.000 68703,0.00205425,0.10697479,-0.20758402,-0.07804297,-0.00248853,0.0018 4814,0.00136983,-0.11915180,0.22175260,-0.00014860,0.00034019,-0.00000 138,0.00212794,-0.00045742,0.00193466,0.02001953,-0.03058515,-0.015840 39,0.05431856,-0.07791163,-0.08987839,-0.00601907,0.01036425,0.0046702 3,-0.06019968,0.08689970,0.09875692,0.00007335,-0.00000947,0.00015828, -0.00029641,0.00013299,-0.00037164,-0.00195811,0.00051569,-0.00096650, -0.10074110,-0.09965907,0.03381614,-0.01059647,-0.02791881,0.01098682, 0.00828460,0.01704369,-0.00671914,0.10397422,0.00026896,0.00027483,0.0 0012534,-0.00028728,-0.00030009,-0.00033308,-0.00035118,-0.00194227,-0 .00186360,-0.09919431,-0.25577895,0.07011661,0.00145530,0.00037911,-0. 00038353,-0.01205933,-0.02010682,0.00836726,0.11002667,0.27428815,0.00 009341,-0.00042297,0.00013566,0.00018975,0.00006295,0.00097994,0.01397 050,0.03031776,-0.00260066,0.03298040,0.06901682,-0.07614835,-0.004287 09,-0.01162738,0.00353777,-0.00677238,-0.01203054,0.00408786,-0.037571 52,-0.07723872,0.07902824,0.00134178,0.00014681,0.00168234,-0.01949000 ,0.02520709,0.01103090,-0.13446764,0.11513327,0.05737710,0.00136222,-0 .00015937,-0.00154589,0.00056782,-0.00054417,0.00030557,0.00097904,-0. 00050005,-0.00030554,-0.00010309,0.00008954,0.00017980,0.14511853,-0.0 0039522,0.00014055,0.00000278,0.00033690,0.00193746,-0.00096353,0.1056 8823,-0.19276067,-0.07493795,-0.00087518,0.00411375,0.00156012,-0.0000 8942,-0.00015881,-0.00014344,-0.00022203,0.00124558,0.00118910,0.00004 555,0.00031025,-0.00085993,-0.11211745,0.22442168,-0.00036889,0.001159 67,0.00139652,-0.00932381,0.00974783,0.00456904,0.05667682,-0.08051599 ,-0.09455290,0.01932959,-0.02605706,-0.01549068,-0.00042430,-0.0001372 2,0.00161914,0.00000649,0.00046719,-0.00701543,0.00010906,0.00044767,0 .00131917,-0.05987676,0.08000205,0.10298048,0.00171553,0.00054213,0.00 145048,-0.02316894,-0.04207981,0.01212823,-0.11724754,-0.02504525,0.03 411021,-0.00217046,-0.01194723,0.00541786,0.00142858,0.00054488,0.0012 4555,-0.00023244,-0.00028048,-0.00211648,0.00159392,0.00003254,0.00193 670,0.00922943,0.01029692,-0.00452901,0.27913605,0.00059482,0.00028975 ,0.00216871,-0.01174160,-0.01659897,0.00397196,-0.07151709,-0.18248334 ,0.04398871,-0.01088501,-0.01782609,0.00853673,0.00097874,0.00009736,- 0.00163280,-0.00088199,0.00300299,-0.00064089,-0.00037930,0.00127554,0 .00417298,-0.02047813,-0.03610731,0.01183423,-0.07759249,0.54690455,-0 .00024912,0.00086766,-0.00079429,-0.00224338,-0.00462097,0.00515197,0. 03192716,0.01079808,-0.08815009,0.02314767,0.04238387,-0.01356385,0.00 086288,-0.00044317,0.00423031,-0.00042728,-0.00004161,0.00348435,0.001 06355,0.00162255,-0.00967423,-0.00589166,-0.00881323,0.00527056,-0.153 77204,0.08407405,0.17931334,-0.00036923,0.00033516,-0.00019810,0.00244 955,-0.00327318,-0.00112424,0.00593450,-0.02411380,-0.00561000,0.00040 086,-0.00081354,-0.00078244,-0.00033225,0.00050409,-0.00022408,-0.0000 4662,0.00062488,0.00022974,-0.00027236,-0.00022557,0.00015079,-0.00036 893,-0.00313678,0.00040226,-0.14422789,0.19427584,0.11006136,0.1379651 5,-0.00003435,-0.00006269,-0.00034612,0.00044412,0.00237879,-0.0006338 8,0.02174353,-0.03705978,-0.01727748,0.00114329,0.00267468,-0.00005471 ,-0.00003045,-0.00014239,0.00027886,-0.00021821,-0.00006202,0.00149030 ,-0.00007276,0.00089967,-0.00091159,-0.00509712,-0.00492280,0.00317546 ,0.14887170,-0.30429705,-0.12219021,-0.16599747,0.33963538,-0.00047568 ,-0.00036309,-0.00016838,0.00013637,-0.00046593,-0.00033473,-0.0028653 3,0.01459196,0.00300641,-0.00183155,0.00277530,0.00190655,-0.00023810, 0.00015898,-0.00031421,0.00117185,-0.00059555,-0.00034985,0.00015665,- 0.00078627,-0.00041275,0.00036587,0.00222744,0.00034166,0.10747724,-0. 15438180,-0.08767486,-0.10390010,0.13637655,0.08467700,0.00085322,-0.0 0085708,-0.00080534,-0.11883819,0.10211711,0.04946203,-0.02074672,0.02 936374,0.01156257,0.00097391,-0.00031512,0.00211204,0.00031474,-0.0004 5750,0.00006184,0.00039733,-0.00053309,-0.00096383,0.00001146,-0.00009 669,-0.00003609,-0.00584822,-0.00048944,-0.00286950,0.00414168,0.00025 951,-0.00034815,-0.00090847,-0.00142049,-0.00031952,0.12992173,-0.0014 0912,0.00238754,0.00184877,0.10169634,-0.21071136,-0.07218409,-0.00149 090,-0.00285741,-0.00087495,-0.00014571,0.00008962,0.00008591,-0.00019 007,0.00025997,0.00025680,0.00015420,0.00024823,0.00072688,0.00007235, 0.00003859,-0.00011209,-0.00024671,0.00131788,0.00056455,-0.00035551,0 .00302334,0.00057992,0.00091573,0.00009907,-0.00037931,-0.11422734,0.2 2541958,0.01790659,-0.02873269,-0.01387741,0.04819998,-0.07282745,-0.0 8393178,-0.00778196,0.01091319,0.00381490,-0.00033314,0.00101234,0.001 31131,0.00018125,-0.00013039,0.00007327,-0.00012054,-0.00038735,-0.000 14182,-0.00004825,0.00010833,-0.00004163,-0.00262316,-0.00026233,-0.00 055902,0.00119853,0.00100862,-0.00048163,0.00081891,-0.00039066,0.0002 5184,-0.05111927,0.08041626,0.09468382,0.00092545,0.00117251,-0.001055 20,-0.10927041,-0.10016434,0.03780304,-0.01021017,-0.02862341,0.011525 43,0.00118702,-0.00006807,0.00057301,0.00015243,0.00043233,0.00035473, -0.00003141,0.00011119,-0.00011070,0.00001572,0.00034743,-0.00097681,0 .00108530,0.00085001,0.00060202,-0.00885033,-0.00308769,-0.00235059,-0 .00036855,0.00074725,0.00014497,0.00884764,0.01597056,-0.00593634,0.11 597265,0.00058072,0.00118651,-0.00117985,-0.10136964,-0.23759978,0.067 01262,0.00192058,-0.00199811,0.00104970,0.00030595,-0.00014862,0.00034 445,0.00014963,0.00025706,-0.00016310,-0.00013884,-0.00001584,0.000019 57,0.00010073,0.00062549,-0.00031150,-0.00047752,0.00026919,-0.0002571 7,-0.00154255,0.00154047,-0.00058250,0.00073226,0.00078004,0.00053940, -0.01332028,-0.02138980,0.00819244,0.11245403,0.25441434,0.01688489,0. 03051231,-0.01223273,0.03828909,0.06801360,-0.07504639,-0.00367522,-0. 01151093,0.00297507,-0.00008420,-0.00010798,-0.00015923,0.00021224,-0. 00000895,0.00019495,-0.00000194,-0.00009940,-0.00003018,-0.00064413,-0 .00003610,-0.00056557,0.00043667,0.00032556,0.00010980,-0.00427404,-0. 00118817,0.00037786,0.00020281,0.00052616,-0.00001306,-0.00650129,-0.0 1059738,0.00321766,-0.04025138,-0.07509977,0.08548510,-0.11498775,0.10 368856,0.04748920,-0.00044382,-0.00017090,-0.00015885,0.00093924,-0.00 121841,-0.00083471,0.00013485,-0.00006838,-0.00012834,-0.00000682,0.00 000604,0.00003472,-0.00009979,0.00004313,-0.00006261,-0.00002561,-0.00 000949,0.00002022,0.00021623,0.00025640,0.00011487,-0.00021831,0.00037 209,0.00017399,0.00001280,0.00000512,0.00014838,0.00082625,-0.00034739 ,-0.00004468,-0.00026724,0.00007499,0.00017924,0.11835138,0.10404752,- 0.22966456,-0.08055163,-0.00160613,0.00265606,0.00158949,0.00027670,0. 00003702,0.00014816,-0.00031733,0.00025155,0.00008025,-0.00000548,-0.0 0002898,-0.00007546,0.00005635,-0.00002843,0.00014509,0.00001375,-0.00 002143,0.00000563,-0.00052910,0.00008880,-0.00042813,-0.00073740,0.000 18587,-0.00042217,0.00017547,0.00008185,0.00041735,0.00012772,0.001519 14,0.00081997,-0.00023907,0.00067577,-0.00039525,-0.11513154,0.2439819 6,0.04701655,-0.07983409,-0.08686005,0.01712978,-0.02982752,-0.0143200 4,0.00212067,-0.00125981,0.00140198,-0.00008069,0.00035850,0.00001820, -0.00009044,0.00011130,0.00004992,-0.00007135,0.00019401,0.00029607,0. 00003499,-0.00000859,-0.00004974,-0.00110859,0.00058967,-0.00004618,-0 .00041759,0.00016249,0.00014469,0.00027844,0.00019540,0.00001465,-0.00 042026,0.00056218,-0.00744555,0.00003119,0.00026667,0.00172116,-0.0526 0815,0.08848849,0.09639718,-0.29503390,0.00174150,-0.09169635,0.003707 57,0.00002874,0.00306727,0.00033491,-0.00040656,0.00060016,0.00006107, -0.00018558,0.00011723,0.00003486,0.00000185,-0.00000641,-0.00001381,- 0.00000064,-0.00007790,0.00000980,0.00000930,-0.00000536,0.00034712,-0 .00015954,0.00010284,-0.00005525,0.00028246,-0.00083677,0.00003236,0.0 0008911,0.00005958,0.00032145,-0.00022317,-0.00041952,0.00022773,0.000 24026,-0.00042999,-0.01349995,-0.00175838,-0.00548622,0.31668692,0.002 06821,-0.05351364,0.00074480,0.00159218,-0.00072800,0.00073027,-0.0005 0854,-0.00058795,0.00095115,0.00004429,0.00036966,0.00009254,0.0000368 7,-0.00000983,0.00002434,-0.00000479,-0.00001683,0.00007643,0.00003039 ,-0.00000271,-0.00003467,-0.00045482,0.00016578,-0.00009659,-0.0003362 2,0.00064570,-0.00122229,0.00006810,0.00007819,0.00014855,-0.00043450, -0.00002637,-0.00009555,0.00038492,-0.00012421,-0.00007310,0.02672502, 0.00087249,0.01119015,-0.00205991,0.05056698,-0.09107378,0.00063387,-0 .08437624,-0.03472477,0.00011023,-0.01199906,0.00335937,0.00084011,-0. 00755304,-0.00240606,-0.00019325,-0.00031221,-0.00003048,0.00002092,-0 .00080504,0.00004497,-0.00009860,0.00002398,0.00002413,0.00004437,0.00 008633,0.00016749,0.00018493,0.00010160,0.00022654,-0.00022538,0.00089 496,-0.00000682,0.00012813,-0.00003996,0.00015607,-0.00046829,0.001520 11,0.00018899,0.00033630,0.00151721,0.01278821,0.00089072,0.00466614,0 .10039113,-0.00075419,0.09252203,-0.11728521,-0.11059783,0.04275106,0. 00065639,0.00045514,0.00042362,-0.00001239,0.00072674,-0.00034063,-0.0 0005272,-0.00026760,0.00006913,-0.00000577,0.00001635,0.00000605,-0.00 000284,0.00001942,0.00002779,0.00003008,-0.00000589,0.00012769,0.00003 041,0.00001105,0.00004831,-0.00107403,-0.00020015,-0.00111761,0.000099 08,-0.00017326,-0.00003065,-0.00026780,-0.00017328,0.00012159,0.000584 17,0.00028968,-0.00034274,0.00906854,0.01562689,-0.00632832,-0.0131608 9,-0.02715120,0.01089502,0.12139299,-0.10927562,-0.24565343,0.07189628 ,0.00108341,0.00081011,0.00020941,-0.00123413,-0.00095933,0.00047235,0 .00017810,-0.00002925,0.00009219,0.00002110,-0.00001694,0.00006732,-0. 00001081,-0.00000304,-0.00002369,0.00005761,0.00006064,-0.00002675,0.0 0002774,-0.00006132,0.00009351,-0.00037122,0.00034721,-0.00198997,-0.0 0007120,-0.00008094,-0.00026357,0.00028343,0.00058200,0.00035528,-0.00 028765,0.00152747,-0.00026059,-0.01422525,-0.02060711,0.00881115,0.002 40056,0.00231074,-0.00144987,0.12142394,0.26177320,0.04140705,0.070420 90,-0.07618398,0.01680580,0.03103778,-0.01190591,0.00188023,0.00238251 ,0.00050320,-0.00010869,-0.00030994,0.00013594,-0.00011909,-0.00009287 ,-0.00002899,0.00005316,0.00003060,0.00000337,-0.00002844,-0.00018223, 0.00031797,-0.00019413,-0.00010126,-0.00004376,-0.00008217,-0.00184943 ,0.00147092,-0.00029855,-0.00036621,-0.00089031,0.00002871,-0.00042518 ,0.00160592,-0.00054236,-0.00016726,-0.00755165,-0.00711150,-0.0107125 2,0.00401157,-0.00537971,-0.01168185,0.00375320,-0.04631031,-0.0779830 4,0.08480252\\0.00001704,-0.00000381,0.00000264,0.00001525,0.00000450, 0.00001879,-0.00002230,-0.00005024,0.00000879,-0.00000374,0.00001048,- 0.00001582,-0.00000514,-0.00000432,-0.00000286,0.00000001,-0.00000058, 0.00000567,0.00000219,0.00000157,0.00000622,0.00000190,0.00000820,-0.0 0000340,-0.00000929,0.00004940,-0.00000246,0.00001254,-0.00002535,-0.0 0000911,0.00000378,0.00000064,-0.00000680,0.00000012,0.00000374,-0.000 00484,-0.00000618,0.00000378,0.00000436,-0.00000084,0.00000088,-0.0000 0079,-0.00000536,0.00000111,-0.00000036\\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 2 minutes 36.1 seconds. File lengths (MBytes): RWF= 646 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:06:22 2019.