Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/377254/Gau-6615.inp" -scrdir="/scratch/webmo-13362/377254/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6616. 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 24-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; ---------------- Ethanol (C2H5OH) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.5318 B2 1.40842 B3 0.94231 B4 1.11675 B5 1.11675 B6 1.1146 B7 1.11456 B8 1.1146 A1 109.44485 A2 107.47907 A3 111.27199 A4 111.27199 A5 111.05205 A6 110.81957 A7 111.05205 D1 -180. D2 119.21036 D3 -119.21036 D4 60.1252 D5 180. D6 -60.1252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,7) 1.1146 estimate D2E/DX2 ! ! R3 R(1,8) 1.1146 estimate D2E/DX2 ! ! R4 R(1,9) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.4084 estimate D2E/DX2 ! ! R6 R(2,5) 1.1167 estimate D2E/DX2 ! ! R7 R(2,6) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 0.9423 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.0521 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.8196 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.0521 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.8684 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.0435 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.8684 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4448 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.272 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.272 estimate D2E/DX2 ! ! A10 A(3,2,5) 107.942 estimate D2E/DX2 ! ! A11 A(3,2,6) 107.942 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.8523 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.4791 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 60.1252 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 179.3356 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -59.0852 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -60.7896 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 60.7896 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -60.1252 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 59.0852 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -179.3356 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 58.7535 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -58.7535 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 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 1.531796 3 8 0 1.328086 0.000000 2.000658 4 1 0 1.295762 0.000000 2.942414 5 1 0 -0.507862 0.908327 1.936948 6 1 0 -0.507862 -0.908327 1.936948 7 1 0 0.518134 -0.901980 -0.400383 8 1 0 -1.041785 0.000000 -0.396144 9 1 0 0.518134 0.901980 -0.400383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531796 0.000000 3 O 2.401342 1.408419 0.000000 4 H 3.215090 1.915422 0.942311 0.000000 5 H 2.198806 1.116750 2.049347 2.255899 0.000000 6 H 2.198806 1.116750 2.049347 2.255899 1.816653 7 H 1.114602 2.194390 2.689718 3.548601 3.129376 8 H 1.114561 2.191408 3.370600 4.075549 2.559971 9 H 1.114602 2.194390 2.689718 3.548601 2.552611 6 7 8 9 6 H 0.000000 7 H 2.552611 0.000000 8 H 2.559971 1.801925 0.000000 9 H 3.129376 1.803960 1.801925 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180554 -0.432137 0.000000 2 6 0 0.000000 0.543922 0.000000 3 8 0 -1.207607 -0.180874 0.000000 4 1 0 -1.912821 0.444125 0.000000 5 1 0 0.011359 1.193494 0.908327 6 1 0 0.011359 1.193494 -0.908327 7 1 0 1.158974 -1.086586 -0.901980 8 1 0 2.149686 0.118342 0.000000 9 1 0 1.158974 -1.086586 0.901980 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5069046 9.1721617 8.0568410 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4204187567 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 8.38D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2247101. 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) = -154.071825920 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0027 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: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1611628603D-01 E2= -0.5349779703D-01 alpha-beta T2 = 0.1020039401D+00 E2= -0.3344102889D+00 beta-beta T2 = 0.1611628603D-01 E2= -0.5349779703D-01 ANorm= 0.1065005405D+01 E2 = -0.4414058829D+00 EUMP2 = -0.15451323180339D+03 IDoAtm=111111111 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 symmetry-blocked form, NReq=2229531. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.13D-03 Max=3.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.97D-04 Max=2.39D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.22D-04 Max=9.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.41D-05 Max=1.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.87D-06 Max=3.31D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.65D-07 Max=5.51D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.46D-07 Max=1.33D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.86D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-08 Max=5.46D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-09 Max=1.35D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-10 Max=8.76D-10 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=1.74D-11 Max=1.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55204 -11.28081 -11.22354 -1.36076 -1.00176 Alpha occ. eigenvalues -- -0.82888 -0.69661 -0.63968 -0.56853 -0.52782 Alpha occ. eigenvalues -- -0.52155 -0.48223 -0.43189 Alpha virt. eigenvalues -- 0.22334 0.26224 0.30018 0.30597 0.32176 Alpha virt. eigenvalues -- 0.34623 0.40341 0.40718 0.73653 0.75857 Alpha virt. eigenvalues -- 0.79250 0.81916 0.92321 0.92864 1.08076 Alpha virt. eigenvalues -- 1.10861 1.14825 1.15344 1.16930 1.18172 Alpha virt. eigenvalues -- 1.22255 1.29276 1.29365 1.43289 1.62379 Alpha virt. eigenvalues -- 1.71718 1.74952 1.92357 2.03341 2.07407 Alpha virt. eigenvalues -- 2.21294 2.24236 2.39264 2.49098 2.53979 Alpha virt. eigenvalues -- 2.66050 2.71701 2.72764 2.85864 2.96515 Alpha virt. eigenvalues -- 3.21194 4.15317 4.58176 4.81613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118342 0.346715 -0.053711 0.005805 -0.042043 -0.042043 2 C 0.346715 4.762735 0.208366 -0.023447 0.399040 0.399040 3 O -0.053711 0.208366 8.396034 0.263402 -0.044197 -0.044197 4 H 0.005805 -0.023447 0.263402 0.324444 -0.003619 -0.003619 5 H -0.042043 0.399040 -0.044197 -0.003619 0.601196 -0.044503 6 H -0.042043 0.399040 -0.044197 -0.003619 -0.044503 0.601196 7 H 0.385383 -0.033464 0.001520 -0.000132 0.004003 -0.004214 8 H 0.379698 -0.034609 0.002442 -0.000181 -0.000236 -0.000236 9 H 0.385383 -0.033464 0.001520 -0.000132 -0.004214 0.004003 7 8 9 1 C 0.385383 0.379698 0.385383 2 C -0.033464 -0.034609 -0.033464 3 O 0.001520 0.002442 0.001520 4 H -0.000132 -0.000181 -0.000132 5 H 0.004003 -0.000236 -0.004214 6 H -0.004214 -0.000236 0.004003 7 H 0.526044 -0.025493 -0.026317 8 H -0.025493 0.550454 -0.025493 9 H -0.026317 -0.025493 0.526044 Mulliken charges: 1 1 C -0.483531 2 C 0.009088 3 O -0.731179 4 H 0.437479 5 H 0.134574 6 H 0.134574 7 H 0.172670 8 H 0.153655 9 H 0.172670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015464 2 C 0.278236 3 O -0.293699 Electronic spatial extent (au): = 196.1195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1566 Y= 1.7377 Z= 0.0000 Tot= 1.7447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9585 YY= -19.8480 ZZ= -20.1565 XY= -2.7995 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3625 YY= -0.5270 ZZ= -0.8355 XY= -2.7995 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1418 YYY= 0.1508 ZZZ= 0.0000 XYY= -2.4343 XXY= 5.1343 XXZ= 0.0000 XZZ= -1.6538 YZZ= -0.1406 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.0238 YYYY= -60.8889 ZZZZ= -33.2456 XXXY= 4.4830 XXXZ= 0.0000 YYYX= 9.8237 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8646 XXZZ= -32.7654 YYZZ= -14.1074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5627 N-N= 8.142041875670D+01 E-N=-5.244169217852D+02 KE= 1.536646065997D+02 Symmetry A' KE= 1.451934922855D+02 Symmetry A" KE= 8.471114314247D+00 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000237938 0.000000000 -0.006255873 2 6 -0.015092966 0.000000000 0.003410171 3 8 0.018887303 0.000000000 -0.031668612 4 1 -0.000015381 0.000000000 0.030045626 5 1 -0.002168148 -0.010321273 -0.008190818 6 1 -0.002168148 0.010321273 -0.008190818 7 1 -0.005765036 0.011238209 0.007267742 8 1 0.011849474 0.000000000 0.006314840 9 1 -0.005765036 -0.011238209 0.007267742 ------------------------------------------------------------------- Cartesian Forces: Max 0.031668612 RMS 0.011389765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030028472 RMS 0.008906810 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00345 0.01580 0.05172 0.05496 0.05532 Eigenvalues --- 0.05594 0.11562 0.13770 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22019 0.29258 0.31896 Eigenvalues --- 0.31896 0.32118 0.32118 0.32122 0.44253 Eigenvalues --- 0.59459 RFO step: Lambda=-8.17443443D-03 EMin= 3.45345845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05084757 RMS(Int)= 0.00129729 Iteration 2 RMS(Cart)= 0.00089601 RMS(Int)= 0.00088511 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00088511 ClnCor: largest displacement from symmetrization is 2.92D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89468 -0.01459 0.00000 -0.04853 -0.04853 2.84615 R2 2.10629 -0.01439 0.00000 -0.04368 -0.04368 2.06261 R3 2.10622 -0.01332 0.00000 -0.04044 -0.04044 2.06578 R4 2.10629 -0.01439 0.00000 -0.04368 -0.04368 2.06261 R5 2.66153 0.01726 0.00000 0.03828 0.03828 2.69981 R6 2.11035 -0.01038 0.00000 -0.03173 -0.03173 2.07862 R7 2.11035 -0.01038 0.00000 -0.03173 -0.03173 2.07862 R8 1.78071 0.03003 0.00000 0.04982 0.04982 1.83053 A1 1.93822 -0.00248 0.00000 -0.01587 -0.01599 1.92224 A2 1.93417 -0.00122 0.00000 -0.00500 -0.00502 1.92915 A3 1.93822 -0.00248 0.00000 -0.01587 -0.01599 1.92224 A4 1.88266 0.00222 0.00000 0.01536 0.01535 1.89801 A5 1.88571 0.00207 0.00000 0.00804 0.00783 1.89354 A6 1.88266 0.00222 0.00000 0.01536 0.01535 1.89801 A7 1.91017 -0.01104 0.00000 -0.03941 -0.03882 1.87135 A8 1.94206 -0.00247 0.00000 -0.03463 -0.03473 1.90733 A9 1.94206 -0.00247 0.00000 -0.03463 -0.03473 1.90733 A10 1.88394 0.00897 0.00000 0.06946 0.06853 1.95247 A11 1.88394 0.00897 0.00000 0.06946 0.06853 1.95247 A12 1.89983 -0.00120 0.00000 -0.02367 -0.02730 1.87253 A13 1.87586 0.00181 0.00000 0.01075 0.01075 1.88661 D1 1.04938 -0.00035 0.00000 -0.00555 -0.00550 1.04388 D2 3.13000 0.00214 0.00000 0.03370 0.03337 -3.11982 D3 -1.03123 -0.00284 0.00000 -0.04481 -0.04437 -1.07560 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.06098 0.00249 0.00000 0.03926 0.03887 -1.02211 D6 1.06098 -0.00249 0.00000 -0.03926 -0.03887 1.02211 D7 -1.04938 0.00035 0.00000 0.00555 0.00550 -1.04388 D8 1.03123 0.00284 0.00000 0.04481 0.04437 1.07560 D9 -3.13000 -0.00214 0.00000 -0.03370 -0.03337 3.11982 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02544 0.00408 0.00000 0.02312 0.02531 1.05075 D12 -1.02544 -0.00408 0.00000 -0.02312 -0.02531 -1.05075 Item Value Threshold Converged? Maximum Force 0.030028 0.000450 NO RMS Force 0.008907 0.000300 NO Maximum Displacement 0.115257 0.001800 NO RMS Displacement 0.050896 0.001200 NO Predicted change in Energy=-4.251599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000755 0.000000 0.022451 2 6 0 -0.011392 0.000000 1.528519 3 8 0 1.349784 0.000000 1.962476 4 1 0 1.356754 0.000000 2.931124 5 1 0 -0.555822 0.885852 1.887366 6 1 0 -0.555822 -0.885852 1.887366 7 1 0 0.519095 -0.885778 -0.349125 8 1 0 -1.019840 0.000000 -0.369197 9 1 0 0.519095 0.885778 -0.349125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506117 0.000000 3 O 2.362959 1.428678 0.000000 4 H 3.209223 1.959368 0.968674 0.000000 5 H 2.138321 1.099958 2.102786 2.352044 0.000000 6 H 2.138321 1.099958 2.102786 2.352044 1.771703 7 H 1.091489 2.142794 2.611158 3.499473 3.048935 8 H 1.093162 2.149022 3.324428 4.066979 2.468223 9 H 1.091489 2.142794 2.611158 3.499473 2.481397 6 7 8 9 6 H 0.000000 7 H 2.481397 0.000000 8 H 2.468223 1.775761 0.000000 9 H 3.048935 1.771557 1.775761 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165265 -0.396439 0.000000 2 6 0 0.000000 0.557786 0.000000 3 8 0 -1.191828 -0.230038 0.000000 4 1 0 -1.950557 0.372173 0.000000 5 1 0 0.062064 1.206880 0.885852 6 1 0 0.062064 1.206880 -0.885852 7 1 0 1.129481 -1.033199 -0.885778 8 1 0 2.110496 0.152690 0.000000 9 1 0 1.129481 -1.033199 0.885778 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8887525 9.4781156 8.2202720 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.8840908446 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 8.16D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/377254/Gau-6616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 -0.011274 Ang= -1.29 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=2247262. 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) = -154.074171485 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0021 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: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1621707038D-01 E2= -0.5382711424D-01 alpha-beta T2 = 0.1017237352D+00 E2= -0.3349816043D+00 beta-beta T2 = 0.1621707038D-01 E2= -0.5382711424D-01 ANorm= 0.1064968486D+01 E2 = -0.4426358328D+00 EUMP2 = -0.15451680731812D+03 IDoAtm=111111111 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 symmetry-blocked form, NReq=2229561. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.20D-03 Max=3.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.58D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.54D-06 Max=4.05D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=7.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=1.42D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.64D-08 Max=3.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=5.89D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-09 Max=1.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-10 Max=1.15D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.22D-11 Max=1.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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=1 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 0.000930306 0.000000000 -0.004499760 2 6 -0.002853792 0.000000000 0.001157427 3 8 -0.001538872 0.000000000 -0.002508365 4 1 -0.000651226 0.000000000 0.002625148 5 1 0.001886745 0.000113313 0.002085713 6 1 0.001886745 -0.000113313 0.002085713 7 1 0.000339874 -0.000284638 -0.000346145 8 1 -0.000339655 0.000000000 -0.000253585 9 1 0.000339874 0.000284638 -0.000346145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004499760 RMS 0.001530319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005455705 RMS 0.001454099 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.58D-03 DEPred=-4.25D-03 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9650D-01 Trust test= 8.41D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01580 0.05398 0.05615 0.05669 Eigenvalues --- 0.06276 0.12160 0.13591 0.15961 0.16000 Eigenvalues --- 0.16000 0.16136 0.22019 0.29818 0.31855 Eigenvalues --- 0.31896 0.32118 0.32120 0.32913 0.44806 Eigenvalues --- 0.56653 RFO step: Lambda=-2.21493080D-04 EMin= 3.45345845D-03 Quartic linear search produced a step of -0.10922. Iteration 1 RMS(Cart)= 0.01089687 RMS(Int)= 0.00010329 Iteration 2 RMS(Cart)= 0.00009493 RMS(Int)= 0.00005259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005259 ClnCor: largest displacement from symmetrization is 1.80D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84615 0.00546 0.00530 0.00971 0.01501 2.86116 R2 2.06261 0.00051 0.00477 -0.00477 0.00000 2.06261 R3 2.06578 0.00041 0.00442 -0.00460 -0.00018 2.06560 R4 2.06261 0.00051 0.00477 -0.00477 0.00000 2.06261 R5 2.69981 -0.00205 -0.00418 0.00127 -0.00291 2.69690 R6 2.07862 -0.00016 0.00347 -0.00495 -0.00148 2.07714 R7 2.07862 -0.00016 0.00347 -0.00495 -0.00148 2.07714 R8 1.83053 0.00262 -0.00544 0.01093 0.00549 1.83602 A1 1.92224 0.00018 0.00175 -0.00147 0.00029 1.92252 A2 1.92915 0.00012 0.00055 0.00029 0.00084 1.92999 A3 1.92224 0.00018 0.00175 -0.00147 0.00029 1.92252 A4 1.89801 -0.00011 -0.00168 0.00191 0.00024 1.89825 A5 1.89354 -0.00027 -0.00085 -0.00112 -0.00195 1.89159 A6 1.89801 -0.00011 -0.00168 0.00191 0.00024 1.89825 A7 1.87135 0.00031 0.00424 -0.00625 -0.00201 1.86934 A8 1.90733 0.00206 0.00379 0.01253 0.01623 1.92356 A9 1.90733 0.00206 0.00379 0.01253 0.01623 1.92356 A10 1.95247 -0.00192 -0.00748 -0.00849 -0.01588 1.93659 A11 1.95247 -0.00192 -0.00748 -0.00849 -0.01588 1.93659 A12 1.87253 -0.00040 0.00298 -0.00068 0.00231 1.87484 A13 1.88661 -0.00123 -0.00117 -0.00527 -0.00645 1.88017 D1 1.04388 -0.00005 0.00060 -0.00162 -0.00103 1.04286 D2 -3.11982 -0.00099 -0.00364 -0.00838 -0.01208 -3.13190 D3 -1.07560 0.00089 0.00485 0.00514 0.01003 -1.06557 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02211 -0.00094 -0.00424 -0.00676 -0.01105 -1.03317 D6 1.02211 0.00094 0.00424 0.00676 0.01105 1.03317 D7 -1.04388 0.00005 -0.00060 0.00162 0.00103 -1.04286 D8 1.07560 -0.00089 -0.00485 -0.00514 -0.01003 1.06557 D9 3.11982 0.00099 0.00364 0.00838 0.01208 3.13190 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05075 -0.00160 -0.00276 -0.00639 -0.00930 1.04145 D12 -1.05075 0.00160 0.00276 0.00639 0.00930 -1.04145 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.029797 0.001800 NO RMS Displacement 0.010892 0.001200 NO Predicted change in Energy=-1.650667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000039 0.000000 0.014576 2 6 0 -0.014852 0.000000 1.528565 3 8 0 1.344986 0.000000 1.961654 4 1 0 1.345999 0.000000 2.933231 5 1 0 -0.546770 0.885971 1.903133 6 1 0 -0.546770 -0.885971 1.903133 7 1 0 0.519796 -0.885155 -0.356394 8 1 0 -1.019539 0.000000 -0.379650 9 1 0 0.519796 0.885155 -0.356394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514061 0.000000 3 O 2.366475 1.427139 0.000000 4 H 3.214088 1.955761 0.971578 0.000000 5 H 2.156504 1.099174 2.089764 2.329940 0.000000 6 H 2.156504 1.099174 2.089764 2.329940 1.771943 7 H 1.091488 2.149981 2.614916 3.505388 3.062665 8 H 1.093067 2.156543 3.327564 4.070743 2.493904 9 H 1.091488 2.149981 2.614916 3.505388 2.498606 6 7 8 9 6 H 0.000000 7 H 2.498606 0.000000 8 H 2.493904 1.775835 0.000000 9 H 3.062665 1.770310 1.775835 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168844 -0.402434 0.000000 2 6 0 0.000000 0.559950 0.000000 3 8 0 -1.191062 -0.226242 0.000000 4 1 0 -1.947755 0.383166 0.000000 5 1 0 0.042590 1.209122 0.885971 6 1 0 0.042590 1.209122 -0.885971 7 1 0 1.131044 -1.039944 -0.885155 8 1 0 2.115916 0.143322 0.000000 9 1 0 1.131044 -1.039944 0.885155 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7814813 9.4524826 8.1945650 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7877410109 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 8.25D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/377254/Gau-6616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000978 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=2247202. 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) = -154.074381074 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0022 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: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1621281862D-01 E2= -0.5379499931D-01 alpha-beta T2 = 0.1017896076D+00 E2= -0.3349924326D+00 beta-beta T2 = 0.1621281862D-01 E2= -0.5379499931D-01 ANorm= 0.1064995420D+01 E2 = -0.4425824312D+00 EUMP2 = -0.15451696350544D+03 IDoAtm=111111111 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 symmetry-blocked form, NReq=2229586. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.19D-03 Max=3.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-04 Max=2.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.05D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.55D-06 Max=4.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=6.98D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.42D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.69D-08 Max=4.12D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=6.03D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.16D-11 Max=1.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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=1 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 -0.000399410 0.000000000 0.000317991 2 6 -0.000844053 0.000000000 -0.000617941 3 8 0.001176391 0.000000000 0.000565411 4 1 -0.000031730 0.000000000 -0.000269080 5 1 0.000003842 0.000310651 -0.000074363 6 1 0.000003842 -0.000310651 -0.000074363 7 1 0.000247091 -0.000423381 0.000187312 8 1 -0.000403064 0.000000000 -0.000222280 9 1 0.000247091 0.000423381 0.000187312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176391 RMS 0.000389618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180609 RMS 0.000306102 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.65D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 8.4853D-01 1.4285D-01 Trust test= 9.46D-01 RLast= 4.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01580 0.05386 0.05601 0.05605 Eigenvalues --- 0.05963 0.12186 0.13599 0.15805 0.16000 Eigenvalues --- 0.16006 0.16601 0.22016 0.31596 0.31845 Eigenvalues --- 0.31896 0.32115 0.32118 0.32170 0.46743 Eigenvalues --- 0.57455 RFO step: Lambda=-9.79676255D-06 EMin= 3.45345845D-03 Quartic linear search produced a step of -0.04740. Iteration 1 RMS(Cart)= 0.00181045 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 ClnCor: largest displacement from symmetrization is 5.92D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 -0.00047 -0.00071 -0.00028 -0.00099 2.86017 R2 2.06261 0.00040 0.00000 0.00119 0.00119 2.06381 R3 2.06560 0.00046 0.00001 0.00135 0.00136 2.06696 R4 2.06261 0.00040 0.00000 0.00119 0.00119 2.06381 R5 2.69690 0.00118 0.00014 0.00227 0.00241 2.69931 R6 2.07714 0.00022 0.00007 0.00056 0.00063 2.07776 R7 2.07714 0.00022 0.00007 0.00056 0.00063 2.07776 R8 1.83602 -0.00027 -0.00026 0.00000 -0.00026 1.83575 A1 1.92252 -0.00045 -0.00001 -0.00285 -0.00287 1.91966 A2 1.92999 0.00027 -0.00004 0.00212 0.00208 1.93207 A3 1.92252 -0.00045 -0.00001 -0.00285 -0.00287 1.91966 A4 1.89825 0.00014 -0.00001 0.00126 0.00125 1.89950 A5 1.89159 0.00036 0.00009 0.00113 0.00122 1.89281 A6 1.89825 0.00014 -0.00001 0.00126 0.00125 1.89950 A7 1.86934 -0.00001 0.00010 -0.00058 -0.00049 1.86886 A8 1.92356 -0.00011 -0.00077 0.00052 -0.00025 1.92331 A9 1.92356 -0.00011 -0.00077 0.00052 -0.00025 1.92331 A10 1.93659 0.00002 0.00075 -0.00139 -0.00064 1.93595 A11 1.93659 0.00002 0.00075 -0.00139 -0.00064 1.93595 A12 1.87484 0.00018 -0.00011 0.00230 0.00221 1.87705 A13 1.88017 -0.00006 0.00031 -0.00088 -0.00057 1.87960 D1 1.04286 -0.00006 0.00005 -0.00109 -0.00104 1.04182 D2 -3.13190 -0.00010 0.00057 -0.00283 -0.00225 -3.13415 D3 -1.06557 -0.00002 -0.00048 0.00065 0.00017 -1.06540 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03317 -0.00004 0.00052 -0.00174 -0.00121 -1.03438 D6 1.03317 0.00004 -0.00052 0.00174 0.00121 1.03438 D7 -1.04286 0.00006 -0.00005 0.00109 0.00104 -1.04182 D8 1.06557 0.00002 0.00048 -0.00065 -0.00017 1.06540 D9 3.13190 0.00010 -0.00057 0.00283 0.00225 3.13415 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04145 0.00013 0.00044 0.00053 0.00097 1.04242 D12 -1.04145 -0.00013 -0.00044 -0.00053 -0.00097 -1.04242 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.005161 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-5.283001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001120 0.000000 0.014660 2 6 0 -0.015664 0.000000 1.528127 3 8 0 1.345675 0.000000 1.960705 4 1 0 1.346775 0.000000 2.932144 5 1 0 -0.546649 0.886958 1.902659 6 1 0 -0.546649 -0.886958 1.902659 7 1 0 0.520387 -0.886056 -0.353663 8 1 0 -1.020536 0.000000 -0.381772 9 1 0 0.520387 0.886056 -0.353663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513538 0.000000 3 O 2.366633 1.428415 0.000000 4 H 3.213804 1.956401 0.971440 0.000000 5 H 2.156116 1.099506 2.090683 2.330577 0.000000 6 H 2.156116 1.099506 2.090683 2.330577 1.773916 7 H 1.092120 2.147925 2.611991 3.502077 3.061557 8 H 1.093786 2.158120 3.329588 4.072616 2.495974 9 H 1.092120 2.147925 2.611991 3.502077 2.495907 6 7 8 9 6 H 0.000000 7 H 2.495907 0.000000 8 H 2.495974 1.777731 0.000000 9 H 3.061557 1.772112 1.777731 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169443 -0.400461 0.000000 2 6 0 0.000000 0.560371 0.000000 3 8 0 -1.190923 -0.228344 0.000000 4 1 0 -1.948092 0.380253 0.000000 5 1 0 0.041470 1.208830 0.886958 6 1 0 0.041470 1.208830 -0.886958 7 1 0 1.129085 -1.037644 -0.886056 8 1 0 2.117705 0.144669 0.000000 9 1 0 1.129085 -1.037644 0.886056 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7515354 9.4521733 8.1944610 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7710482211 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 8.25D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/377254/Gau-6616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000614 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=2247230. 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) = -154.074312252 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0022 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: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1621923806D-01 E2= -0.5380068346D-01 alpha-beta T2 = 0.1018461793D+00 E2= -0.3350557646D+00 beta-beta T2 = 0.1621923806D-01 E2= -0.5380068346D-01 ANorm= 0.1065028007D+01 E2 = -0.4426571315D+00 EUMP2 = -0.15451696938356D+03 IDoAtm=111111111 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 symmetry-blocked form, NReq=2229561. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.19D-03 Max=3.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.58D-06 Max=4.06D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=7.00D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.42D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=6.02D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.16D-11 Max=1.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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=1 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 -0.000007594 0.000000000 -0.000043978 2 6 -0.000562127 0.000000000 -0.000034489 3 8 0.000442853 0.000000000 0.000137946 4 1 -0.000044043 0.000000000 -0.000120201 5 1 0.000047465 -0.000027989 -0.000013397 6 1 0.000047465 0.000027989 -0.000013397 7 1 -0.000011135 0.000026540 0.000026403 8 1 0.000098252 0.000000000 0.000034710 9 1 -0.000011135 -0.000026540 0.000026403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562127 RMS 0.000145430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385457 RMS 0.000082465 Search for a local minimum. Step number 4 out of a maximum of 43 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= -5.88D-06 DEPred=-5.28D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 8.4853D-01 2.3488D-02 Trust test= 1.11D+00 RLast= 7.83D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00345 0.01580 0.05262 0.05394 0.05602 Eigenvalues --- 0.05847 0.12017 0.13595 0.15113 0.16000 Eigenvalues --- 0.16007 0.17050 0.22457 0.31747 0.31856 Eigenvalues --- 0.31896 0.32099 0.32118 0.35500 0.40906 Eigenvalues --- 0.56578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.14907962D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12653 -0.12653 Iteration 1 RMS(Cart)= 0.00056999 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86017 -0.00004 -0.00013 0.00001 -0.00011 2.86006 R2 2.06381 -0.00004 0.00015 -0.00021 -0.00006 2.06374 R3 2.06696 -0.00010 0.00017 -0.00046 -0.00029 2.06666 R4 2.06381 -0.00004 0.00015 -0.00021 -0.00006 2.06374 R5 2.69931 0.00039 0.00031 0.00086 0.00117 2.70048 R6 2.07776 -0.00005 0.00008 -0.00025 -0.00017 2.07760 R7 2.07776 -0.00005 0.00008 -0.00025 -0.00017 2.07760 R8 1.83575 -0.00012 -0.00003 -0.00013 -0.00016 1.83559 A1 1.91966 -0.00002 -0.00036 -0.00002 -0.00039 1.91927 A2 1.93207 0.00001 0.00026 0.00004 0.00030 1.93237 A3 1.91966 -0.00002 -0.00036 -0.00002 -0.00039 1.91927 A4 1.89950 0.00001 0.00016 0.00003 0.00019 1.89969 A5 1.89281 0.00001 0.00015 -0.00005 0.00010 1.89290 A6 1.89950 0.00001 0.00016 0.00003 0.00019 1.89969 A7 1.86886 -0.00015 -0.00006 -0.00092 -0.00098 1.86788 A8 1.92331 0.00004 -0.00003 0.00044 0.00041 1.92372 A9 1.92331 0.00004 -0.00003 0.00044 0.00041 1.92372 A10 1.93595 0.00004 -0.00008 -0.00012 -0.00020 1.93576 A11 1.93595 0.00004 -0.00008 -0.00012 -0.00020 1.93576 A12 1.87705 0.00000 0.00028 0.00029 0.00057 1.87762 A13 1.87960 -0.00008 -0.00007 -0.00061 -0.00068 1.87892 D1 1.04182 0.00000 -0.00013 -0.00005 -0.00018 1.04164 D2 -3.13415 -0.00003 -0.00028 -0.00050 -0.00078 -3.13494 D3 -1.06540 0.00002 0.00002 0.00040 0.00042 -1.06498 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03438 -0.00002 -0.00015 -0.00045 -0.00060 -1.03498 D6 1.03438 0.00002 0.00015 0.00045 0.00060 1.03498 D7 -1.04182 0.00000 0.00013 0.00005 0.00018 -1.04164 D8 1.06540 -0.00002 -0.00002 -0.00040 -0.00042 1.06498 D9 3.13415 0.00003 0.00028 0.00050 0.00078 3.13494 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04242 0.00002 0.00012 0.00011 0.00023 1.04265 D12 -1.04242 -0.00002 -0.00012 -0.00011 -0.00023 -1.04265 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-4.361087D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0938 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4284 -DE/DX = 0.0004 ! ! R6 R(2,5) 1.0995 -DE/DX = -0.0001 ! ! R7 R(2,6) 1.0995 -DE/DX = -0.0001 ! ! R8 R(3,4) 0.9714 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 109.9883 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6995 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9883 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8332 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4497 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.8332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0775 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.1977 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.1977 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.9219 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.9219 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.5471 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.693 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) 59.6916 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -179.5738 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.0429 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -59.2654 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 59.2654 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -59.6916 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 61.0429 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) 179.5738 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.7265 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.7265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001120 0.000000 0.014660 2 6 0 -0.015664 0.000000 1.528127 3 8 0 1.345675 0.000000 1.960705 4 1 0 1.346775 0.000000 2.932144 5 1 0 -0.546649 0.886958 1.902659 6 1 0 -0.546649 -0.886958 1.902659 7 1 0 0.520387 -0.886056 -0.353663 8 1 0 -1.020536 0.000000 -0.381772 9 1 0 0.520387 0.886056 -0.353663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513538 0.000000 3 O 2.366633 1.428415 0.000000 4 H 3.213804 1.956401 0.971440 0.000000 5 H 2.156116 1.099506 2.090683 2.330577 0.000000 6 H 2.156116 1.099506 2.090683 2.330577 1.773916 7 H 1.092120 2.147925 2.611991 3.502077 3.061557 8 H 1.093786 2.158120 3.329588 4.072616 2.495974 9 H 1.092120 2.147925 2.611991 3.502077 2.495907 6 7 8 9 6 H 0.000000 7 H 2.495907 0.000000 8 H 2.495974 1.777731 0.000000 9 H 3.061557 1.772112 1.777731 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169443 -0.400461 0.000000 2 6 0 0.000000 0.560371 0.000000 3 8 0 -1.190923 -0.228344 0.000000 4 1 0 -1.948092 0.380253 0.000000 5 1 0 0.041470 1.208830 0.886958 6 1 0 0.041470 1.208830 -0.886958 7 1 0 1.129085 -1.037644 -0.886056 8 1 0 2.117705 0.144669 0.000000 9 1 0 1.129085 -1.037644 0.886056 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7515354 9.4521733 8.1944610 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55699 -11.27525 -11.21221 -1.34738 -1.00986 Alpha occ. eigenvalues -- -0.83077 -0.69142 -0.64124 -0.56489 -0.52990 Alpha occ. eigenvalues -- -0.52166 -0.48570 -0.43704 Alpha virt. eigenvalues -- 0.22316 0.26252 0.30831 0.30918 0.32726 Alpha virt. eigenvalues -- 0.35010 0.39389 0.41200 0.72367 0.75927 Alpha virt. eigenvalues -- 0.79349 0.81243 0.90635 0.93743 1.07935 Alpha virt. eigenvalues -- 1.11857 1.15022 1.17273 1.18677 1.19353 Alpha virt. eigenvalues -- 1.24482 1.28500 1.29705 1.42810 1.64639 Alpha virt. eigenvalues -- 1.71639 1.75563 1.91571 2.03946 2.09585 Alpha virt. eigenvalues -- 2.23170 2.26773 2.36064 2.49760 2.56079 Alpha virt. eigenvalues -- 2.66753 2.72324 2.74213 2.83166 2.96056 Alpha virt. eigenvalues -- 3.20257 4.13750 4.60286 4.82471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112662 0.352635 -0.060507 0.006135 -0.044231 -0.044231 2 C 0.352635 4.763419 0.213517 -0.022859 0.397948 0.397948 3 O -0.060507 0.213517 8.398209 0.256537 -0.038214 -0.038214 4 H 0.006135 -0.022859 0.256537 0.332614 -0.003267 -0.003267 5 H -0.044231 0.397948 -0.038214 -0.003267 0.598292 -0.048712 6 H -0.044231 0.397948 -0.038214 -0.003267 -0.048712 0.598292 7 H 0.389043 -0.035482 0.001748 -0.000144 0.004724 -0.005140 8 H 0.382407 -0.036731 0.002838 -0.000198 -0.000223 -0.000223 9 H 0.389043 -0.035482 0.001748 -0.000144 -0.005140 0.004724 7 8 9 1 C 0.389043 0.382407 0.389043 2 C -0.035482 -0.036731 -0.035482 3 O 0.001748 0.002838 0.001748 4 H -0.000144 -0.000198 -0.000144 5 H 0.004724 -0.000223 -0.005140 6 H -0.005140 -0.000223 0.004724 7 H 0.522109 -0.024928 -0.026816 8 H -0.024928 0.548464 -0.024928 9 H -0.026816 -0.024928 0.522109 Mulliken charges: 1 1 C -0.482957 2 C 0.005085 3 O -0.737661 4 H 0.434594 5 H 0.138824 6 H 0.138824 7 H 0.174885 8 H 0.153522 9 H 0.174885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020335 2 C 0.282733 3 O -0.303067 Electronic spatial extent (au): = 192.9809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0900 Y= 1.8071 Z= 0.0000 Tot= 1.8093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6574 YY= -19.8959 ZZ= -20.1181 XY= -2.5588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5664 YY= -0.6721 ZZ= -0.8943 XY= -2.5588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7615 YYY= 0.1038 ZZZ= 0.0000 XYY= -1.9546 XXY= 4.8701 XXZ= 0.0000 XZZ= -1.4438 YZZ= -0.1542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2005 YYYY= -59.8522 ZZZZ= -32.3226 XXXY= 2.6871 XXXZ= 0.0000 YYYX= 7.7748 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6441 XXZZ= -32.0915 YYZZ= -13.9550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9312 N-N= 8.177104822106D+01 E-N=-5.252170360353D+02 KE= 1.537349511171D+02 Symmetry A' KE= 1.452104526590D+02 Symmetry A" KE= 8.524498458094D+00 B after Tr= 0.017367 0.000000 0.009207 Rot= 0.999990 0.000000 0.004539 0.000000 Ang= 0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51353754 B2=1.42841487 B3=0.97143968 B4=1.09950574 B5=1.09950574 B6=1.09211988 B7=1.0937859 B8=1.09211988 A1=107.07752547 A2=107.69296844 A3=110.19773461 A4=110.19773461 A5=109.98828994 A6=110.69953764 A7=109.98828994 D1=180. D2=120.73457801 D3=-120.73457801 D4=59.6916489 D5=180. D6=-59.6916489 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H6O1\ZDANOVSKAIA\24-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Ethanol (C2H5OH)\\0 ,1\C,-0.0118179352,0.,0.0184303636\C,-0.0263624707,0.,1.5318980175\O,1 .3349770761,0.,1.9644759684\H,1.3360764819,0.,2.9359150296\H,-0.557347 3748,0.8869578456,1.906429294\H,-0.5573473748,-0.8869578456,1.90642929 4\H,0.5096882493,-0.8860561323,-0.3498924064\H,-1.0312340554,0.,-0.378 0016976\H,0.5096882493,0.8860561323,-0.3498924064\\Version=EM64L-G09Re vD.01\State=1-A'\HF=-154.0743123\MP2=-154.5169694\RMSD=4.447e-09\RMSF= 1.454e-04\Dipole=-0.5151673,0.,0.414829\PG=CS [SG(C2H2O1),X(H4)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:42:27 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-13362/377254/Gau-6616.chk" ---------------- Ethanol (C2H5OH) ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0011196057,0.,0.0146596123 C,0,-0.0156641412,0.,1.5281272662 O,0,1.3456754056,0.,1.9607052171 H,0,1.3467748113,0.,2.9321442783 H,0,-0.5466490453,0.8869578456,1.9026585427 H,0,-0.5466490453,-0.8869578456,1.9026585427 H,0,0.5203865787,-0.8860561323,-0.3536631578 H,0,-1.0205357259,0.,-0.381772449 H,0,0.5203865787,0.8860561323,-0.3536631578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0921 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4284 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.9883 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6995 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.9883 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8332 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4497 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.8332 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0775 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.1977 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.1977 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.9219 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.9219 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.5471 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.693 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 59.6916 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -179.5738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -61.0429 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) -59.2654 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 59.2654 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -59.6916 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 61.0429 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) 179.5738 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.7265 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.7265 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 -0.001120 0.000000 0.014660 2 6 0 -0.015664 0.000000 1.528127 3 8 0 1.345675 0.000000 1.960705 4 1 0 1.346775 0.000000 2.932144 5 1 0 -0.546649 0.886958 1.902659 6 1 0 -0.546649 -0.886958 1.902659 7 1 0 0.520387 -0.886056 -0.353663 8 1 0 -1.020536 0.000000 -0.381772 9 1 0 0.520387 0.886056 -0.353663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513538 0.000000 3 O 2.366633 1.428415 0.000000 4 H 3.213804 1.956401 0.971440 0.000000 5 H 2.156116 1.099506 2.090683 2.330577 0.000000 6 H 2.156116 1.099506 2.090683 2.330577 1.773916 7 H 1.092120 2.147925 2.611991 3.502077 3.061557 8 H 1.093786 2.158120 3.329588 4.072616 2.495974 9 H 1.092120 2.147925 2.611991 3.502077 2.495907 6 7 8 9 6 H 0.000000 7 H 2.495907 0.000000 8 H 2.495974 1.777731 0.000000 9 H 3.061557 1.772112 1.777731 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169443 -0.400461 0.000000 2 6 0 0.000000 0.560371 0.000000 3 8 0 -1.190923 -0.228344 0.000000 4 1 0 -1.948092 0.380253 0.000000 5 1 0 0.041470 1.208830 0.886958 6 1 0 0.041470 1.208830 -0.886958 7 1 0 1.129085 -1.037644 -0.886056 8 1 0 2.117705 0.144669 0.000000 9 1 0 1.129085 -1.037644 0.886056 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7515354 9.4521733 8.1944610 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7710482211 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 57 RedAO= T EigKep= 8.25D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/377254/Gau-6616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=2247230. 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) = -154.074312252 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0022 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: 4 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Disk-based method using ON**2 memory for 10 occupieds at a time. Permanent disk used for amplitudes= 400972 words. Estimated scratch disk usage= 3599046 words. Actual scratch disk usage= 3599046 words. JobTyp=1 Pass 1: I= 4 to 13 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 = 0.1621923810D-01 E2= -0.5380068357D-01 alpha-beta T2 = 0.1018461795D+00 E2= -0.3350557652D+00 beta-beta T2 = 0.1621923810D-01 E2= -0.5380068357D-01 ANorm= 0.1065028007D+01 E2 = -0.4426571323D+00 EUMP2 = -0.15451696938434D+03 G2DrvN: will do 10 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=111111111 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 symmetry-blocked form, NReq=2229174. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 1.91D-15 3.33D-09 XBig12= 5.57D+00 9.66D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.91D-15 3.33D-09 XBig12= 1.49D-01 8.09D-02. 27 vectors produced by pass 2 Test12= 1.91D-15 3.33D-09 XBig12= 3.08D-03 1.17D-02. 27 vectors produced by pass 3 Test12= 1.91D-15 3.33D-09 XBig12= 1.53D-05 8.13D-04. 27 vectors produced by pass 4 Test12= 1.91D-15 3.33D-09 XBig12= 6.47D-08 6.36D-05. 27 vectors produced by pass 5 Test12= 1.91D-15 3.33D-09 XBig12= 2.19D-10 2.87D-06. 12 vectors produced by pass 6 Test12= 1.91D-15 3.33D-09 XBig12= 8.25D-13 1.87D-07. 3 vectors produced by pass 7 Test12= 1.91D-15 3.33D-09 XBig12= 3.43D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 30 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 = 654368 In DefCFB: NBatch= 1 ICI= 13 ICA= 44 LFMax= 15 Large arrays: LIAPS= 7433712 LIARS= 3423420 words. Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33336015 LASXX= 989781 LTotXX= 989781 LenRXX= 2033668 LTotAB= 1043887 MaxLAS= 1127061 LenRXY= 0 NonZer= 3023449 LenScr= 5289984 LnRSAI= 1127061 LnScr1= 2357760 LExtra= 0 Total= 10808473 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1621923810D-01 E2= -0.5380068357D-01 alpha-beta T2 = 0.1018461795D+00 E2= -0.3350557652D+00 beta-beta T2 = 0.1621923810D-01 E2= -0.5380068357D-01 ANorm= 0.1506177052D+01 E2 = -0.4426571323D+00 EUMP2 = -0.15451696938434D+03 IDoAtm=111111111 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=5.19D-03 Max=3.18D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.67D-05 Max=1.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.58D-06 Max=4.06D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-06 Max=7.00D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.93D-07 Max=1.42D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=6.02D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.65D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=2.16D-11 Max=1.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 10 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= 3554062. DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55699 -11.27525 -11.21221 -1.34738 -1.00986 Alpha occ. eigenvalues -- -0.83077 -0.69142 -0.64124 -0.56489 -0.52990 Alpha occ. eigenvalues -- -0.52166 -0.48570 -0.43704 Alpha virt. eigenvalues -- 0.22316 0.26252 0.30831 0.30918 0.32726 Alpha virt. eigenvalues -- 0.35010 0.39389 0.41200 0.72367 0.75927 Alpha virt. eigenvalues -- 0.79349 0.81243 0.90635 0.93743 1.07935 Alpha virt. eigenvalues -- 1.11857 1.15022 1.17273 1.18677 1.19353 Alpha virt. eigenvalues -- 1.24482 1.28500 1.29705 1.42810 1.64639 Alpha virt. eigenvalues -- 1.71639 1.75563 1.91571 2.03946 2.09585 Alpha virt. eigenvalues -- 2.23170 2.26773 2.36064 2.49760 2.56079 Alpha virt. eigenvalues -- 2.66753 2.72324 2.74213 2.83166 2.96056 Alpha virt. eigenvalues -- 3.20257 4.13750 4.60286 4.82471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112662 0.352635 -0.060507 0.006135 -0.044231 -0.044231 2 C 0.352635 4.763419 0.213517 -0.022859 0.397948 0.397948 3 O -0.060507 0.213517 8.398209 0.256537 -0.038214 -0.038214 4 H 0.006135 -0.022859 0.256537 0.332614 -0.003267 -0.003267 5 H -0.044231 0.397948 -0.038214 -0.003267 0.598292 -0.048712 6 H -0.044231 0.397948 -0.038214 -0.003267 -0.048712 0.598292 7 H 0.389043 -0.035482 0.001748 -0.000144 0.004724 -0.005140 8 H 0.382407 -0.036731 0.002838 -0.000198 -0.000223 -0.000223 9 H 0.389043 -0.035482 0.001748 -0.000144 -0.005140 0.004724 7 8 9 1 C 0.389043 0.382407 0.389043 2 C -0.035482 -0.036731 -0.035482 3 O 0.001748 0.002838 0.001748 4 H -0.000144 -0.000198 -0.000144 5 H 0.004724 -0.000223 -0.005140 6 H -0.005140 -0.000223 0.004724 7 H 0.522109 -0.024928 -0.026816 8 H -0.024928 0.548464 -0.024928 9 H -0.026816 -0.024928 0.522109 Mulliken charges: 1 1 C -0.482957 2 C 0.005085 3 O -0.737661 4 H 0.434594 5 H 0.138824 6 H 0.138824 7 H 0.174885 8 H 0.153522 9 H 0.174885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020335 2 C 0.282733 3 O -0.303067 APT charges: 1 1 C 0.015971 2 C 0.538750 3 O -0.608443 4 H 0.253978 5 H -0.094732 6 H -0.094732 7 H -0.000996 8 H -0.008800 9 H -0.000996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005179 2 C 0.349285 3 O -0.354464 Electronic spatial extent (au): = 192.9809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0900 Y= 1.8071 Z= 0.0000 Tot= 1.8093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6574 YY= -19.8959 ZZ= -20.1181 XY= -2.5588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5664 YY= -0.6721 ZZ= -0.8943 XY= -2.5588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7615 YYY= 0.1038 ZZZ= 0.0000 XYY= -1.9546 XXY= 4.8701 XXZ= 0.0000 XZZ= -1.4438 YZZ= -0.1542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2005 YYYY= -59.8522 ZZZZ= -32.3226 XXXY= 2.6871 XXXZ= 0.0000 YYYX= 7.7748 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6441 XXZZ= -32.0915 YYZZ= -13.9550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9312 N-N= 8.177104822106D+01 E-N=-5.252170362020D+02 KE= 1.537349511683D+02 Symmetry A' KE= 1.452104526897D+02 Symmetry A" KE= 8.524498478607D+00 Exact polarizability: 28.356 -0.649 25.242 0.000 0.000 23.338 Approx polarizability: 21.627 0.268 21.266 0.000 0.000 20.249 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.3922 -6.1103 0.0006 0.0008 0.0008 11.3284 Low frequencies --- 264.8482 315.1520 425.8592 Diagonal vibrational polarizability: 4.3951167 1.3451027 42.9767324 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 -- 264.8441 315.1510 425.8590 Red. masses -- 1.1517 1.0695 2.6538 Frc consts -- 0.0476 0.0626 0.2836 IR Inten -- 35.0001 107.6611 12.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.20 -0.02 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.01 0.19 0.00 3 8 0.00 0.00 0.09 0.00 0.00 -0.03 0.21 -0.09 0.00 4 1 0.00 0.00 -0.40 0.00 0.00 0.90 0.00 -0.36 0.00 5 1 0.04 0.07 -0.11 -0.01 0.03 -0.08 -0.05 0.17 0.01 6 1 -0.04 -0.07 -0.11 0.01 -0.03 -0.08 -0.05 0.17 -0.01 7 1 0.33 0.30 -0.25 0.19 0.10 -0.05 -0.50 -0.02 0.01 8 1 0.00 0.00 0.53 0.00 0.00 0.28 0.02 -0.42 0.00 9 1 -0.33 -0.30 -0.25 -0.19 -0.10 -0.05 -0.50 -0.02 -0.01 4 5 6 A" A' A' Frequencies -- 846.5278 936.3704 1077.9738 Red. masses -- 1.0778 2.1508 1.9918 Frc consts -- 0.4550 1.1111 1.3637 IR Inten -- 0.0087 10.8310 50.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.20 -0.01 0.00 -0.07 0.18 0.00 2 6 0.00 0.00 -0.06 0.03 0.15 0.00 0.16 -0.12 0.00 3 8 0.00 0.00 0.02 -0.15 -0.07 0.00 -0.06 -0.07 0.00 4 1 0.00 0.00 -0.04 -0.13 -0.03 0.00 0.40 0.51 0.00 5 1 0.21 -0.39 0.22 -0.18 0.14 0.00 0.07 -0.14 0.00 6 1 -0.21 0.39 0.22 -0.18 0.14 0.00 0.07 -0.14 0.00 7 1 0.30 -0.34 0.18 -0.20 -0.06 0.05 -0.42 0.17 0.02 8 1 0.00 0.00 0.18 0.55 -0.63 0.00 0.10 -0.15 0.00 9 1 -0.30 0.34 0.18 -0.20 -0.06 -0.05 -0.42 0.17 -0.02 7 8 9 A' A" A' Frequencies -- 1146.1827 1222.3526 1311.5225 Red. masses -- 2.2964 1.4591 1.2664 Frc consts -- 1.7775 1.2845 1.2835 IR Inten -- 22.0327 4.6884 84.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 -0.09 -0.03 -0.08 0.00 2 6 0.21 0.14 0.00 0.00 0.00 0.17 0.01 0.10 0.00 3 8 -0.14 -0.11 0.00 0.00 0.00 -0.06 0.00 -0.07 0.00 4 1 -0.29 -0.27 0.00 0.00 0.00 0.00 0.51 0.59 0.00 5 1 0.46 0.09 0.02 0.36 0.45 -0.16 -0.30 0.14 -0.01 6 1 0.46 0.09 -0.02 -0.36 -0.45 -0.16 -0.30 0.14 0.01 7 1 0.19 0.05 -0.06 0.19 -0.25 0.08 0.23 -0.03 -0.05 8 1 -0.30 0.35 0.00 0.00 0.00 0.19 -0.14 0.12 0.00 9 1 0.19 0.05 0.06 -0.19 0.25 0.08 0.23 -0.03 0.05 10 11 12 A" A' A' Frequencies -- 1336.0517 1454.8972 1509.4922 Red. masses -- 1.1375 1.2370 1.4907 Frc consts -- 1.1964 1.5427 2.0013 IR Inten -- 0.1867 0.7393 16.9601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.09 -0.09 0.00 -0.10 0.04 0.00 2 6 0.00 0.00 -0.04 0.07 -0.01 0.00 0.16 -0.06 0.00 3 8 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.05 0.00 4 1 0.00 0.00 -0.01 -0.11 -0.12 0.00 -0.26 -0.29 0.00 5 1 0.63 -0.08 0.00 -0.30 0.03 -0.02 -0.53 -0.01 -0.02 6 1 -0.63 0.08 0.00 -0.30 0.03 0.02 -0.53 -0.01 0.02 7 1 -0.17 0.23 -0.06 -0.40 0.20 -0.17 0.28 -0.01 0.02 8 1 0.00 0.00 -0.12 -0.26 0.50 0.00 0.09 -0.27 0.00 9 1 0.17 -0.23 -0.06 -0.40 0.20 0.17 0.28 -0.01 -0.02 13 14 15 A" A' A' Frequencies -- 1549.3616 1566.1632 1598.2465 Red. masses -- 1.0423 1.0491 1.0963 Frc consts -- 1.4742 1.5162 1.6500 IR Inten -- 4.9829 3.5402 2.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 0.05 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 0.09 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 -0.01 0.03 0.00 -0.06 0.16 -0.11 -0.09 -0.53 0.42 6 1 0.01 -0.03 0.00 -0.06 0.16 0.11 -0.09 -0.53 -0.42 7 1 0.48 0.09 -0.05 -0.13 -0.49 0.38 -0.03 -0.13 0.10 8 1 0.00 0.00 -0.72 -0.14 0.29 0.00 -0.05 0.10 0.00 9 1 -0.48 -0.09 -0.05 -0.13 -0.49 -0.38 -0.03 -0.13 -0.10 16 17 18 A' A" A' Frequencies -- 3059.5513 3101.5525 3117.4664 Red. masses -- 1.0565 1.1093 1.0358 Frc consts -- 5.8266 6.2874 5.9308 IR Inten -- 59.9709 62.9752 11.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 0.00 2 6 0.00 -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.39 0.59 0.01 0.41 0.57 0.00 0.01 0.01 6 1 0.02 0.39 -0.59 -0.01 -0.41 0.57 0.00 0.01 -0.01 7 1 0.00 0.00 -0.01 0.00 -0.04 -0.05 -0.03 -0.31 -0.44 8 1 -0.04 -0.03 0.00 0.00 0.00 0.00 0.55 0.33 0.00 9 1 0.00 0.00 0.01 0.00 0.04 -0.05 -0.03 -0.31 0.44 19 20 21 A' A" A' Frequencies -- 3208.7569 3219.8204 3777.9068 Red. masses -- 1.1027 1.1045 1.0663 Frc consts -- 6.6894 6.7463 8.9666 IR Inten -- 21.2379 22.1676 21.9946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 -0.61 0.00 5 1 0.00 0.02 0.02 0.00 -0.04 -0.05 0.00 0.00 0.00 6 1 0.00 0.02 -0.02 0.00 0.04 -0.05 0.00 0.00 0.00 7 1 0.01 0.25 0.38 -0.03 -0.41 -0.57 0.00 0.00 0.00 8 1 0.66 0.38 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.01 0.25 -0.38 0.03 0.41 -0.57 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.932704 190.933994 220.239160 X 0.994608 0.103702 0.000000 Y -0.103702 0.994608 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.66781 0.45363 0.39327 Rotational constants (GHZ): 34.75154 9.45217 8.19446 Zero-point vibrational energy 215603.3 (Joules/Mol) 51.53042 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.05 453.43 612.72 1217.96 1347.23 (Kelvin) 1550.96 1649.10 1758.69 1886.99 1922.28 2093.27 2171.82 2229.18 2253.36 2299.52 4402.01 4462.44 4485.33 4616.68 4632.60 5435.56 Zero-point correction= 0.082119 (Hartree/Particle) Thermal correction to Energy= 0.086322 Thermal correction to Enthalpy= 0.087267 Thermal correction to Gibbs Free Energy= 0.056810 Sum of electronic and zero-point Energies= -154.434850 Sum of electronic and thermal Energies= -154.430647 Sum of electronic and thermal Enthalpies= -154.429703 Sum of electronic and thermal Free Energies= -154.460159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.168 13.130 64.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.306 Vibrational 52.391 7.168 4.389 Vibration 1 0.671 1.737 1.630 Vibration 2 0.703 1.645 1.335 Vibration 3 0.788 1.414 0.872 Q Log10(Q) Ln(Q) Total Bot 0.740146D-26 -26.130683 -60.168120 Total V=0 0.437854D+12 11.641329 26.805152 Vib (Bot) 0.360311D-37 -37.443323 -86.216437 Vib (Bot) 1 0.731621D+00 -0.135714 -0.312493 Vib (Bot) 2 0.598203D+00 -0.223152 -0.513825 Vib (Bot) 3 0.410465D+00 -0.386724 -0.890465 Vib (V=0) 0.213152D+01 0.328689 0.756835 Vib (V=0) 1 0.138615D+01 0.141812 0.326533 Vib (V=0) 2 0.127965D+01 0.107090 0.246583 Vib (V=0) 3 0.114690D+01 0.059526 0.137064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089185 16.323451 Rotational 0.167285D+05 4.223456 9.724866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007597 0.000000000 -0.000043983 2 6 -0.000562130 0.000000000 -0.000034492 3 8 0.000442861 0.000000000 0.000137953 4 1 -0.000044045 0.000000000 -0.000120206 5 1 0.000047464 -0.000027987 -0.000013396 6 1 0.000047464 0.000027987 -0.000013396 7 1 -0.000011136 0.000026540 0.000026404 8 1 0.000098254 0.000000000 0.000034712 9 1 -0.000011136 -0.000026540 0.000026404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562130 RMS 0.000145432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385464 RMS 0.000082466 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 --- 0.00266 0.00367 0.04820 0.04875 0.05435 Eigenvalues --- 0.06760 0.10764 0.12556 0.13457 0.14261 Eigenvalues --- 0.17122 0.17566 0.25520 0.33322 0.33353 Eigenvalues --- 0.33504 0.35758 0.35952 0.36298 0.40036 Eigenvalues --- 0.51471 Angle between quadratic step and forces= 42.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053472 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.48D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86017 -0.00004 0.00000 -0.00014 -0.00014 2.86003 R2 2.06381 -0.00004 0.00000 -0.00011 -0.00011 2.06369 R3 2.06696 -0.00010 0.00000 -0.00029 -0.00029 2.06667 R4 2.06381 -0.00004 0.00000 -0.00011 -0.00011 2.06369 R5 2.69931 0.00039 0.00000 0.00145 0.00145 2.70076 R6 2.07776 -0.00005 0.00000 -0.00025 -0.00025 2.07751 R7 2.07776 -0.00005 0.00000 -0.00025 -0.00025 2.07751 R8 1.83575 -0.00012 0.00000 -0.00018 -0.00018 1.83557 A1 1.91966 -0.00002 0.00000 -0.00029 -0.00029 1.91937 A2 1.93207 0.00001 0.00000 0.00035 0.00035 1.93242 A3 1.91966 -0.00002 0.00000 -0.00029 -0.00029 1.91937 A4 1.89950 0.00001 0.00000 0.00010 0.00010 1.89960 A5 1.89281 0.00001 0.00000 0.00003 0.00003 1.89283 A6 1.89950 0.00001 0.00000 0.00010 0.00010 1.89960 A7 1.86886 -0.00015 0.00000 -0.00092 -0.00092 1.86793 A8 1.92331 0.00004 0.00000 0.00050 0.00049 1.92381 A9 1.92331 0.00004 0.00000 0.00050 0.00049 1.92381 A10 1.93595 0.00004 0.00000 -0.00032 -0.00032 1.93563 A11 1.93595 0.00004 0.00000 -0.00032 -0.00032 1.93563 A12 1.87705 0.00000 0.00000 0.00058 0.00058 1.87763 A13 1.87960 -0.00008 0.00000 -0.00066 -0.00066 1.87893 D1 1.04182 0.00000 0.00000 -0.00016 -0.00016 1.04165 D2 -3.13415 -0.00003 0.00000 -0.00083 -0.00083 -3.13498 D3 -1.06540 0.00002 0.00000 0.00050 0.00050 -1.06490 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03438 -0.00002 0.00000 -0.00067 -0.00067 -1.03504 D6 1.03438 0.00002 0.00000 0.00067 0.00067 1.03504 D7 -1.04182 0.00000 0.00000 0.00016 0.00016 -1.04165 D8 1.06540 -0.00002 0.00000 -0.00050 -0.00050 1.06490 D9 3.13415 0.00003 0.00000 0.00083 0.00083 3.13498 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04242 0.00002 0.00000 0.00016 0.00016 1.04258 D12 -1.04242 -0.00002 0.00000 -0.00016 -0.00016 -1.04258 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-4.931960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0938 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4284 -DE/DX = 0.0004 ! ! R6 R(2,5) 1.0995 -DE/DX = -0.0001 ! ! R7 R(2,6) 1.0995 -DE/DX = -0.0001 ! ! R8 R(3,4) 0.9714 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 109.9883 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6995 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9883 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8332 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4497 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.8332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0775 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 110.1977 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.1977 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.9219 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.9219 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.5471 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.693 -DE/DX = -0.0001 ! ! D1 D(7,1,2,3) 59.6916 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -179.5738 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.0429 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) -59.2654 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 59.2654 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -59.6916 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 61.0429 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) 179.5738 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.7265 -DE/DX = 0.0 ! ! 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THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:42:45 2019.