Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200416/Gau-1329.inp" -scrdir="/scratch/webmo-13362/200416/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1330. 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. 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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 11-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; ---------------------- N-protonated formamide ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.5651 B2 1.21202 B3 1.11397 B4 1.11352 B5 1.11388 B6 1.11352 A1 118.93065 A2 118.75034 A3 109.44957 A4 111.02521 A5 109.44957 D1 -180. D2 120.85772 D3 0. D4 -120.85772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5651 estimate D2E/DX2 ! ! R2 R(1,5) 1.1135 estimate D2E/DX2 ! ! R3 R(1,6) 1.1139 estimate D2E/DX2 ! ! R4 R(1,7) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.212 estimate D2E/DX2 ! ! R6 R(2,4) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4496 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.0252 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4496 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.3887 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.0857 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.3887 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9307 estimate D2E/DX2 ! ! A8 A(1,2,4) 118.7503 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.319 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 120.8577 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -59.1423 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -120.8577 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 59.1423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.565097 3 8 0 1.060766 0.000000 2.151412 4 1 0 -0.976647 0.000000 2.100912 5 1 0 -0.538541 -0.901344 -0.370776 6 1 0 1.039721 0.000000 -0.399636 7 1 0 -0.538541 0.901344 -0.370776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.565097 0.000000 3 O 2.398708 1.212019 0.000000 4 H 2.316823 1.113973 2.038039 0.000000 5 H 1.113518 2.202283 3.119557 2.667133 0.000000 6 H 1.113880 2.222880 2.551135 3.212239 1.817736 7 H 1.113518 2.202283 3.119557 2.667133 1.802689 6 7 6 H 0.000000 7 H 1.817736 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -1.052357 -0.444189 0.000000 2 6 0 0.180069 0.520516 0.000000 3 8 0 1.295601 0.046619 0.000000 4 1 0 0.000000 1.619839 0.000000 5 1 0 -1.676271 -0.248660 0.901344 6 1 0 -0.726178 -1.509241 0.000000 7 1 0 -1.676271 -0.248660 -0.901344 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6227643 9.5374237 8.4657116 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 74.1396503173 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 9.07D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 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=1896539. 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) = -169.204109067 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0070 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 = 0.1931879592D-01 E2= -0.6133900830D-01 alpha-beta T2 = 0.1157617672D+00 E2= -0.3576394400D+00 beta-beta T2 = 0.1931879592D-01 E2= -0.6133900830D-01 ANorm= 0.1074429783D+01 E2 = -0.4803174566D+00 EUMP2 = -0.16968442652404D+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=1878271. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.38D-03 Max=9.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.85D-03 Max=4.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.23D-03 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.62D-04 Max=5.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-04 Max=6.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.75D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-06 Max=1.35D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.59D-07 Max=1.93D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.40D-08 Max=3.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.02D-09 Max=5.90D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-09 Max=7.91D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-10 Max=9.06D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.82D-11 Max=1.46D-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 -- -20.83398 -15.96023 -11.63193 -1.64977 -1.49406 Alpha occ. eigenvalues -- -1.09285 -0.97788 -0.96400 -0.92455 -0.87234 Alpha occ. eigenvalues -- -0.75762 -0.70008 Alpha virt. eigenvalues -- -0.09416 -0.07295 -0.00125 0.00139 0.03306 Alpha virt. eigenvalues -- 0.14973 0.19111 0.50469 0.55749 0.58959 Alpha virt. eigenvalues -- 0.66519 0.67610 0.70739 0.80221 0.80530 Alpha virt. eigenvalues -- 0.80642 0.82649 0.87415 0.94802 1.06111 Alpha virt. eigenvalues -- 1.12385 1.32515 1.38648 1.45979 1.55227 Alpha virt. eigenvalues -- 1.66996 1.77611 1.82767 1.87559 2.09867 Alpha virt. eigenvalues -- 2.11723 2.18651 2.27840 2.39102 2.60045 Alpha virt. eigenvalues -- 2.65257 2.88585 3.05992 3.84126 3.94778 Alpha virt. eigenvalues -- 4.27412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.155718 0.094689 -0.069643 -0.054057 0.275171 0.269076 2 C 0.094689 4.505410 0.589523 0.375730 -0.008698 -0.008129 3 O -0.069643 0.589523 7.831604 -0.032848 0.000551 0.006039 4 H -0.054057 0.375730 -0.032848 0.396951 0.001356 0.001220 5 H 0.275171 -0.008698 0.000551 0.001356 0.250008 -0.005309 6 H 0.269076 -0.008129 0.006039 0.001220 -0.005309 0.230612 7 H 0.275171 -0.008698 0.000551 0.001356 -0.007897 -0.005309 7 1 N 0.275171 2 C -0.008698 3 O 0.000551 4 H 0.001356 5 H -0.007897 6 H -0.005309 7 H 0.250008 Mulliken charges: 1 1 N -0.946124 2 C 0.460174 3 O -0.325777 4 H 0.310292 5 H 0.494819 6 H 0.511799 7 H 0.494819 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.555312 2 C 0.770465 3 O -0.325777 Electronic spatial extent (au): = 159.5524 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4961 Y= -0.4241 Z= 0.0000 Tot= 6.5099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4043 YY= -10.5952 ZZ= -13.9399 XY= 2.3186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5755 YY= 1.3847 ZZ= -1.9601 XY= 2.3186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2619 YYY= -2.7619 ZZZ= 0.0000 XYY= -2.5532 XXY= -2.8765 XXZ= 0.0000 XZZ= -5.3878 YZZ= -0.9034 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.8903 YYYY= -23.3152 ZZZZ= -14.2800 XXXY= -10.3875 XXXZ= 0.0000 YYYX= -7.8620 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.2772 XXZZ= -12.9814 YYZZ= -10.3452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.1615 N-N= 7.413965031730D+01 E-N=-5.389891578355D+02 KE= 1.680201944840D+02 Symmetry A' KE= 1.618315999713D+02 Symmetry A" KE= 6.188594512741D+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 7 -0.013568070 0.000000000 -0.032648043 2 6 0.031772273 0.000000000 0.031257363 3 8 -0.024051281 0.000000000 -0.023661474 4 1 0.002446972 0.000000000 -0.020622858 5 1 0.025104479 0.042040232 0.012455994 6 1 -0.046808851 0.000000000 0.020763023 7 1 0.025104479 -0.042040232 0.012455994 ------------------------------------------------------------------- Cartesian Forces: Max 0.046808851 RMS 0.024430479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051141773 RMS 0.021664690 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.07003 0.07264 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.26406 Eigenvalues --- 0.32183 0.32193 0.32230 0.32230 0.99008 RFO step: Lambda=-2.82770175D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07367815 RMS(Int)= 0.00161616 Iteration 2 RMS(Cart)= 0.00170688 RMS(Int)= 0.00038584 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00038584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038584 ClnCor: largest displacement from symmetrization is 9.56D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95760 -0.01303 0.00000 -0.04456 -0.04456 2.91304 R2 2.10424 -0.05032 0.00000 -0.14353 -0.14353 1.96071 R3 2.10493 -0.05114 0.00000 -0.14603 -0.14603 1.95889 R4 2.10424 -0.05032 0.00000 -0.14353 -0.14353 1.96071 R5 2.29038 -0.03250 0.00000 -0.03191 -0.03191 2.25847 R6 2.10510 -0.01206 0.00000 -0.03446 -0.03446 2.07064 A1 1.91026 0.00680 0.00000 0.03803 0.03761 1.94787 A2 1.93776 -0.00669 0.00000 -0.03951 -0.03916 1.89859 A3 1.91026 0.00680 0.00000 0.03803 0.03761 1.94787 A4 1.90919 -0.00121 0.00000 -0.01031 -0.00999 1.89921 A5 1.88645 -0.00443 0.00000 -0.01537 -0.01646 1.86999 A6 1.90919 -0.00121 0.00000 -0.01031 -0.00999 1.89921 A7 2.07573 -0.00199 0.00000 -0.00803 -0.00803 2.06770 A8 2.07258 -0.01680 0.00000 -0.09048 -0.09048 1.98210 A9 2.13487 0.01879 0.00000 0.09851 0.09851 2.23338 D1 2.10937 -0.00133 0.00000 -0.01315 -0.01371 2.09566 D2 -1.03223 -0.00133 0.00000 -0.01315 -0.01371 -1.04594 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 -2.10937 0.00133 0.00000 0.01315 0.01371 -2.09566 D6 1.03223 0.00133 0.00000 0.01315 0.01371 1.04594 Item Value Threshold Converged? Maximum Force 0.051142 0.000450 NO RMS Force 0.021665 0.000300 NO Maximum Displacement 0.154901 0.001800 NO RMS Displacement 0.073796 0.001200 NO Predicted change in Energy=-1.541925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.016144 0.000000 0.020583 2 6 0 0.017480 0.000000 1.561733 3 8 0 1.080254 0.000000 2.108409 4 1 0 -0.977078 0.000000 2.021618 5 1 0 -0.507752 -0.834822 -0.350812 6 1 0 0.957751 0.000000 -0.334485 7 1 0 -0.507752 0.834822 -0.350812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.541517 0.000000 3 O 2.358200 1.195133 0.000000 4 H 2.219806 1.095738 2.059162 0.000000 5 H 1.037565 2.151889 3.044087 2.558441 0.000000 6 H 1.036602 2.116542 2.445964 3.048735 1.686681 7 H 1.037565 2.151889 3.044087 2.558441 1.669645 6 7 6 H 0.000000 7 H 1.686681 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.834480 -0.748210 0.000000 2 6 0 0.000000 0.547906 0.000000 3 8 0 1.191762 0.458210 0.000000 4 1 0 -0.607316 1.459942 0.000000 5 1 0 -1.447725 -0.807746 0.834822 6 1 0 -0.189974 -1.560093 0.000000 7 1 0 -1.447725 -0.807746 -0.834822 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7970849 9.9327932 8.7946313 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 76.0684054566 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 8.35D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/200416/Gau-1330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985535 0.000000 0.000000 -0.169474 Ang= -19.51 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=1896640. 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) = -169.230531304 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0044 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 = 0.1845587412D-01 E2= -0.6023716501D-01 alpha-beta T2 = 0.1092266216D+00 E2= -0.3497085793D+00 beta-beta T2 = 0.1845587412D-01 E2= -0.6023716501D-01 ANorm= 0.1070578521D+01 E2 = -0.4701829094D+00 EUMP2 = -0.16970071421334D+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=1878328. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.87D-03 Max=8.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.51D-03 Max=4.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-03 Max=9.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.08D-04 Max=4.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.37D-05 Max=5.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-05 Max=1.78D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.54D-06 Max=6.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.04D-06 Max=1.05D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.82D-07 Max=1.54D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-08 Max=2.12D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=3.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.05D-10 Max=5.05D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-10 Max=6.57D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.09D-11 Max=1.13D-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 7 -0.004255161 0.000000000 -0.007096932 2 6 0.008967450 0.000000000 0.013533780 3 8 -0.005382836 0.000000000 -0.005658698 4 1 -0.001495327 0.000000000 -0.004031813 5 1 0.002353458 0.002617729 0.000870089 6 1 -0.002541042 0.000000000 0.001513483 7 1 0.002353458 -0.002617729 0.000870089 ------------------------------------------------------------------- Cartesian Forces: Max 0.013533780 RMS 0.004611490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007375090 RMS 0.002651668 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-02 DEPred=-1.54D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0130D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06859 0.07124 0.15547 Eigenvalues --- 0.16000 0.16000 0.16052 0.21984 0.26545 Eigenvalues --- 0.32160 0.32194 0.32230 0.33509 0.97641 RFO step: Lambda=-2.81746746D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07854. Iteration 1 RMS(Cart)= 0.00799676 RMS(Int)= 0.00009791 Iteration 2 RMS(Cart)= 0.00009266 RMS(Int)= 0.00004584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004584 ClnCor: largest displacement from symmetrization is 4.31D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91304 0.00389 -0.00350 0.02024 0.01674 2.92978 R2 1.96071 -0.00353 -0.01127 0.00155 -0.00973 1.95099 R3 1.95889 -0.00291 -0.01147 0.00387 -0.00760 1.95129 R4 1.96071 -0.00353 -0.01127 0.00155 -0.00973 1.95099 R5 2.25847 -0.00738 -0.00251 -0.00556 -0.00807 2.25041 R6 2.07064 -0.00033 -0.00271 0.00209 -0.00062 2.07003 A1 1.94787 0.00075 0.00295 0.00202 0.00491 1.95278 A2 1.89859 -0.00125 -0.00308 -0.00648 -0.00953 1.88907 A3 1.94787 0.00075 0.00295 0.00202 0.00491 1.95278 A4 1.89921 -0.00016 -0.00078 -0.00243 -0.00318 1.89602 A5 1.86999 0.00006 -0.00129 0.00725 0.00582 1.87581 A6 1.89921 -0.00016 -0.00078 -0.00243 -0.00318 1.89602 A7 2.06770 -0.00091 -0.00063 -0.00362 -0.00425 2.06345 A8 1.98210 -0.00398 -0.00711 -0.01704 -0.02415 1.95795 A9 2.23338 0.00489 0.00774 0.02067 0.02840 2.26179 D1 2.09566 -0.00055 -0.00108 -0.00600 -0.00714 2.08852 D2 -1.04594 -0.00055 -0.00108 -0.00600 -0.00714 -1.05307 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 -2.09566 0.00055 0.00108 0.00600 0.00714 -2.08852 D6 1.04594 0.00055 0.00108 0.00600 0.00714 1.05307 Item Value Threshold Converged? Maximum Force 0.007375 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.018895 0.001800 NO RMS Displacement 0.008000 0.001200 NO Predicted change in Energy=-2.711825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020661 0.000000 0.020663 2 6 0 0.021736 0.000000 1.570458 3 8 0 1.085996 0.000000 2.104789 4 1 0 -0.980910 0.000000 2.011619 5 1 0 -0.505130 -0.832462 -0.351071 6 1 0 0.950858 0.000000 -0.329155 7 1 0 -0.505130 0.832462 -0.351071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.550374 0.000000 3 O 2.359718 1.190864 0.000000 4 H 2.210426 1.095410 2.069005 0.000000 5 H 1.032419 2.159365 3.042355 2.549836 0.000000 6 H 1.032580 2.114662 2.437692 3.034955 1.677311 7 H 1.032419 2.159365 3.042355 2.549836 1.664923 6 7 6 H 0.000000 7 H 1.677311 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.830862 -0.755705 0.000000 2 6 0 0.000000 0.553237 0.000000 3 8 0 1.187698 0.466458 0.000000 4 1 0 -0.634738 1.446003 0.000000 5 1 0 -1.437394 -0.826533 0.832462 6 1 0 -0.176026 -1.554086 0.000000 7 1 0 -1.437394 -0.826533 -0.832462 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7631752 9.9213825 8.7823574 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 76.1069652939 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 8.24D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/200416/Gau-1330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004345 Ang= -0.50 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=1896654. 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) = -169.231463806 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0042 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 = 0.1841336565D-01 E2= -0.6016776636D-01 alpha-beta T2 = 0.1088624813D+00 E2= -0.3492351879D+00 beta-beta T2 = 0.1841336565D-01 E2= -0.6016776636D-01 ANorm= 0.1070368727D+01 E2 = -0.4695707206D+00 EUMP2 = -0.16970103452708D+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=1878309. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.87D-03 Max=8.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.51D-03 Max=4.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-03 Max=9.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.10D-04 Max=4.38D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.38D-05 Max=5.51D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=1.78D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-06 Max=5.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.02D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.78D-07 Max=1.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-08 Max=2.12D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.59D-09 Max=4.09D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.94D-10 Max=5.20D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.20D-10 Max=6.28D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.05D-11 Max=1.13D-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 7 -0.000830071 0.000000000 -0.003260394 2 6 0.002800073 0.000000000 0.006592562 3 8 -0.001905420 0.000000000 -0.001856565 4 1 -0.000375220 0.000000000 -0.001216468 5 1 0.000016374 -0.000315374 -0.000127294 6 1 0.000277891 0.000000000 -0.000004548 7 1 0.000016374 0.000315374 -0.000127294 ------------------------------------------------------------------- Cartesian Forces: Max 0.006592562 RMS 0.001846859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532418 RMS 0.001043686 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.20D-04 DEPred=-2.71D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4853D-01 1.4690D-01 Trust test= 1.18D+00 RLast= 4.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06712 0.07186 0.11670 Eigenvalues --- 0.16000 0.16002 0.16113 0.21752 0.23692 Eigenvalues --- 0.32190 0.32230 0.32244 0.43420 0.93373 RFO step: Lambda=-6.81584121D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.43738. Iteration 1 RMS(Cart)= 0.00484665 RMS(Int)= 0.00003340 Iteration 2 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 ClnCor: largest displacement from symmetrization is 2.34D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92978 0.00353 0.00732 0.01426 0.02158 2.95136 R2 1.95099 0.00029 -0.00425 0.00366 -0.00059 1.95040 R3 1.95129 0.00026 -0.00332 0.00296 -0.00036 1.95093 R4 1.95099 0.00029 -0.00425 0.00366 -0.00059 1.95040 R5 2.25041 -0.00254 -0.00353 -0.00161 -0.00514 2.24527 R6 2.07003 -0.00015 -0.00027 -0.00053 -0.00080 2.06923 A1 1.95278 0.00008 0.00215 -0.00050 0.00164 1.95441 A2 1.88907 -0.00020 -0.00417 0.00033 -0.00384 1.88523 A3 1.95278 0.00008 0.00215 -0.00050 0.00164 1.95441 A4 1.89602 -0.00002 -0.00139 0.00006 -0.00133 1.89469 A5 1.87581 0.00009 0.00254 0.00056 0.00308 1.87889 A6 1.89602 -0.00002 -0.00139 0.00006 -0.00133 1.89469 A7 2.06345 -0.00033 -0.00186 -0.00097 -0.00283 2.06061 A8 1.95795 -0.00114 -0.01056 -0.00344 -0.01401 1.94394 A9 2.26179 0.00148 0.01242 0.00442 0.01684 2.27863 D1 2.08852 -0.00011 -0.00312 -0.00001 -0.00315 2.08537 D2 -1.05307 -0.00011 -0.00312 -0.00001 -0.00315 -1.05622 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 -2.08852 0.00011 0.00312 0.00001 0.00315 -2.08537 D6 1.05307 0.00011 0.00312 0.00001 0.00315 1.05622 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.017037 0.001800 NO RMS Displacement 0.004844 0.001200 NO Predicted change in Energy=-6.674354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022598 0.000000 0.018383 2 6 0 0.024236 0.000000 1.579474 3 8 0 1.088968 0.000000 2.106764 4 1 0 -0.982970 0.000000 2.009046 5 1 0 -0.505017 -0.833149 -0.353612 6 1 0 0.949157 0.000000 -0.330209 7 1 0 -0.505017 0.833149 -0.353612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.561794 0.000000 3 O 2.365780 1.188145 0.000000 4 H 2.210216 1.094987 2.074241 0.000000 5 H 1.032107 2.170499 3.047683 2.550437 0.000000 6 H 1.032388 2.121878 2.440980 3.034012 1.676099 7 H 1.032107 2.170499 3.047683 2.550437 1.666298 6 7 6 H 0.000000 7 H 1.676099 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.828418 -0.765368 0.000000 2 6 0 0.000000 0.558611 0.000000 3 8 0 1.185294 0.476355 0.000000 4 1 0 -0.652642 1.437847 0.000000 5 1 0 -1.432640 -0.842985 0.833149 6 1 0 -0.165504 -1.556803 0.000000 7 1 0 -1.432640 -0.842985 -0.833149 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5819661 9.8669817 8.7355983 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 75.9905034576 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 8.20D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/200416/Gau-1330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.004021 Ang= -0.46 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=1896654. 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) = -169.231486152 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0043 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 = 0.1842897417D-01 E2= -0.6016976835D-01 alpha-beta T2 = 0.1089311795D+00 E2= -0.3492882889D+00 beta-beta T2 = 0.1842897417D-01 E2= -0.6016976835D-01 ANorm= 0.1070415400D+01 E2 = -0.4696278256D+00 EUMP2 = -0.16970111397756D+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=1878309. 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=8.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.53D-03 Max=4.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.13D-03 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-04 Max=4.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.52D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.54D-05 Max=1.80D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.03D-06 Max=1.08D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.79D-07 Max=1.56D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-08 Max=2.38D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.74D-09 Max=4.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.12D-10 Max=5.64D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.20D-10 Max=5.95D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.06D-11 Max=1.14D-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 7 0.000346288 0.000000000 -0.001396421 2 6 -0.000030702 0.000000000 0.001364657 3 8 -0.000118794 0.000000000 0.000012756 4 1 0.000009016 0.000000000 0.000155037 5 1 -0.000235939 -0.000275452 -0.000002650 6 1 0.000266070 0.000000000 -0.000130730 7 1 -0.000235939 0.000275452 -0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396421 RMS 0.000453689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527548 RMS 0.000365641 Search for a local minimum. Step number 4 out of a maximum of 31 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 4 DE= -7.95D-05 DEPred=-6.67D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7397D-02 Trust test= 1.19D+00 RLast= 3.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06875 0.07214 0.10033 Eigenvalues --- 0.16000 0.16005 0.16205 0.21212 0.22666 Eigenvalues --- 0.32197 0.32230 0.32318 0.35957 0.94388 RFO step: Lambda=-8.91093132D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.25672. Iteration 1 RMS(Cart)= 0.00234725 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95136 0.00153 0.00554 0.00435 0.00989 2.96125 R2 1.95040 0.00033 -0.00015 0.00064 0.00048 1.95088 R3 1.95093 0.00029 -0.00009 0.00059 0.00049 1.95142 R4 1.95040 0.00033 -0.00015 0.00064 0.00048 1.95088 R5 2.24527 -0.00010 -0.00132 0.00023 -0.00109 2.24418 R6 2.06923 0.00005 -0.00021 0.00027 0.00007 2.06929 A1 1.95441 -0.00017 0.00042 -0.00140 -0.00099 1.95343 A2 1.88523 0.00013 -0.00098 0.00144 0.00045 1.88568 A3 1.95441 -0.00017 0.00042 -0.00140 -0.00099 1.95343 A4 1.89469 0.00007 -0.00034 0.00092 0.00057 1.89527 A5 1.87889 0.00008 0.00079 -0.00033 0.00046 1.87935 A6 1.89469 0.00007 -0.00034 0.00092 0.00057 1.89527 A7 2.06061 0.00000 -0.00073 0.00018 -0.00055 2.06006 A8 1.94394 0.00015 -0.00360 0.00188 -0.00171 1.94223 A9 2.27863 -0.00015 0.00432 -0.00206 0.00227 2.28089 D1 2.08537 0.00007 -0.00081 0.00122 0.00041 2.08578 D2 -1.05622 0.00007 -0.00081 0.00122 0.00041 -1.05581 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 -2.08537 -0.00007 0.00081 -0.00122 -0.00041 -2.08578 D6 1.05622 -0.00007 0.00081 -0.00122 -0.00041 1.05581 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.006015 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-7.719902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022336 0.000000 0.016332 2 6 0 0.024598 0.000000 1.582656 3 8 0 1.089087 0.000000 2.109143 4 1 0 -0.983391 0.000000 2.010478 5 1 0 -0.505359 -0.833496 -0.354813 6 1 0 0.949520 0.000000 -0.332752 7 1 0 -0.505359 0.833496 -0.354813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.567028 0.000000 3 O 2.369624 1.187570 0.000000 4 H 2.213650 1.095023 2.074825 0.000000 5 H 1.032363 2.174708 3.050909 2.553004 0.000000 6 H 1.032649 2.127033 2.445880 3.037577 1.676864 7 H 1.032363 2.174708 3.050909 2.553004 1.666991 6 7 6 H 0.000000 7 H 1.676864 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.827910 -0.769903 0.000000 2 6 0 0.000000 0.560563 0.000000 3 8 0 1.184876 0.480620 0.000000 4 1 0 -0.656337 1.437088 0.000000 5 1 0 -1.432036 -0.847952 0.833496 6 1 0 -0.163231 -1.560197 0.000000 7 1 0 -1.432036 -0.847952 -0.833496 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4912041 9.8338419 8.7075606 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 75.9102918283 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 8.21D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/200416/Gau-1330.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001400 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1896654. 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) = -169.231350023 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0043 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 = 0.1844635815D-01 E2= -0.6018305640D-01 alpha-beta T2 = 0.1090434851D+00 E2= -0.3494068220D+00 beta-beta T2 = 0.1844635815D-01 E2= -0.6018305640D-01 ANorm= 0.1070484097D+01 E2 = -0.4697729348D+00 EUMP2 = -0.16970112295802D+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=1878309. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.93D-03 Max=8.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.55D-03 Max=4.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-03 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.21D-04 Max=4.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.60D-05 Max=5.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-05 Max=1.81D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.38D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.80D-07 Max=1.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.26D-08 Max=2.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-09 Max=4.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.26D-10 Max=5.83D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.21D-10 Max=5.55D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.07D-11 Max=1.15D-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 7 0.000179875 0.000000000 -0.000381720 2 6 -0.000124424 0.000000000 0.000062297 3 8 0.000018640 0.000000000 0.000107796 4 1 0.000058037 0.000000000 0.000089501 5 1 -0.000063246 -0.000042832 0.000050395 6 1 -0.000005635 0.000000000 0.000021337 7 1 -0.000063246 0.000042832 0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381720 RMS 0.000106460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258047 RMS 0.000078949 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.98D-06 DEPred=-7.72D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4853D-01 3.1719D-02 Trust test= 1.16D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.06895 0.07214 0.09403 Eigenvalues --- 0.16000 0.16026 0.16140 0.19433 0.22033 Eigenvalues --- 0.32194 0.32230 0.32363 0.36070 0.93898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.04768634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17562 -0.17562 Iteration 1 RMS(Cart)= 0.00052488 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96125 0.00026 0.00174 -0.00007 0.00166 2.96292 R2 1.95088 0.00005 0.00009 0.00000 0.00009 1.95097 R3 1.95142 -0.00001 0.00009 -0.00018 -0.00009 1.95133 R4 1.95088 0.00005 0.00009 0.00000 0.00009 1.95097 R5 2.24418 0.00006 -0.00019 0.00013 -0.00006 2.24413 R6 2.06929 -0.00002 0.00001 -0.00008 -0.00007 2.06922 A1 1.95343 -0.00008 -0.00017 -0.00048 -0.00065 1.95278 A2 1.88568 0.00002 0.00008 0.00012 0.00020 1.88588 A3 1.95343 -0.00008 -0.00017 -0.00048 -0.00065 1.95278 A4 1.89527 0.00005 0.00010 0.00042 0.00052 1.89579 A5 1.87935 0.00005 0.00008 0.00005 0.00013 1.87948 A6 1.89527 0.00005 0.00010 0.00042 0.00052 1.89579 A7 2.06006 0.00006 -0.00010 0.00033 0.00024 2.06030 A8 1.94223 0.00008 -0.00030 0.00052 0.00022 1.94244 A9 2.28089 -0.00014 0.00040 -0.00085 -0.00045 2.28044 D1 2.08578 0.00003 0.00007 0.00031 0.00038 2.08616 D2 -1.05581 0.00003 0.00007 0.00031 0.00038 -1.05543 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 -2.08578 -0.00003 -0.00007 -0.00031 -0.00038 -2.08616 D6 1.05581 -0.00003 -0.00007 -0.00031 -0.00038 1.05543 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-3.754209D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.567 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.0324 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0326 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0324 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1876 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.9231 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 108.0416 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.9231 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 108.5907 -DE/DX = 0.0001 ! ! A5 A(5,1,7) 107.6788 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5907 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.0329 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 111.2815 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 130.6856 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 119.5063 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -60.4937 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -119.5063 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 60.4937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022336 0.000000 0.016332 2 6 0 0.024598 0.000000 1.582656 3 8 0 1.089087 0.000000 2.109143 4 1 0 -0.983391 0.000000 2.010478 5 1 0 -0.505359 -0.833496 -0.354813 6 1 0 0.949520 0.000000 -0.332752 7 1 0 -0.505359 0.833496 -0.354813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.567028 0.000000 3 O 2.369624 1.187570 0.000000 4 H 2.213650 1.095023 2.074825 0.000000 5 H 1.032363 2.174708 3.050909 2.553004 0.000000 6 H 1.032649 2.127033 2.445880 3.037577 1.676864 7 H 1.032363 2.174708 3.050909 2.553004 1.666991 6 7 6 H 0.000000 7 H 1.676864 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.827910 -0.769903 0.000000 2 6 0 0.000000 0.560563 0.000000 3 8 0 1.184876 0.480620 0.000000 4 1 0 -0.656337 1.437088 0.000000 5 1 0 -1.432036 -0.847952 0.833496 6 1 0 -0.163231 -1.560197 0.000000 7 1 0 -1.432036 -0.847952 -0.833496 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4912041 9.8338419 8.7075606 ********************************************************************** 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 -- -20.84517 -15.94039 -11.63711 -1.67691 -1.52869 Alpha occ. eigenvalues -- -1.11332 -1.01054 -0.99899 -0.93419 -0.89717 Alpha occ. eigenvalues -- -0.77978 -0.71182 Alpha virt. eigenvalues -- -0.09412 -0.04811 0.02681 0.02919 0.03447 Alpha virt. eigenvalues -- 0.13944 0.19339 0.49561 0.55152 0.57433 Alpha virt. eigenvalues -- 0.65290 0.67686 0.73457 0.77758 0.85408 Alpha virt. eigenvalues -- 0.85455 0.86072 0.88341 0.95014 1.05170 Alpha virt. eigenvalues -- 1.11085 1.33121 1.38545 1.48527 1.55162 Alpha virt. eigenvalues -- 1.67219 1.80231 1.80619 1.88276 2.08409 Alpha virt. eigenvalues -- 2.11671 2.28702 2.38763 2.43794 2.60115 Alpha virt. eigenvalues -- 2.66528 2.93003 3.08413 3.87919 3.97901 Alpha virt. eigenvalues -- 4.28490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.115019 0.096430 -0.075130 -0.067087 0.289958 0.281355 2 C 0.096430 4.461244 0.611667 0.383579 -0.007148 -0.007290 3 O -0.075130 0.611667 7.795470 -0.027334 0.000563 0.007351 4 H -0.067087 0.383579 -0.027334 0.399803 0.001287 0.001839 5 H 0.289958 -0.007148 0.000563 0.001287 0.241942 -0.005396 6 H 0.281355 -0.007290 0.007351 0.001839 -0.005396 0.233401 7 H 0.289958 -0.007148 0.000563 0.001287 -0.008318 -0.005396 7 1 N 0.289958 2 C -0.007148 3 O 0.000563 4 H 0.001287 5 H -0.008318 6 H -0.005396 7 H 0.241942 Mulliken charges: 1 1 N -0.930503 2 C 0.468666 3 O -0.313150 4 H 0.306624 5 H 0.487113 6 H 0.494136 7 H 0.487113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.537860 2 C 0.775290 3 O -0.313150 Electronic spatial extent (au): = 155.1344 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6500 Y= -2.4081 Z= 0.0000 Tot= 6.1418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8409 YY= -9.7744 ZZ= -14.1011 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6021 YY= 2.4644 ZZ= -1.8623 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4364 YYY= -5.6568 ZZZ= 0.0000 XYY= -4.5970 XXY= -5.4751 XXZ= 0.0000 XZZ= -3.8574 YZZ= -2.5151 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.8692 YYYY= -49.0070 ZZZZ= -13.8437 XXXY= -14.7515 XXXZ= 0.0000 YYYX= -21.7908 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0060 XXZZ= -11.6016 YYZZ= -11.9244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5138 N-N= 7.591029182826D+01 E-N=-5.426432609245D+02 KE= 1.685081571498D+02 Symmetry A' KE= 1.621491689622D+02 Symmetry A" KE= 6.358988187574D+00 B after Tr= 0.027168 0.000000 -0.002765 Rot= 0.999951 0.000000 0.009929 0.000000 Ang= 1.14 deg. Final structure in terms of initial Z-matrix: N C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.56702771 B2=1.18757027 B3=1.09502262 B4=1.03236342 B5=1.0326488 B6=1.03236342 A1=118.03292221 A2=111.28151373 A3=111.92309852 A4=108.04156534 A5=111.92309852 D1=180. D2=119.50628554 D3=0. D4=-119.50628554 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\11 -Jan-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\N-protonated formamide\\1,1\N,-0.0442016171,0.0000000006,0.0221991246\C,0.002733195 4,-0.0000000036,1.5885237959\O,1.0672215937,0.0000000016,2.1150098718\ H,-1.0052563858,-0.0000000112,2.0163456462\H,-0.5272245059,-0.83349565 ,-0.3489452043\H,0.9276544435,0.0000000077,-0.3268844415\H,-0.52722451 64,0.8334956473,-0.3489451995\\Version=EM64L-G09RevD.01\State=1-A'\HF= -169.23135\MP2=-169.701123\RMSD=2.031e-09\RMSF=1.065e-04\Dipole=-1.271 3465,0.,-1.8115797\PG=CS [SG(C1H2N1O1),X(H2)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:38:43 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-13362/200416/Gau-1330.chk" ---------------------- N-protonated formamide ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0223364256,0.0000000003,0.0163318131 C,0,0.0245983869,-0.0000000039,1.5826564843 O,0,1.0890867852,0.0000000013,2.1091425602 H,0,-0.9833911943,-0.0000000115,2.0104783347 H,0,-0.5053593144,-0.8334956504,-0.3548125159 H,0,0.949519635,0.0000000074,-0.332751753 H,0,-0.5053593249,0.8334956469,-0.3548125111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.567 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0324 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0326 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0324 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1876 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.9231 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.0416 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 111.9231 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.5907 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.6788 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 108.5907 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0329 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.2815 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 130.6856 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 119.5063 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -60.4937 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -119.5063 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 60.4937 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 7 0 -0.022336 0.000000 0.016332 2 6 0 0.024598 0.000000 1.582656 3 8 0 1.089087 0.000000 2.109143 4 1 0 -0.983391 0.000000 2.010478 5 1 0 -0.505359 -0.833496 -0.354813 6 1 0 0.949520 0.000000 -0.332752 7 1 0 -0.505359 0.833496 -0.354813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.567028 0.000000 3 O 2.369624 1.187570 0.000000 4 H 2.213650 1.095023 2.074825 0.000000 5 H 1.032363 2.174708 3.050909 2.553004 0.000000 6 H 1.032649 2.127033 2.445880 3.037577 1.676864 7 H 1.032363 2.174708 3.050909 2.553004 1.666991 6 7 6 H 0.000000 7 H 1.676864 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 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 7 0 -0.827910 -0.769903 0.000000 2 6 0 0.000000 0.560563 0.000000 3 8 0 1.184876 0.480620 0.000000 4 1 0 -0.656337 1.437088 0.000000 5 1 0 -1.432036 -0.847952 0.833496 6 1 0 -0.163231 -1.560197 0.000000 7 1 0 -1.432036 -0.847952 -0.833496 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4912041 9.8338419 8.7075606 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 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 75.9102918283 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 8.21D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/200416/Gau-1330.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=1896654. 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) = -169.231350023 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0043 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= 2841349 words. Actual scratch disk usage= 2841349 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 = 0.1844635813D-01 E2= -0.6018305638D-01 alpha-beta T2 = 0.1090434850D+00 E2= -0.3494068218D+00 beta-beta T2 = 0.1844635813D-01 E2= -0.6018305638D-01 ANorm= 0.1070484097D+01 E2 = -0.4697729345D+00 EUMP2 = -0.16970112295780D+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=1877968. 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= 6.16D+00 1.65D+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= 5.15D-01 2.33D-01. 21 vectors produced by pass 2 Test12= 2.05D-15 4.17D-09 XBig12= 2.41D-02 4.66D-02. 21 vectors produced by pass 3 Test12= 2.05D-15 4.17D-09 XBig12= 3.04D-04 4.77D-03. 21 vectors produced by pass 4 Test12= 2.05D-15 4.17D-09 XBig12= 2.02D-06 3.46D-04. 21 vectors produced by pass 5 Test12= 2.05D-15 4.17D-09 XBig12= 7.18D-09 1.72D-05. 10 vectors produced by pass 6 Test12= 2.05D-15 4.17D-09 XBig12= 2.81D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.05D-15 4.17D-09 XBig12= 1.03D-13 8.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 139 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= 4 MOrb= 12 LenV= 33346660 LASXX= 734307 LTotXX= 734307 LenRXX= 1511601 LTotAB= 777294 MaxLAS= 896124 LenRXY= 0 NonZer= 2245908 LenScr= 4039680 LnRSAI= 896124 LnScr1= 2015232 LExtra= 0 Total= 8462637 MaxDsk= -1 SrtSym= T 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 = 0.1844635813D-01 E2= -0.6018305638D-01 alpha-beta T2 = 0.1090434850D+00 E2= -0.3494068218D+00 beta-beta T2 = 0.1844635813D-01 E2= -0.6018305638D-01 ANorm= 0.1513893128D+01 E2 = -0.4697729345D+00 EUMP2 = -0.16970112295780D+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=8.93D-03 Max=8.61D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.55D-03 Max=4.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.14D-03 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.21D-04 Max=4.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.60D-05 Max=5.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-05 Max=1.81D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.38D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.80D-07 Max=1.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.26D-08 Max=2.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.85D-09 Max=4.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.26D-10 Max=5.83D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.21D-10 Max=5.55D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.07D-11 Max=1.15D-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 -- -20.84517 -15.94039 -11.63711 -1.67691 -1.52869 Alpha occ. eigenvalues -- -1.11332 -1.01054 -0.99899 -0.93419 -0.89717 Alpha occ. eigenvalues -- -0.77978 -0.71182 Alpha virt. eigenvalues -- -0.09412 -0.04811 0.02681 0.02919 0.03447 Alpha virt. eigenvalues -- 0.13944 0.19339 0.49561 0.55152 0.57433 Alpha virt. eigenvalues -- 0.65290 0.67686 0.73457 0.77758 0.85408 Alpha virt. eigenvalues -- 0.85455 0.86072 0.88341 0.95014 1.05170 Alpha virt. eigenvalues -- 1.11085 1.33121 1.38545 1.48527 1.55162 Alpha virt. eigenvalues -- 1.67219 1.80231 1.80619 1.88276 2.08409 Alpha virt. eigenvalues -- 2.11671 2.28702 2.38763 2.43794 2.60115 Alpha virt. eigenvalues -- 2.66528 2.93003 3.08413 3.87919 3.97901 Alpha virt. eigenvalues -- 4.28490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.115019 0.096430 -0.075130 -0.067087 0.289958 0.281355 2 C 0.096430 4.461244 0.611667 0.383579 -0.007148 -0.007290 3 O -0.075130 0.611667 7.795470 -0.027334 0.000563 0.007351 4 H -0.067087 0.383579 -0.027334 0.399803 0.001287 0.001839 5 H 0.289958 -0.007148 0.000563 0.001287 0.241942 -0.005396 6 H 0.281355 -0.007290 0.007351 0.001839 -0.005396 0.233401 7 H 0.289958 -0.007148 0.000563 0.001287 -0.008318 -0.005396 7 1 N 0.289958 2 C -0.007148 3 O 0.000563 4 H 0.001287 5 H -0.008318 6 H -0.005396 7 H 0.241942 Mulliken charges: 1 1 N -0.930503 2 C 0.468666 3 O -0.313150 4 H 0.306624 5 H 0.487113 6 H 0.494136 7 H 0.487113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.537860 2 C 0.775290 3 O -0.313150 APT charges: 1 1 N -0.539174 2 C 0.928396 3 O -0.366728 4 H 0.081847 5 H 0.300827 6 H 0.294004 7 H 0.300827 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.356484 2 C 1.010244 3 O -0.366728 Electronic spatial extent (au): = 155.1344 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6500 Y= -2.4081 Z= 0.0000 Tot= 6.1418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8409 YY= -9.7744 ZZ= -14.1011 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6021 YY= 2.4644 ZZ= -1.8623 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4364 YYY= -5.6568 ZZZ= 0.0000 XYY= -4.5970 XXY= -5.4751 XXZ= 0.0000 XZZ= -3.8574 YZZ= -2.5151 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.8692 YYYY= -49.0070 ZZZZ= -13.8437 XXXY= -14.7515 XXXZ= 0.0000 YYYX= -21.7908 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0060 XXZZ= -11.6016 YYZZ= -11.9244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5138 N-N= 7.591029182826D+01 E-N=-5.426432608781D+02 KE= 1.685081571243D+02 Symmetry A' KE= 1.621491689387D+02 Symmetry A" KE= 6.358988185552D+00 Exact polarizability: 23.078 1.948 19.416 0.000 0.000 12.722 Approx polarizability: 22.035 0.424 14.762 0.000 0.000 12.082 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 --- -17.3296 -10.6611 -8.0289 -0.0015 -0.0010 -0.0001 Low frequencies --- 124.4859 483.3516 702.2557 Diagonal vibrational polarizability: 5.2821056 8.1474093 3.9929339 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 -- 124.4630 483.3516 702.2557 Red. masses -- 1.1938 3.4101 3.1703 Frc consts -- 0.0109 0.4694 0.9212 IR Inten -- 0.9057 0.4278 130.7252 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.22 0.16 0.00 -0.13 -0.18 0.00 2 6 0.00 0.00 -0.09 -0.15 0.09 0.00 0.09 0.35 0.00 3 8 0.00 0.00 0.08 -0.15 -0.23 0.00 0.03 -0.07 0.00 4 1 0.00 0.00 -0.28 0.01 0.21 0.00 0.12 0.36 0.00 5 1 0.45 -0.17 0.32 0.26 -0.14 0.00 -0.06 -0.53 0.02 6 1 0.00 0.00 -0.48 0.61 0.48 0.00 0.28 0.17 0.00 7 1 -0.45 0.17 0.32 0.26 -0.14 0.00 -0.06 -0.53 -0.02 4 5 6 A" A' A" Frequencies -- 829.7848 1071.7182 1099.3783 Red. masses -- 1.1303 1.6551 1.6120 Frc consts -- 0.4585 1.1201 1.1479 IR Inten -- 32.9435 61.2348 3.8606 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 -0.12 0.08 0.00 0.00 0.00 -0.11 2 6 0.00 0.00 -0.07 -0.01 -0.16 0.00 0.00 0.00 0.20 3 8 0.00 0.00 0.03 0.06 0.06 0.00 0.00 0.00 -0.04 4 1 0.00 0.00 0.65 0.21 -0.02 0.00 0.00 0.00 -0.65 5 1 0.24 0.42 0.15 0.02 -0.41 0.06 0.27 0.39 0.12 6 1 0.00 0.00 0.23 0.48 0.58 0.00 0.00 0.00 0.21 7 1 -0.24 -0.42 0.15 0.02 -0.41 -0.06 -0.27 -0.39 0.12 7 8 9 A' A' A' Frequencies -- 1378.0310 1512.5445 1678.7961 Red. masses -- 1.1135 1.1764 1.0563 Frc consts -- 1.2458 1.5857 1.7541 IR Inten -- 0.7792 202.5792 83.5108 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.04 0.00 0.06 0.10 0.00 -0.05 0.03 0.00 2 6 0.02 0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 8 0.05 -0.03 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 4 1 -0.80 -0.57 0.00 0.06 0.03 0.00 0.03 0.01 0.00 5 1 0.01 -0.09 0.01 -0.17 -0.51 -0.20 0.52 -0.12 0.39 6 1 0.03 0.09 0.00 -0.46 -0.35 0.00 -0.29 -0.19 0.00 7 1 0.01 -0.09 -0.01 -0.17 -0.51 0.20 0.52 -0.12 -0.39 10 11 12 A" A' A' Frequencies -- 1690.1452 1870.9865 3198.2763 Red. masses -- 1.0502 7.4697 1.1095 Frc consts -- 1.7676 15.4061 6.6864 IR Inten -- 71.2173 132.4490 0.2690 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.57 -0.06 0.00 0.06 -0.07 0.00 3 8 0.00 0.00 0.00 -0.44 0.04 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.03 0.19 -0.55 0.00 -0.60 0.80 0.00 5 1 0.20 -0.42 0.06 -0.11 -0.02 -0.10 -0.01 -0.01 0.01 6 1 0.00 0.00 0.75 0.20 0.23 0.00 0.02 0.00 0.00 7 1 -0.20 0.42 0.06 -0.11 -0.02 0.10 -0.01 -0.01 -0.01 13 14 15 A' A" A' Frequencies -- 3367.6033 3488.7193 3489.1771 Red. masses -- 1.0291 1.0937 1.0955 Frc consts -- 6.8759 7.8428 7.8578 IR Inten -- 92.9202 169.6268 172.4617 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.04 0.00 0.00 0.00 0.08 0.07 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.33 -0.03 0.47 0.42 0.04 -0.57 -0.24 -0.03 0.34 6 1 0.39 -0.45 0.00 0.00 0.00 0.01 -0.52 0.61 0.00 7 1 -0.33 -0.03 -0.47 -0.42 -0.04 -0.57 -0.24 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 Molecular mass: 46.02929 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 33.739027 183.523513 207.261400 X 0.821583 -0.570089 0.000000 Y 0.570089 0.821583 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.56717 0.47195 0.41790 Rotational constants (GHZ): 53.49120 9.83384 8.70756 Zero-point vibrational energy 155426.2 (Joules/Mol) 37.14775 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.07 695.43 1010.39 1193.87 1541.96 (Kelvin) 1581.76 1982.68 2176.21 2415.41 2431.74 2691.93 4601.60 4845.22 5019.48 5020.14 Zero-point correction= 0.059199 (Hartree/Particle) Thermal correction to Energy= 0.063210 Thermal correction to Enthalpy= 0.064154 Thermal correction to Gibbs Free Energy= 0.033946 Sum of electronic and zero-point Energies= -169.641924 Sum of electronic and thermal Energies= -169.637913 Sum of electronic and thermal Enthalpies= -169.636969 Sum of electronic and thermal Free Energies= -169.667177 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.665 11.473 63.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.405 Rotational 0.889 2.981 21.778 Vibrational 37.887 5.512 4.395 Vibration 1 0.610 1.929 3.030 Vibration 2 0.840 1.287 0.701 Q Log10(Q) Ln(Q) Total Bot 0.243176D-15 -15.614080 -35.952748 Total V=0 0.412457D+12 11.615379 26.745398 Vib (Bot) 0.154488D-26 -26.811104 -61.734849 Vib (Bot) 1 0.164019D+01 0.214893 0.494810 Vib (Bot) 2 0.345018D+00 -0.462158 -1.064157 Vib (V=0) 0.262032D+01 0.418355 0.963297 Vib (V=0) 1 0.221471D+01 0.345316 0.795119 Vib (V=0) 2 0.110748D+01 0.044338 0.102091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122746D+08 7.089007 16.323041 Rotational 0.128238D+05 4.108018 9.459060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000179874 0.000000000 -0.000381720 2 6 -0.000124424 0.000000000 0.000062299 3 8 0.000018640 0.000000000 0.000107796 4 1 0.000058037 0.000000000 0.000089500 5 1 -0.000063246 -0.000042832 0.000050395 6 1 -0.000005634 0.000000000 0.000021336 7 1 -0.000063246 0.000042832 0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381720 RMS 0.000106460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258048 RMS 0.000078949 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 --- 0.00078 0.05087 0.06114 0.06580 0.09217 Eigenvalues --- 0.11913 0.13027 0.13213 0.19192 0.25084 Eigenvalues --- 0.35775 0.42431 0.42596 0.42600 0.97532 Angle between quadratic step and forces= 25.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056878 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96125 0.00026 0.00000 0.00167 0.00167 2.96292 R2 1.95088 0.00005 0.00000 0.00006 0.00006 1.95095 R3 1.95142 -0.00001 0.00000 -0.00010 -0.00010 1.95133 R4 1.95088 0.00005 0.00000 0.00006 0.00006 1.95095 R5 2.24418 0.00006 0.00000 -0.00005 -0.00005 2.24413 R6 2.06929 -0.00002 0.00000 -0.00006 -0.00006 2.06923 A1 1.95343 -0.00008 0.00000 -0.00082 -0.00082 1.95260 A2 1.88568 0.00002 0.00000 0.00026 0.00026 1.88594 A3 1.95343 -0.00008 0.00000 -0.00082 -0.00082 1.95260 A4 1.89527 0.00005 0.00000 0.00063 0.00063 1.89590 A5 1.87935 0.00005 0.00000 0.00021 0.00021 1.87956 A6 1.89527 0.00005 0.00000 0.00063 0.00063 1.89590 A7 2.06006 0.00006 0.00000 0.00030 0.00030 2.06036 A8 1.94223 0.00008 0.00000 0.00025 0.00025 1.94248 A9 2.28089 -0.00014 0.00000 -0.00056 -0.00056 2.28034 D1 2.08578 0.00003 0.00000 0.00045 0.00045 2.08623 D2 -1.05581 0.00003 0.00000 0.00045 0.00045 -1.05536 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 -2.08578 -0.00003 0.00000 -0.00045 -0.00045 -2.08623 D6 1.05581 -0.00003 0.00000 -0.00045 -0.00045 1.05536 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-4.129245D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.567 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.0324 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0326 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0324 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1876 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.9231 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 108.0416 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.9231 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 108.5907 -DE/DX = 0.0001 ! ! A5 A(5,1,7) 107.6788 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.5907 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.0329 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 111.2815 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 130.6856 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 119.5063 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -60.4937 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -119.5063 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 60.4937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\11 -Jan-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ 6-31G(d) Freq\\N-protonated formamide\\1,1\N,-0.0223364256,0.000000000 3,0.0163318131\C,0.0245983869,-0.0000000039,1.5826564843\O,1.089086785 2,0.0000000013,2.1091425602\H,-0.9833911943,-0.0000000115,2.0104783347 \H,-0.5053593144,-0.8334956504,-0.3548125159\H,0.949519635,0.000000007 4,-0.332751753\H,-0.5053593249,0.8334956469,-0.3548125111\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-169.23135\MP2=-169.701123\RMSD=3.348e-10\ RMSF=1.065e-04\ZeroPoint=0.0591987\Thermal=0.06321\Dipole=-1.2713465,0 .,-1.8115797\DipoleDeriv=-0.3482282,0.,-0.030875,0.,-0.2137561,0.,-0.0 945988,0.,-1.0555388,0.7471885,0.,0.3641157,0.,0.2902906,0.,0.1327885, 0.,1.7477097,-0.410342,0.,-0.3212484,0.,-0.1768456,0.,0.0365638,0.,-0. 5129962,0.0766353,0.,-0.0241252,0.,0.1485554,0.,-0.0410895,0.,0.020351 3,0.3017181,0.0205624,0.0411882,0.0323947,0.3359761,0.0671577,0.017853 ,0.0535824,0.2647875,0.3313102,0.,-0.0702435,0.,0.2798035,0.,-0.069369 9,0.,0.270899,0.3017181,-0.0205624,0.0411882,-0.0323947,0.3359761,-0.0 671577,0.017853,-0.0535824,0.2647875\Polar=20.4591341,0.,12.7221743,2. 5547767,0.,22.034729\PG=CS [SG(C1H2N1O1),X(H2)]\NImag=0\\0.74804949,0. ,0.68742314,-0.00196102,0.,0.42261482,-0.10881394,0.,0.06216469,1.1486 7540,0.,-0.07800020,0.,0.,0.18067277,0.03829042,0.,-0.04912460,0.11927 099,0.,0.38374077,0.00016783,0.,-0.05593804,-0.75538366,0.,-0.26303117 ,0.78347368,0.,0.02088495,0.,0.,-0.05826791,0.,0.,0.02075497,-0.056274 79,0.,-0.04784148,-0.29908101,0.,-0.22310427,0.35483312,0.,0.26290422, 0.00987221,0.,-0.00564170,-0.29581070,0.,0.10766613,-0.02631037,0.,0.0 0267898,0.31276356,0.,0.01388602,0.,0.,-0.05821174,0.,0.,0.02075004,0. ,0.,0.02239620,0.02556210,0.,-0.02274497,0.10742196,0.,-0.09634227,-0. 02759919,0.,0.01507593,-0.10522307,0.,0.11052722,-0.14064759,-0.129806 96,-0.04921904,0.00101011,0.00359970,-0.00519771,0.00060765,-0.0000378 5,-0.00003322,-0.00030937,-0.00031258,0.00098241,0.13900176,-0.1297557 7,-0.28736060,-0.09077422,0.00247806,0.00653578,-0.00623731,0.00242173 ,-0.00126074,0.00379439,-0.00037581,-0.00018494,0.00026061,0.13990529, 0.30007311,-0.05946479,-0.11192599,-0.10263587,-0.01531961,-0.02392966 ,-0.00144739,-0.00144780,0.00293945,-0.00681360,0.00141665,0.00206810, -0.00033381,0.06014780,0.10388099,0.09769411,-0.36798042,0.,0.09981414 ,0.00931267,0.,0.00819904,-0.00316278,0.,-0.00208986,0.00010403,0.,-0. 00212662,-0.01096321,0.00343034,0.00578508,0.38365290,0.,-0.06947272,0 .,0.,0.00073553,0.,0.,-0.00160057,0.,0.,0.00154936,0.,-0.03145143,0.00 384457,0.01396479,0.,0.06109925,0.11331285,0.,-0.09763203,0.04086257,0 .,-0.01227485,-0.00536911,0.,0.00659281,-0.00231362,0.,-0.00584830,-0. 01556291,0.00207785,0.00635115,-0.11536686,0.,0.09646008,-0.14064759,0 .12980696,-0.04921904,0.00101011,-0.00359970,-0.00519771,0.00060765,0. 00003785,-0.00003322,-0.00030937,0.00031258,0.00098241,0.01130065,-0.0 1810383,0.00888267,-0.01096321,0.03145143,-0.01556291,0.13900176,0.129 75578,-0.28736060,0.09077422,-0.00247806,0.00653578,0.00623731,-0.0024 2173,-0.00126074,-0.00379439,0.00037581,-0.00018494,-0.00026061,0.0181 0383,-0.02164719,0.01300232,-0.00343034,0.00384457,-0.00207785,-0.1399 0529,0.30007311,-0.05946479,0.11192599,-0.10263587,-0.01531961,0.02392 966,-0.00144739,-0.00144780,-0.00293945,-0.00681360,0.00141665,-0.0020 6809,-0.00033381,0.00888267,-0.01300232,0.00718541,0.00578508,-0.01396 479,0.00635115,0.06014780,-0.10388099,0.09769411\\-0.00017987,0.,0.000 38172,0.00012442,0.,-0.00006230,-0.00001864,0.,-0.00010780,-0.00005804 ,0.,-0.00008950,0.00006325,0.00004283,-0.00005040,0.00000563,0.,-0.000 02134,0.00006325,-0.00004283,-0.00005040\\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:38:57 2018.