Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200463/Gau-24869.inp" -scrdir="/scratch/webmo-13362/200463/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24870. 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 14-Jan-2018 ****************************************** ------------------------------------------ #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; ---------------------- O-protonated formamide ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.30192 B2 1.01904 B3 1.01983 B4 1.29366 B5 0.98346 B6 1.0859 A1 119.61305 A2 123.73105 A3 126.63097 A4 115.84167 A5 119.44832 D1 180. D2 180. D3 180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3019 estimate D2E/DX2 ! ! R2 R(1,5) 1.2937 estimate D2E/DX2 ! ! R3 R(1,7) 1.0859 estimate D2E/DX2 ! ! R4 R(2,3) 1.019 estimate D2E/DX2 ! ! R5 R(2,4) 1.0198 estimate D2E/DX2 ! ! R6 R(5,6) 0.9835 estimate D2E/DX2 ! ! A1 A(2,1,5) 126.631 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.4483 estimate D2E/DX2 ! ! A3 A(5,1,7) 113.9207 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6131 estimate D2E/DX2 ! ! A5 A(1,2,4) 123.7311 estimate D2E/DX2 ! ! A6 A(3,2,4) 116.6559 estimate D2E/DX2 ! ! A7 A(1,5,6) 115.8417 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 29 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 7 0 0.000000 0.000000 1.301920 3 1 0 0.885932 0.000000 1.805467 4 1 0 -0.848142 0.000000 1.868225 5 8 0 -1.038155 0.000000 -0.771873 6 1 0 -0.854054 0.000000 -1.737947 7 1 0 0.945599 0.000000 -0.533869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.301920 0.000000 3 H 2.011116 1.019036 0.000000 4 H 2.051734 1.019827 1.735210 0.000000 5 O 1.293659 2.319135 3.216332 2.646927 0.000000 6 H 1.936458 3.157563 3.947573 3.606178 0.983460 7 H 1.085897 2.065013 2.340096 2.997926 1.997980 6 7 6 H 0.000000 7 H 2.165307 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.370263 0.000000 2 7 0 1.149928 -0.240198 0.000000 3 1 0 2.010095 0.306197 0.000000 4 1 0 1.252432 -1.254860 0.000000 5 8 0 -1.168544 -0.184768 0.000000 6 1 0 -1.935511 0.430826 0.000000 7 1 0 -0.028158 1.455794 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6385916 10.1332677 8.9075206 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 77.9797627612 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 53 RedAO= T EigKep= 8.08D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1896689. 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) = -169.259550969 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0040 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 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725118012D-01 E2= -0.5887452412D-01 alpha-beta T2 = 0.1000326073D+00 E2= -0.3388573219D+00 beta-beta T2 = 0.1725118012D-01 E2= -0.5887452412D-01 ANorm= 0.1065145515D+01 E2 = -0.4566063701D+00 EUMP2 = -0.16971615733936D+03 IDoAtm=1111111 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=1878322. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.90D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-03 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.08D-04 Max=6.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.99D-04 Max=2.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.27D-05 Max=3.53D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.17D-05 Max=2.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.08D-06 Max=2.69D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=6.10D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.70D-07 Max=9.91D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.59D-08 Max=3.43D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.09D-09 Max=5.86D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-10 Max=7.29D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.20D-10 Max=5.62D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.03D-11 Max=1.26D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.88066 -15.87672 -11.65448 -1.70792 -1.50965 Alpha occ. eigenvalues -- -1.15409 -1.05728 -0.99157 -0.92807 -0.86802 Alpha occ. eigenvalues -- -0.80209 -0.71295 Alpha virt. eigenvalues -- -0.09021 -0.02450 0.01700 0.05303 0.09723 Alpha virt. eigenvalues -- 0.21443 0.27609 0.49605 0.50294 0.55734 Alpha virt. eigenvalues -- 0.59706 0.69802 0.72628 0.79457 0.86377 Alpha virt. eigenvalues -- 0.91062 0.92867 0.96816 0.97533 1.22011 Alpha virt. eigenvalues -- 1.25639 1.31666 1.35791 1.42042 1.47820 Alpha virt. eigenvalues -- 1.69445 1.80610 1.85414 1.89447 2.10737 Alpha virt. eigenvalues -- 2.30839 2.32228 2.40871 2.59602 2.62863 Alpha virt. eigenvalues -- 2.76842 2.88519 3.09960 3.90271 3.98797 Alpha virt. eigenvalues -- 4.29475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.270103 0.437476 -0.019076 -0.014974 0.375693 -0.012904 2 N 0.437476 6.832590 0.309918 0.300963 -0.049171 0.002640 3 H -0.019076 0.309918 0.232669 -0.006677 0.001017 -0.000048 4 H -0.014974 0.300963 -0.006677 0.231670 0.000929 -0.000053 5 O 0.375693 -0.049171 0.001017 0.000929 8.049730 0.252611 6 H -0.012904 0.002640 -0.000048 -0.000053 0.252611 0.213700 7 H 0.394356 -0.044353 -0.000602 0.001708 -0.035260 -0.003299 7 1 C 0.394356 2 N -0.044353 3 H -0.000602 4 H 0.001708 5 O -0.035260 6 H -0.003299 7 H 0.387748 Mulliken charges: 1 1 C 0.569326 2 N -0.790063 3 H 0.482801 4 H 0.486434 5 O -0.595550 6 H 0.547353 7 H 0.299700 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.869026 2 N 0.179171 5 O -0.048197 Electronic spatial extent (au): = 149.5632 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2135 Y= 2.0673 Z= 0.0000 Tot= 2.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8072 YY= -11.5067 ZZ= -17.6969 XY= -3.8795 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1964 YY= -0.5031 ZZ= -6.6933 XY= -3.8795 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3262 YYY= -0.4929 ZZZ= 0.0000 XYY= 2.6186 XXY= 4.4745 XXZ= 0.0000 XZZ= -1.5035 YZZ= 0.3348 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.7604 YYYY= -20.4903 ZZZZ= -14.3067 XXXY= -4.4357 XXXZ= 0.0000 YYYX= -2.9727 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.9762 XXZZ= -24.0101 YYZZ= -7.7842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0875 N-N= 7.797976276123D+01 E-N=-5.467802238936D+02 KE= 1.685886103958D+02 Symmetry A' KE= 1.612454171659D+02 Symmetry A" KE= 7.343193229855D+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 0.021843866 0.000000000 -0.021647752 2 7 -0.010157718 0.000000000 -0.008103546 3 1 0.000065988 0.000000000 -0.002347297 4 1 -0.003464793 0.000000000 -0.002526481 5 8 -0.021922058 0.000000000 0.020294583 6 1 0.005363065 0.000000000 0.004967237 7 1 0.008271650 0.000000000 0.009363256 ------------------------------------------------------------------- Cartesian Forces: Max 0.021922058 RMS 0.010329112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033103735 RMS 0.011044778 Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66663 R2 0.00000 0.68985 R3 0.00000 0.00000 0.35291 R4 0.00000 0.00000 0.00000 0.44492 R5 0.00000 0.00000 0.00000 0.00000 0.44366 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.50719 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02989 D2 0.00000 0.00000 0.00000 0.00000 0.02989 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02989 D4 0.00000 0.02989 D5 0.00000 0.00000 0.03098 D6 0.00000 0.00000 0.00000 0.03098 ITU= 0 Eigenvalues --- 0.02989 0.02989 0.03023 0.03098 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.35291 Eigenvalues --- 0.44366 0.44492 0.50719 0.66663 0.68985 RFO step: Lambda=-1.02505029D-02 EMin= 2.98918590D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08443442 RMS(Int)= 0.00310872 Iteration 2 RMS(Cart)= 0.00392255 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.45D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46027 -0.01298 0.00000 -0.01917 -0.01917 2.44110 R2 2.44466 -0.00178 0.00000 -0.00255 -0.00255 2.44211 R3 2.05205 0.00260 0.00000 0.00716 0.00716 2.05921 R4 1.92570 -0.00110 0.00000 -0.00242 -0.00242 1.92328 R5 1.92719 0.00148 0.00000 0.00326 0.00326 1.93045 R6 1.85847 -0.00388 0.00000 -0.00749 -0.00749 1.85098 A1 2.21013 -0.03310 0.00000 -0.14377 -0.14377 2.06635 A2 2.08477 0.00401 0.00000 -0.00176 -0.00176 2.08301 A3 1.98829 0.02909 0.00000 0.14553 0.14553 2.13382 A4 2.08764 -0.00008 0.00000 -0.00045 -0.00045 2.08720 A5 2.15951 -0.00384 0.00000 -0.02256 -0.02256 2.13696 A6 2.03603 0.00392 0.00000 0.02300 0.02300 2.05903 A7 2.02182 -0.01152 0.00000 -0.06766 -0.06766 1.95416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033104 0.000450 NO RMS Force 0.011045 0.000300 NO Maximum Displacement 0.182118 0.001800 NO RMS Displacement 0.085276 0.001200 NO Predicted change in Energy=-5.371094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053621 0.000000 -0.029184 2 7 0 -0.001813 0.000000 1.261401 3 1 0 0.860849 0.000000 1.801436 4 1 0 -0.886688 0.000000 1.771853 5 8 0 -1.055811 0.000000 -0.691927 6 1 0 -0.904479 0.000000 -1.659662 7 1 0 1.025502 0.000000 -0.521993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.291775 0.000000 3 H 2.000697 1.017754 0.000000 4 H 2.031727 1.021550 1.747788 0.000000 5 O 1.292311 2.219550 3.144908 2.469577 0.000000 6 H 1.891141 3.057354 3.885303 3.431561 0.979496 7 H 1.089685 2.058122 2.329255 2.986335 2.088239 6 7 6 H 0.000000 7 H 2.240339 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.429883 0.000000 2 7 0 1.099720 -0.247832 0.000000 3 1 0 1.991854 0.241986 0.000000 4 1 0 1.113887 -1.269284 0.000000 5 8 0 -1.119595 -0.215543 0.000000 6 1 0 -1.890687 0.388468 0.000000 7 1 0 0.043663 1.518693 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 63.9996228 11.0172315 9.3992033 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.8746953289 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 53 RedAO= T EigKep= 7.46D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200463/Gau-24870.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002124 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (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") 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=1896732. 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) = -169.264275691 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0035 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 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1720997449D-01 E2= -0.5890834143D-01 alpha-beta T2 = 0.9975569008D-01 E2= -0.3386823178D+00 beta-beta T2 = 0.1720997449D-01 E2= -0.5890834143D-01 ANorm= 0.1064976826D+01 E2 = -0.4564990006D+00 EUMP2 = -0.16972077469208D+03 IDoAtm=1111111 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=1878381. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.82D-03 Max=1.62D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-03 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.00D-04 Max=6.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.94D-04 Max=2.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.17D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-05 Max=1.97D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.93D-06 Max=2.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-06 Max=6.21D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-07 Max=8.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.45D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.61D-09 Max=5.91D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-09 Max=5.97D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-10 Max=5.79D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.04D-11 Max=1.19D-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=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 0.002494100 0.000000000 0.000403778 2 7 0.005978082 0.000000000 0.008920744 3 1 -0.000858921 0.000000000 0.001524180 4 1 -0.000811131 0.000000000 -0.002200909 5 8 -0.003213230 0.000000000 -0.006005926 6 1 -0.002224012 0.000000000 -0.002181052 7 1 -0.001364889 0.000000000 -0.000460815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008920744 RMS 0.002995536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008866373 RMS 0.003380251 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-03 DEPred=-5.37D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5704D-01 Trust test= 8.60D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68839 R2 0.01720 0.69941 R3 -0.00330 -0.00289 0.35339 R4 0.00075 0.00090 -0.00009 0.44492 R5 -0.00154 -0.00148 0.00022 -0.00003 0.44375 R6 0.00544 0.00459 -0.00080 0.00017 -0.00037 A1 0.01915 0.02707 -0.00206 -0.00024 -0.00058 A2 -0.00859 -0.00421 0.00148 -0.00049 0.00077 A3 -0.02751 -0.02518 0.00393 -0.00069 0.00173 A4 0.00687 0.00351 -0.00118 0.00038 -0.00061 A5 -0.00519 -0.00089 0.00101 -0.00042 0.00058 A6 -0.00168 -0.00263 0.00016 0.00004 0.00003 A7 0.01550 0.01308 -0.00229 0.00047 -0.00104 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.50852 A1 0.00392 0.23154 A2 -0.00233 -0.01518 0.16175 A3 -0.00662 -0.01402 0.01306 0.19184 A4 0.00186 0.01172 -0.00149 -0.01032 0.16126 A5 -0.00153 -0.01410 0.00000 0.00932 -0.00011 A6 -0.00032 0.00238 0.00149 0.00101 -0.00115 A7 0.00381 0.01118 -0.00665 -0.01888 0.00529 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15867 A6 0.00144 0.15971 A7 -0.00436 -0.00093 0.17087 D1 0.00000 0.00000 0.00000 0.02989 D2 0.00000 0.00000 0.00000 0.00000 0.02989 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02989 D4 0.00000 0.02989 D5 0.00000 0.00000 0.03098 D6 0.00000 0.00000 0.00000 0.03098 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02989 0.02989 0.03027 0.03098 0.14976 Eigenvalues --- 0.16000 0.16000 0.17137 0.24349 0.35350 Eigenvalues --- 0.44374 0.44492 0.50845 0.67600 0.71851 RFO step: Lambda=-3.82181896D-04 EMin= 2.98918590D-02 Quartic linear search produced a step of -0.10226. Iteration 1 RMS(Cart)= 0.01508080 RMS(Int)= 0.00014564 Iteration 2 RMS(Cart)= 0.00013952 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44110 0.00805 0.00196 0.00811 0.01007 2.45117 R2 2.44211 0.00887 0.00026 0.01117 0.01143 2.45354 R3 2.05921 -0.00101 -0.00073 -0.00152 -0.00226 2.05695 R4 1.92328 0.00008 0.00025 -0.00019 0.00006 1.92334 R5 1.93045 -0.00040 -0.00033 -0.00033 -0.00067 1.92978 R6 1.85098 0.00181 0.00077 0.00213 0.00290 1.85388 A1 2.06635 0.00307 0.01470 -0.00894 0.00576 2.07211 A2 2.08301 -0.00048 0.00018 -0.00087 -0.00069 2.08231 A3 2.13382 -0.00259 -0.01488 0.00981 -0.00507 2.12876 A4 2.08720 0.00373 0.00005 0.02080 0.02085 2.10804 A5 2.13696 -0.00410 0.00231 -0.02638 -0.02407 2.11289 A6 2.05903 0.00037 -0.00235 0.00558 0.00322 2.06226 A7 1.95416 0.00469 0.00692 0.01590 0.02282 1.97698 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008866 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.039583 0.001800 NO RMS Displacement 0.015065 0.001200 NO Predicted change in Energy=-2.549935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058727 0.000000 -0.028516 2 7 0 0.007812 0.000000 1.267587 3 1 0 0.861096 0.000000 1.822382 4 1 0 -0.886984 0.000000 1.759708 5 8 0 -1.054499 0.000000 -0.696695 6 1 0 -0.923049 0.000000 -1.668877 7 1 0 1.028077 0.000000 -0.523667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.297103 0.000000 3 H 2.017330 1.017787 0.000000 4 H 2.022898 1.021198 1.749204 0.000000 5 O 1.298359 2.233140 3.164689 2.462109 0.000000 6 H 1.911719 3.080475 3.920722 3.428775 0.981028 7 H 1.088491 2.061439 2.351984 2.980144 2.089752 6 7 6 H 0.000000 7 H 2.262388 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.430926 0.000000 2 7 0 1.108344 -0.242907 0.000000 3 1 0 2.007662 0.233661 0.000000 4 1 0 1.104092 -1.264095 0.000000 5 8 0 -1.124655 -0.217832 0.000000 6 1 0 -1.910720 0.369126 0.000000 7 1 0 0.037802 1.518760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.2166339 10.8853062 9.3075854 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.5823074155 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 53 RedAO= T EigKep= 7.55D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200463/Gau-24870.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001357 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (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") 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=1896718. 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) = -169.264054389 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0038 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 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1727078370D-01 E2= -0.5895024180D-01 alpha-beta T2 = 0.1001283616D+00 E2= -0.3390719551D+00 beta-beta T2 = 0.1727078370D-01 E2= -0.5895024180D-01 ANorm= 0.1065208866D+01 E2 = -0.4569724387D+00 EUMP2 = -0.16972102682744D+03 IDoAtm=1111111 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=1878362. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.91D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.13D-04 Max=6.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.99D-04 Max=2.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.30D-05 Max=3.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.16D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=6.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-07 Max=1.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.82D-08 Max=3.75D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.42D-09 Max=6.01D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-09 Max=6.54D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-10 Max=5.82D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.12D-11 Max=1.18D-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=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 0.000036997 0.000000000 0.000439867 2 7 0.000494611 0.000000000 0.000152572 3 1 -0.000119280 0.000000000 -0.000044421 4 1 -0.000491588 0.000000000 -0.000457221 5 8 0.000220509 0.000000000 0.000639465 6 1 0.000408740 0.000000000 -0.000013569 7 1 -0.000549988 0.000000000 -0.000716693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716693 RMS 0.000335985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143176 RMS 0.000489436 Search for a local minimum. Step number 3 out of a maximum of 29 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= -2.52D-04 DEPred=-2.55D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 8.4853D-01 1.2904D-01 Trust test= 9.89D-01 RLast= 4.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69950 R2 0.03738 0.73227 R3 -0.00136 -0.00122 0.35286 R4 0.00286 0.00353 -0.00028 0.44497 R5 -0.00529 -0.00639 0.00044 -0.00019 0.44414 R6 0.00558 0.00614 -0.00017 0.00058 -0.00103 A1 0.03229 0.04391 -0.00286 0.00033 -0.00197 A2 -0.02579 -0.02588 0.00293 -0.00093 0.00211 A3 -0.01824 -0.01420 0.00266 -0.00082 0.00155 A4 0.00220 0.00102 0.00076 0.00124 -0.00179 A5 0.00598 0.00910 -0.00177 -0.00131 0.00154 A6 -0.00818 -0.01012 0.00101 0.00006 0.00025 A7 0.03203 0.03703 -0.00221 0.00183 -0.00381 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.50810 A1 0.00627 0.23733 A2 -0.00567 -0.01998 0.16569 A3 -0.00449 -0.01422 0.01368 0.19059 A4 -0.00014 0.01565 -0.00827 -0.00483 0.15459 A5 0.00194 -0.01714 0.00679 0.00248 0.01003 A6 -0.00180 0.00149 0.00147 0.00235 -0.00462 A7 0.00599 0.02101 -0.01794 -0.01461 0.00716 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.14439 A6 0.00558 0.15904 A7 -0.00290 -0.00425 0.18645 D1 0.00000 0.00000 0.00000 0.02989 D2 0.00000 0.00000 0.00000 0.00000 0.02989 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02989 D4 0.00000 0.02989 D5 0.00000 0.00000 0.03098 D6 0.00000 0.00000 0.00000 0.03098 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02989 0.02989 0.03027 0.03098 0.12915 Eigenvalues --- 0.16000 0.16411 0.17470 0.25089 0.35306 Eigenvalues --- 0.44395 0.44493 0.50808 0.67532 0.77154 RFO step: Lambda=-2.37922366D-05 EMin= 2.98918590D-02 Quartic linear search produced a step of 0.00161. Iteration 1 RMS(Cart)= 0.00465724 RMS(Int)= 0.00001526 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.75D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45117 -0.00034 0.00002 -0.00001 0.00001 2.45118 R2 2.45354 -0.00086 0.00002 -0.00062 -0.00060 2.45294 R3 2.05695 -0.00016 0.00000 -0.00057 -0.00058 2.05637 R4 1.92334 -0.00012 0.00000 -0.00028 -0.00028 1.92305 R5 1.92978 0.00021 0.00000 0.00045 0.00045 1.93023 R6 1.85388 0.00007 0.00000 0.00028 0.00028 1.85416 A1 2.07211 -0.00046 0.00001 -0.00217 -0.00216 2.06995 A2 2.08231 0.00114 0.00000 0.00676 0.00676 2.08908 A3 2.12876 -0.00068 -0.00001 -0.00459 -0.00460 2.12416 A4 2.10804 0.00045 0.00003 0.00398 0.00402 2.11206 A5 2.11289 -0.00084 -0.00004 -0.00670 -0.00674 2.10615 A6 2.06226 0.00039 0.00001 0.00271 0.00272 2.06498 A7 1.97698 -0.00075 0.00004 -0.00359 -0.00356 1.97342 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.011236 0.001800 NO RMS Displacement 0.004657 0.001200 NO Predicted change in Energy=-1.189568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060201 0.000000 -0.027988 2 7 0 0.009381 0.000000 1.268124 3 1 0 0.860344 0.000000 1.826197 4 1 0 -0.888883 0.000000 1.754385 5 8 0 -1.054245 0.000000 -0.693513 6 1 0 -0.921490 0.000000 -1.665669 7 1 0 1.025872 0.000000 -0.529613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.297108 0.000000 3 H 2.019464 1.017636 0.000000 4 H 2.019310 1.021435 1.750701 0.000000 5 O 1.298041 2.231439 3.164584 2.453477 0.000000 6 H 1.909375 3.077931 3.920212 3.420209 0.981178 7 H 1.088185 2.065214 2.361618 2.980425 2.086564 6 7 6 H 0.000000 7 H 2.254516 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.431855 0.000000 2 7 0 1.108136 -0.242329 0.000000 3 1 0 2.009377 0.230269 0.000000 4 1 0 1.096681 -1.263699 0.000000 5 8 0 -1.123179 -0.218822 0.000000 6 1 0 -1.908359 0.369568 0.000000 7 1 0 0.030779 1.519605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1024983 10.9038731 9.3187484 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.6070835261 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 53 RedAO= T EigKep= 7.53D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200463/Gau-24870.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1896718. 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) = -169.264071873 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0038 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 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1726960353D-01 E2= -0.5895112857D-01 alpha-beta T2 = 0.1001171844D+00 E2= -0.3390654857D+00 beta-beta T2 = 0.1726960353D-01 E2= -0.5895112857D-01 ANorm= 0.1065202512D+01 E2 = -0.4569677429D+00 EUMP2 = -0.16972103961633D+03 IDoAtm=1111111 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=1878362. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.91D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.13D-04 Max=6.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.99D-04 Max=2.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.30D-05 Max=3.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.15D-06 Max=2.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=6.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.83D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.88D-08 Max=3.83D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.52D-09 Max=5.93D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-09 Max=6.60D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-10 Max=5.78D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.11D-11 Max=1.19D-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=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 0.000126017 0.000000000 0.000586620 2 7 0.000073811 0.000000000 -0.000273995 3 1 0.000012519 0.000000000 -0.000067383 4 1 -0.000085141 0.000000000 -0.000067983 5 8 -0.000099652 0.000000000 -0.000142260 6 1 -0.000004277 0.000000000 0.000049885 7 1 -0.000023276 0.000000000 -0.000084884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586620 RMS 0.000153919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409092 RMS 0.000109175 Search for a local minimum. Step number 4 out of a maximum of 29 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= -1.28D-05 DEPred=-1.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7251D-02 Trust test= 1.08D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70699 R2 0.02698 0.74069 R3 -0.00522 0.00088 0.35332 R4 0.00115 0.00369 -0.00036 0.44477 R5 -0.00260 -0.00672 0.00056 0.00014 0.44362 R6 0.00893 0.00371 -0.00083 0.00048 -0.00087 A1 0.02391 0.04366 -0.00261 -0.00026 -0.00096 A2 -0.00753 -0.03238 0.00190 0.00013 0.00042 A3 -0.02812 -0.00932 0.00251 -0.00190 0.00319 A4 0.01354 -0.00349 -0.00025 0.00163 -0.00244 A5 -0.01093 0.01369 -0.00117 -0.00245 0.00341 A6 -0.00261 -0.01020 0.00142 0.00081 -0.00096 A7 0.02184 0.04105 -0.00135 0.00135 -0.00305 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.50886 A1 0.00527 0.23515 A2 -0.00330 -0.01806 0.16434 A3 -0.00523 -0.01699 0.01836 0.18586 A4 0.00159 0.01525 -0.00689 -0.00271 0.15682 A5 -0.00001 -0.01891 0.00967 -0.00383 0.00952 A6 -0.00157 0.00366 -0.00278 0.00654 -0.00633 A7 0.00444 0.01915 -0.01829 -0.01523 0.00579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.14045 A6 0.01004 0.15630 A7 -0.00354 -0.00225 0.18683 D1 0.00000 0.00000 0.00000 0.02989 D2 0.00000 0.00000 0.00000 0.00000 0.02989 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02989 D4 0.00000 0.02989 D5 0.00000 0.00000 0.03098 D6 0.00000 0.00000 0.00000 0.03098 ITU= 1 1 1 0 Eigenvalues --- 0.02989 0.02989 0.03027 0.03098 0.12016 Eigenvalues --- 0.15815 0.16358 0.17463 0.25091 0.35337 Eigenvalues --- 0.44352 0.44478 0.50861 0.69396 0.76832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.35578202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08170 -0.08170 Iteration 1 RMS(Cart)= 0.00048914 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45118 -0.00041 0.00000 -0.00061 -0.00061 2.45057 R2 2.45294 0.00014 -0.00005 0.00031 0.00027 2.45321 R3 2.05637 0.00002 -0.00005 0.00008 0.00004 2.05641 R4 1.92305 -0.00003 -0.00002 -0.00005 -0.00007 1.92298 R5 1.93023 0.00004 0.00004 0.00007 0.00011 1.93034 R6 1.85416 -0.00005 0.00002 -0.00011 -0.00009 1.85407 A1 2.06995 -0.00001 -0.00018 0.00007 -0.00011 2.06985 A2 2.08908 0.00010 0.00055 0.00019 0.00074 2.08982 A3 2.12416 -0.00008 -0.00038 -0.00026 -0.00064 2.12352 A4 2.11206 -0.00002 0.00033 -0.00026 0.00007 2.11213 A5 2.10615 -0.00009 -0.00055 -0.00030 -0.00085 2.10530 A6 2.06498 0.00011 0.00022 0.00056 0.00078 2.06575 A7 1.97342 0.00000 -0.00029 0.00031 0.00002 1.97344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.893501D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2971 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.298 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0176 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0214 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9812 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 118.5994 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6953 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 121.7053 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.0121 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.6735 -DE/DX = -0.0001 ! ! A6 A(3,2,4) 118.3144 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 113.0688 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060201 0.000000 -0.027988 2 7 0 0.009381 0.000000 1.268124 3 1 0 0.860344 0.000000 1.826197 4 1 0 -0.888883 0.000000 1.754385 5 8 0 -1.054245 0.000000 -0.693513 6 1 0 -0.921490 0.000000 -1.665669 7 1 0 1.025872 0.000000 -0.529613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.297108 0.000000 3 H 2.019464 1.017636 0.000000 4 H 2.019310 1.021435 1.750701 0.000000 5 O 1.298041 2.231439 3.164584 2.453477 0.000000 6 H 1.909375 3.077931 3.920212 3.420209 0.981178 7 H 1.088185 2.065214 2.361618 2.980425 2.086564 6 7 6 H 0.000000 7 H 2.254516 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.431855 0.000000 2 7 0 1.108136 -0.242329 0.000000 3 1 0 2.009377 0.230269 0.000000 4 1 0 1.096681 -1.263699 0.000000 5 8 0 -1.123179 -0.218822 0.000000 6 1 0 -1.908359 0.369568 0.000000 7 1 0 0.030779 1.519605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1024983 10.9038731 9.3187484 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.88093 -15.87277 -11.65277 -1.71041 -1.50741 Alpha occ. eigenvalues -- -1.15079 -1.06270 -0.97974 -0.92358 -0.86972 Alpha occ. eigenvalues -- -0.81835 -0.70982 Alpha virt. eigenvalues -- -0.09360 -0.01546 0.01880 0.04914 0.09195 Alpha virt. eigenvalues -- 0.20381 0.27948 0.49386 0.50414 0.55818 Alpha virt. eigenvalues -- 0.58600 0.69707 0.72584 0.78133 0.85846 Alpha virt. eigenvalues -- 0.91702 0.92351 0.96792 0.98496 1.19198 Alpha virt. eigenvalues -- 1.23675 1.32134 1.36520 1.41444 1.48887 Alpha virt. eigenvalues -- 1.70401 1.79535 1.83676 1.92642 2.10133 Alpha virt. eigenvalues -- 2.33258 2.35817 2.42549 2.54896 2.58703 Alpha virt. eigenvalues -- 2.75604 2.90660 3.08012 3.87133 4.00094 Alpha virt. eigenvalues -- 4.27243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296289 0.444853 -0.018301 -0.017919 0.383251 -0.014267 2 N 0.444853 6.829477 0.309514 0.302858 -0.070310 0.003405 3 H -0.018301 0.309514 0.233289 -0.005823 0.001244 -0.000058 4 H -0.017919 0.302858 -0.005823 0.231793 0.001658 -0.000059 5 O 0.383251 -0.070310 0.001244 0.001658 8.049939 0.254314 6 H -0.014267 0.003405 -0.000058 -0.000059 0.254314 0.219409 7 H 0.382249 -0.041177 -0.000092 0.001676 -0.027566 -0.003015 7 1 C 0.382249 2 N -0.041177 3 H -0.000092 4 H 0.001676 5 O -0.027566 6 H -0.003015 7 H 0.366935 Mulliken charges: 1 1 C 0.543845 2 N -0.778620 3 H 0.480228 4 H 0.485816 5 O -0.592530 6 H 0.540271 7 H 0.320990 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.864835 2 N 0.187424 5 O -0.052259 Electronic spatial extent (au): = 144.6886 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1033 Y= 2.1815 Z= 0.0000 Tot= 2.4447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4060 YY= -11.2276 ZZ= -17.6861 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7005 YY= -0.1210 ZZ= -6.5795 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5476 YYY= -0.0224 ZZZ= 0.0000 XYY= 2.4543 XXY= 3.9221 XXZ= 0.0000 XZZ= -1.4358 YZZ= 0.3418 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.7609 YYYY= -21.0726 ZZZZ= -14.2794 XXXY= -3.3601 XXXZ= 0.0000 YYYX= -2.7635 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.1013 XXZZ= -22.6759 YYZZ= -8.1116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7727 N-N= 7.860708352613D+01 E-N=-5.480917015183D+02 KE= 1.686274125030D+02 Symmetry A' KE= 1.612547508945D+02 Symmetry A" KE= 7.372661608486D+00 B after Tr= -0.012364 0.000000 -0.004633 Rot= 0.999959 0.000000 0.009063 0.000000 Ang= 1.04 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.29710816 B2=1.01763645 B3=1.02143467 B4=1.29804147 B5=0.9811779 B6=1.08818547 A1=121.0120649 A2=120.67354846 A3=118.59944572 A4=113.06877334 A5=119.69527492 D1=180. D2=180. D3=180. D4=0. 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\14 -Jan-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\O-protonated formamide\\1,1\C,0.0569565553,0.,-0.0337687537\N,0.0061372839,0.,1.262 3435064\H,0.8571002438,0.,1.8204169675\H,-0.8921271426,0.,1.7486045451 \O,-1.0574889,0.,-0.6992933384\H,-0.9247344292,0.,-1.6714488385\H,1.02 26277226,0.,-0.5353929312\\Version=EM64L-G09RevD.01\State=1-A'\HF=-169 .2640719\MP2=-169.7210396\RMSD=1.956e-09\RMSF=1.539e-04\Dipole=0.83603 01,0.,0.0491673\PG=CS [SG(C1H4N1O1)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 20:58:53 2018. 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-13362/200463/Gau-24870.chk" ---------------------- O-protonated formamide ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0602005461,0.,-0.0279884389 N,0,0.0093812748,0.,1.2681238212 H,0,0.8603442347,0.,1.8261972823 H,0,-0.8888831518,0.,1.7543848599 O,0,-1.0542449091,0.,-0.6935130236 H,0,-0.9214904383,0.,-1.6656685237 H,0,1.0258717134,0.,-0.5296126164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2971 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.298 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0176 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0214 calculate D2E/DX2 analytically ! ! R6 R(5,6) 0.9812 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.5994 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6953 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 121.7053 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0121 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.6735 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 118.3144 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0688 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,6) 0.0 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 0.060201 0.000000 -0.027988 2 7 0 0.009381 0.000000 1.268124 3 1 0 0.860344 0.000000 1.826197 4 1 0 -0.888883 0.000000 1.754385 5 8 0 -1.054245 0.000000 -0.693513 6 1 0 -0.921490 0.000000 -1.665669 7 1 0 1.025872 0.000000 -0.529613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.297108 0.000000 3 H 2.019464 1.017636 0.000000 4 H 2.019310 1.021435 1.750701 0.000000 5 O 1.298041 2.231439 3.164584 2.453477 0.000000 6 H 1.909375 3.077931 3.920212 3.420209 0.981178 7 H 1.088185 2.065214 2.361618 2.980425 2.086564 6 7 6 H 0.000000 7 H 2.254516 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH4NO)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.431855 0.000000 2 7 0 1.108136 -0.242329 0.000000 3 1 0 2.009377 0.230269 0.000000 4 1 0 1.096681 -1.263699 0.000000 5 8 0 -1.123179 -0.218822 0.000000 6 1 0 -1.908359 0.369568 0.000000 7 1 0 0.030779 1.519605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1024983 10.9038731 9.3187484 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.6070835261 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 53 RedAO= T EigKep= 7.53D-03 NBF= 41 12 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/200463/Gau-24870.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1896718. 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) = -169.264071873 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0038 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 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Disk-based method using ON**2 memory for 9 occupieds at a time. Permanent disk used for amplitudes= 296184 words. Estimated scratch disk usage= 2981891 words. Actual scratch disk usage= 2981891 words. JobTyp=1 Pass 1: I= 4 to 12 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 = 0.1726960355D-01 E2= -0.5895112861D-01 alpha-beta T2 = 0.1001171845D+00 E2= -0.3390654859D+00 beta-beta T2 = 0.1726960355D-01 E2= -0.5895112861D-01 ANorm= 0.1065202512D+01 E2 = -0.4569677431D+00 EUMP2 = -0.16972103961658D+03 G2DrvN: will do 8 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=1111111 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=1878124. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 2.05D-15 4.17D-09 XBig12= 6.14D+00 1.81D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.05D-15 4.17D-09 XBig12= 1.15D-01 9.66D-02. 21 vectors produced by pass 2 Test12= 2.05D-15 4.17D-09 XBig12= 1.58D-03 8.64D-03. 21 vectors produced by pass 3 Test12= 2.05D-15 4.17D-09 XBig12= 5.89D-06 5.46D-04. 21 vectors produced by pass 4 Test12= 2.05D-15 4.17D-09 XBig12= 1.89D-08 3.29D-05. 21 vectors produced by pass 5 Test12= 2.05D-15 4.17D-09 XBig12= 7.42D-11 3.48D-06. 12 vectors produced by pass 6 Test12= 2.05D-15 4.17D-09 XBig12= 3.23D-13 1.72D-07. 2 vectors produced by pass 7 Test12= 2.05D-15 4.17D-09 XBig12= 8.90D-16 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 140 with 24 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 = 484128 In DefCFB: NBatch= 1 ICI= 12 ICA= 41 LFMax= 21 Large arrays: LIAPS= 5528112 LIARS= 2737980 words. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 33346496 LASXX= 734307 LTotXX= 734307 LenRXX= 734307 LTotAB= 777294 MaxLAS= 910116 LenRXY= 910116 NonZer= 1468614 LenScr= 2936832 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4581255 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1726960355D-01 E2= -0.5895112861D-01 alpha-beta T2 = 0.1001171845D+00 E2= -0.3390654859D+00 beta-beta T2 = 0.1726960355D-01 E2= -0.5895112861D-01 ANorm= 0.1506423839D+01 E2 = -0.4569677431D+00 EUMP2 = -0.16972103961658D+03 IDoAtm=1111111 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=8.91D-03 Max=1.64D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.13D-04 Max=6.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.99D-04 Max=2.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.30D-05 Max=3.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.15D-06 Max=2.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=6.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.83D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.88D-08 Max=3.83D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.52D-09 Max=5.93D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-09 Max=6.60D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-10 Max=5.78D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.11D-11 Max=1.19D-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 8 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= 2869192. DD1Dir will call FoFMem 1 times, MxPair= 156 NAB= 78 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.88093 -15.87277 -11.65277 -1.71041 -1.50741 Alpha occ. eigenvalues -- -1.15079 -1.06270 -0.97974 -0.92358 -0.86972 Alpha occ. eigenvalues -- -0.81835 -0.70982 Alpha virt. eigenvalues -- -0.09360 -0.01546 0.01880 0.04914 0.09195 Alpha virt. eigenvalues -- 0.20381 0.27948 0.49386 0.50414 0.55818 Alpha virt. eigenvalues -- 0.58600 0.69707 0.72584 0.78133 0.85846 Alpha virt. eigenvalues -- 0.91702 0.92351 0.96792 0.98496 1.19198 Alpha virt. eigenvalues -- 1.23675 1.32134 1.36520 1.41444 1.48887 Alpha virt. eigenvalues -- 1.70401 1.79535 1.83676 1.92642 2.10133 Alpha virt. eigenvalues -- 2.33258 2.35817 2.42549 2.54896 2.58703 Alpha virt. eigenvalues -- 2.75604 2.90660 3.08012 3.87133 4.00094 Alpha virt. eigenvalues -- 4.27243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296289 0.444853 -0.018301 -0.017919 0.383251 -0.014267 2 N 0.444853 6.829477 0.309514 0.302858 -0.070310 0.003405 3 H -0.018301 0.309514 0.233289 -0.005823 0.001244 -0.000058 4 H -0.017919 0.302858 -0.005823 0.231793 0.001658 -0.000059 5 O 0.383251 -0.070310 0.001244 0.001658 8.049939 0.254314 6 H -0.014267 0.003405 -0.000058 -0.000059 0.254314 0.219409 7 H 0.382249 -0.041177 -0.000092 0.001676 -0.027566 -0.003015 7 1 C 0.382249 2 N -0.041177 3 H -0.000092 4 H 0.001676 5 O -0.027566 6 H -0.003015 7 H 0.366935 Mulliken charges: 1 1 C 0.543845 2 N -0.778620 3 H 0.480228 4 H 0.485816 5 O -0.592530 6 H 0.540271 7 H 0.320990 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.864835 2 N 0.187424 5 O -0.052259 APT charges: 1 1 C 0.975744 2 N -0.607559 3 H 0.361538 4 H 0.349248 5 O -0.662409 6 H 0.455496 7 H 0.127942 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.103686 2 N 0.103227 5 O -0.206913 Electronic spatial extent (au): = 144.6886 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1033 Y= 2.1815 Z= 0.0000 Tot= 2.4447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4060 YY= -11.2276 ZZ= -17.6861 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7005 YY= -0.1210 ZZ= -6.5795 XY= -3.3849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5476 YYY= -0.0224 ZZZ= 0.0000 XYY= 2.4543 XXY= 3.9221 XXZ= 0.0000 XZZ= -1.4358 YZZ= 0.3418 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.7609 YYYY= -21.0726 ZZZZ= -14.2794 XXXY= -3.3601 XXXZ= 0.0000 YYYX= -2.7635 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.1013 XXZZ= -22.6759 YYZZ= -8.1116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7727 N-N= 7.860708352613D+01 E-N=-5.480917015408D+02 KE= 1.686274125143D+02 Symmetry A' KE= 1.612547509116D+02 Symmetry A" KE= 7.372661602665D+00 Exact polarizability: 28.975 -2.358 18.258 0.000 0.000 8.911 Approx polarizability: 21.396 -1.526 15.458 0.000 0.000 8.794 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 --- -13.3302 -0.0007 0.0012 0.0018 9.7044 17.4257 Low frequencies --- 553.2099 561.4983 736.6683 Diagonal vibrational polarizability: 8.8132462 2.2636839 26.4837458 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 -- 553.2099 561.4982 736.6682 Red. masses -- 2.3935 1.1421 1.1062 Frc consts -- 0.4316 0.2121 0.3537 IR Inten -- 19.0908 85.2004 305.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.06 2 7 0.16 0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.07 3 1 -0.06 0.46 0.00 0.00 0.00 -0.39 0.00 0.00 -0.89 4 1 0.68 0.03 0.00 0.00 0.00 0.23 0.00 0.00 -0.19 5 8 -0.18 0.08 0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 6 1 0.06 0.40 0.00 0.00 0.00 0.88 0.00 0.00 -0.41 7 1 0.05 -0.21 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 4 5 6 A" A" A' Frequencies -- 789.2221 1088.0071 1096.3156 Red. masses -- 1.4579 1.2950 1.5194 Frc consts -- 0.5350 0.9032 1.0759 IR Inten -- 90.0036 7.3778 22.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.16 0.02 0.00 0.00 2 7 0.00 0.00 -0.13 0.00 0.00 -0.02 0.12 0.08 0.00 3 1 0.00 0.00 -0.11 0.00 0.00 0.13 0.46 -0.55 0.00 4 1 0.00 0.00 0.94 0.00 0.00 -0.29 -0.56 0.08 0.00 5 8 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.11 -0.05 0.00 6 1 0.00 0.00 -0.24 0.00 0.00 0.08 0.11 0.26 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.93 -0.23 0.01 0.00 7 8 9 A' A' A' Frequencies -- 1226.9964 1384.8775 1466.0791 Red. masses -- 1.2899 1.4692 2.0662 Frc consts -- 1.1441 1.6602 2.6167 IR Inten -- 73.6177 169.2014 74.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.07 0.08 0.00 0.02 0.24 0.00 2 7 -0.10 0.04 0.00 -0.04 0.03 0.00 0.05 -0.14 0.00 3 1 -0.14 0.11 0.00 -0.06 0.07 0.00 -0.02 0.00 0.00 4 1 -0.11 0.04 0.00 0.03 0.03 0.00 0.60 -0.16 0.00 5 8 0.07 -0.04 0.00 -0.09 -0.11 0.00 -0.07 -0.08 0.00 6 1 0.63 0.71 0.00 0.12 0.19 0.00 0.19 0.29 0.00 7 1 -0.19 -0.07 0.00 0.95 0.08 0.00 -0.57 0.30 0.00 10 11 12 A' A' A' Frequencies -- 1639.1052 1826.9953 3269.4046 Red. masses -- 1.2564 3.7486 1.1022 Frc consts -- 1.9888 7.3721 6.9416 IR Inten -- 21.5545 292.5050 5.3253 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.00 0.39 -0.08 0.00 0.00 0.09 0.00 2 7 0.04 -0.04 0.00 -0.23 0.12 0.00 0.00 -0.01 0.00 3 1 -0.33 0.66 0.00 0.02 -0.40 0.00 0.02 0.02 0.00 4 1 -0.61 -0.04 0.00 0.50 0.13 0.00 0.01 -0.01 0.00 5 8 -0.05 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.05 0.00 -0.24 -0.22 0.00 -0.01 0.01 0.00 7 1 -0.22 0.03 0.00 -0.47 -0.10 0.00 -0.02 -1.00 0.00 13 14 15 A' A' A' Frequencies -- 3538.5857 3666.6540 3686.1508 Red. masses -- 1.0521 1.1059 1.0692 Frc consts -- 7.7620 8.7603 8.5596 IR Inten -- 260.0773 243.1789 315.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.04 -0.04 0.00 -0.05 -0.07 0.00 -0.01 0.00 0.00 3 1 -0.49 -0.26 0.00 0.73 0.39 0.00 0.08 0.05 0.00 4 1 0.01 0.82 0.00 0.00 0.55 0.00 0.00 0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 6 1 -0.04 0.03 0.00 0.07 -0.05 0.00 -0.80 0.59 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 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 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 46.02929 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 28.153992 165.513775 193.667767 X 0.999293 0.037606 0.000000 Y -0.037606 0.999293 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.07643 0.52330 0.44723 Rotational constants (GHZ): 64.10250 10.90387 9.31875 Zero-point vibrational energy 158683.3 (Joules/Mol) 37.92621 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 795.94 807.87 1059.90 1135.51 1565.40 (Kelvin) 1577.35 1765.37 1992.53 2109.36 2358.30 2628.64 4703.94 5091.23 5275.49 5303.54 Zero-point correction= 0.060439 (Hartree/Particle) Thermal correction to Energy= 0.063906 Thermal correction to Enthalpy= 0.064850 Thermal correction to Gibbs Free Energy= 0.036066 Sum of electronic and zero-point Energies= -169.660600 Sum of electronic and thermal Energies= -169.657133 Sum of electronic and thermal Enthalpies= -169.656189 Sum of electronic and thermal Free Energies= -169.684973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.102 10.664 60.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.405 Rotational 0.889 2.981 21.428 Vibrational 38.324 4.702 1.748 Vibration 1 0.909 1.133 0.538 Vibration 2 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.257460D-16 -16.589291 -38.198254 Total V=0 0.162473D+12 11.210781 25.813776 Vib (Bot) 0.195048D-27 -27.709860 -63.804310 Vib (Bot) 1 0.282802D+00 -0.548518 -1.263010 Vib (Bot) 2 0.276395D+00 -0.558469 -1.285922 Vib (V=0) 0.123087D+01 0.090212 0.207721 Vib (V=0) 1 0.107444D+01 0.031181 0.071796 Vib (V=0) 2 0.107131D+01 0.029915 0.068882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122746D+08 7.089007 16.323041 Rotational 0.107538D+05 4.031562 9.283015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126018 0.000000000 0.000586620 2 7 0.000073810 0.000000000 -0.000273995 3 1 0.000012519 0.000000000 -0.000067383 4 1 -0.000085141 0.000000000 -0.000067983 5 8 -0.000099653 0.000000000 -0.000142257 6 1 -0.000004278 0.000000000 0.000049883 7 1 -0.000023275 0.000000000 -0.000084884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586620 RMS 0.000153919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000409094 RMS 0.000109176 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70343 R2 0.05982 0.61402 R3 0.00350 0.00583 0.37408 R4 0.00275 -0.00680 0.00055 0.46760 R5 0.00794 -0.00711 -0.00101 -0.00118 0.45606 R6 -0.00788 -0.00062 0.00036 0.00064 0.00082 A1 0.02429 0.04817 -0.00508 0.00222 -0.00371 A2 0.00890 -0.04607 0.00517 -0.00242 0.00276 A3 -0.03319 -0.00209 -0.00009 0.00020 0.00095 A4 0.01554 0.00396 -0.00079 0.00143 -0.00780 A5 0.00763 -0.00115 0.00132 -0.00572 0.00581 A6 -0.02317 -0.00282 -0.00053 0.00429 0.00199 A7 0.00521 0.06713 -0.00123 0.00058 0.00010 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.48743 A1 0.00404 0.17254 A2 0.00177 -0.08398 0.11768 A3 -0.00582 -0.08856 -0.03370 0.12226 A4 0.00011 0.01627 -0.01061 -0.00566 0.08779 A5 -0.00023 -0.01718 0.01407 0.00312 -0.04714 A6 0.00013 0.00092 -0.00346 0.00254 -0.04065 A7 0.01463 0.01877 -0.00932 -0.00945 0.00316 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.08619 A6 -0.03905 0.07970 A7 -0.00090 -0.00227 0.18635 D1 0.00000 0.00000 0.00000 0.02726 D2 0.00000 0.00000 0.00000 0.01305 0.02258 D3 0.00000 0.00000 0.00000 0.00204 -0.00614 D4 0.00000 0.00000 0.00000 -0.01217 0.00340 D5 0.00000 0.00000 0.00000 -0.01835 -0.01317 D6 0.00000 0.00000 0.00000 0.00739 0.00642 D3 D4 D5 D6 D3 0.01548 D4 0.00730 0.02287 D5 0.00686 0.01204 0.02482 D6 -0.00687 -0.00784 -0.00093 0.01363 ITU= 0 Eigenvalues --- 0.01454 0.02143 0.02661 0.06406 0.11654 Eigenvalues --- 0.12506 0.15189 0.17397 0.25601 0.37453 Eigenvalues --- 0.45535 0.46782 0.48809 0.60201 0.74388 Angle between quadratic step and forces= 42.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047372 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45118 -0.00041 0.00000 -0.00062 -0.00062 2.45056 R2 2.45294 0.00014 0.00000 0.00036 0.00036 2.45331 R3 2.05637 0.00002 0.00000 0.00004 0.00004 2.05641 R4 1.92305 -0.00003 0.00000 -0.00006 -0.00006 1.92300 R5 1.93023 0.00004 0.00000 0.00011 0.00011 1.93034 R6 1.85416 -0.00005 0.00000 -0.00012 -0.00012 1.85404 A1 2.06995 -0.00001 0.00000 -0.00011 -0.00011 2.06984 A2 2.08908 0.00010 0.00000 0.00082 0.00082 2.08989 A3 2.12416 -0.00008 0.00000 -0.00070 -0.00070 2.12346 A4 2.11206 -0.00002 0.00000 -0.00004 -0.00004 2.11202 A5 2.10615 -0.00009 0.00000 -0.00077 -0.00077 2.10538 A6 2.06498 0.00011 0.00000 0.00081 0.00081 2.06579 A7 1.97342 0.00000 0.00000 -0.00011 -0.00011 1.97332 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-3.032628D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2971 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.298 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0176 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0214 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9812 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 118.5994 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6953 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 121.7053 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.0121 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.6735 -DE/DX = -0.0001 ! ! A6 A(3,2,4) 118.3144 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 113.0688 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\14 -Jan-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ 6-31G(d) Freq\\O-protonated formamide\\1,1\C,0.0602005461,0.,-0.027988 4389\N,0.0093812748,0.,1.2681238212\H,0.8603442347,0.,1.8261972823\H,- 0.8888831518,0.,1.7543848599\O,-1.0542449091,0.,-0.6935130236\H,-0.921 4904383,0.,-1.6656685237\H,1.0258717134,0.,-0.5296126164\\Version=EM64 L-G09RevD.01\State=1-A'\HF=-169.2640719\MP2=-169.7210396\RMSD=2.230e-1 0\RMSF=1.539e-04\ZeroPoint=0.0604393\Thermal=0.0639062\Dipole=0.836030 1,0.,0.0491673\DipoleDeriv=0.9228977,0.,0.6966142,0.,0.4412978,0.,0.45 1459,0.,1.5630378,-0.3285063,0.,0.0579427,0.,-0.4723073,0.,-0.2404282, 0.,-1.0218642,0.3446483,0.,0.1634478,0.,0.3790303,0.,0.091679,0.,0.360 9344,0.3172252,0.,-0.1597577,0.,0.3951218,0.,-0.0794995,0.,0.3353977,- 0.7228645,0.,-0.7891919,0.,-0.334622,0.,-0.3259439,0.,-0.9297408,0.356 7157,0.,0.0669252,0.,0.4269428,0.,0.1226685,0.,0.5828297,0.1098838,0., -0.0359802,0.,0.1645366,0.,-0.0199348,0.,0.1094055\Polar=18.7857504,0. ,8.9109386,3.3068075,0.,28.4470114\PG=CS [SG(C1H4N1O1)]\NImag=0\\0.867 42465,0.,0.17715184,-0.00392856,0.,1.01486603,-0.17342445,0.,0.0473253 5,0.87952084,0.,-0.05700546,0.,0.,0.07476150,0.05376293,0.,-0.59642925 ,0.01792068,0.,1.00806649,0.00782795,0.,0.00243716,-0.35118014,0.,-0.1 7473442,0.34860404,0.,-0.00623963,0.,0.,-0.01687006,0.,0.,0.01726394,- 0.03409512,0.,-0.01536405,-0.16786353,0.,-0.18414713,0.18297179,0.,0.1 8628238,0.01481322,0.,0.00482875,-0.36402176,0.,0.14981499,-0.01155022 ,0.,0.01499781,0.36592218,0.,0.00480034,0.,0.,-0.02557442,0.,0.,-0.000 71521,0.,0.,0.01893221,0.03712421,0.,-0.01742089,0.14644209,0.,-0.1565 7228,-0.01754111,0.,0.01740098,-0.16457808,0.,0.15559938,-0.41838188,0 .,-0.12198868,0.00720659,0.,-0.03966195,0.00462974,0.,0.00498985,-0.00 553312,0.,0.00048188,0.48653667,0.,-0.05113711,0.,0.,0.00999744,0.,0., 0.00677522,0.,0.,-0.00628418,0.,0.,0.03368947,-0.17932733,0.,-0.223553 25,-0.07382336,0.,-0.06405357,0.00649283,0.,-0.00397627,-0.00411169,0. ,0.00513944,0.13750610,0.,0.74035129,-0.00130054,0.,-0.05255444,-0.007 10558,0.,-0.00239874,0.00063944,0.,-0.00138680,-0.00024198,0.,-0.00032 872,-0.05245365,0.,0.10788351,0.06004874,0.,-0.00762351,0.,0.,0.005165 24,0.,0.,0.00390213,0.,0.,-0.00089597,0.,0.,-0.01027043,0.,0.,0.012602 92,0.00551553,0.,-0.02688548,-0.00263480,0.,0.00815170,-0.00045396,0., -0.00053270,0.00078667,0.,-0.00027491,0.04581269,0.,-0.46544987,-0.050 47594,0.,0.48161900,-0.29695896,0.,0.12388042,0.00900450,0.,-0.0047035 0,0.00102919,0.,0.00038599,0.00061168,0.,-0.00160028,-0.02200434,0.,0. 00537993,0.00041357,0.,0.00144982,0.30790437,0.,-0.05994647,0.,0.,0.00 952576,0.,0.,-0.00411639,0.,0.,0.00973722,0.,0.,0.01722960,0.,0.,-0.00 288039,0.,0.,0.03045068,0.12094833,0.,-0.13521310,0.03263358,0.,-0.015 01596,0.00082770,0.,0.00033678,-0.00173845,0.,-0.00387172,-0.02713989, 0.,0.01154223,-0.00073888,0.,0.00337226,-0.12479239,0.,0.13884950\\-0. 00012602,0.,-0.00058662,-0.00007381,0.,0.00027400,-0.00001252,0.,0.000 06738,0.00008514,0.,0.00006798,0.00009965,0.,0.00014226,0.00000428,0., -0.00004988,0.00002328,0.,0.00008488\\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 20:59:08 2018.