Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/375268/Gau-29561.inp" -scrdir="/scratch/webmo-13362/375268/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29562. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --- HCN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.158 B2 1.09 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.158 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 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 1.158000 3 1 0 0.000000 0.000000 -1.090000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.158000 0.000000 3 H 1.090000 2.248000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.501143 2 7 0 0.000000 0.000000 0.656857 3 1 0 0.000000 0.000000 -1.591143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.8904488 43.8904488 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7536520929 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.08D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=992572. 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) = -92.8727451730 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0042 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1388385658D-01 E2= -0.3662348135D-01 alpha-beta T2 = 0.8009902823D-01 E2= -0.2118598583D+00 beta-beta T2 = 0.1388385658D-01 E2= -0.3662348135D-01 ANorm= 0.1052552489D+01 E2 = -0.2851068210D+00 EUMP2 = -0.93157851994030D+02 IDoAtm=111 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=975539. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.10D-02 Max=6.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.63D-03 Max=1.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.99D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.69D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.94D-05 Max=5.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.49D-06 Max=6.06D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.45D-07 Max=4.27D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.37D-08 Max=4.59D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-09 Max=2.69D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.00D-10 Max=2.84D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=4.61D-11 Max=2.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.60486 -11.29863 -1.23023 -0.79997 -0.57413 Alpha occ. eigenvalues -- -0.48873 -0.48873 Alpha virt. eigenvalues -- 0.19496 0.19496 0.22083 0.42822 0.73970 Alpha virt. eigenvalues -- 0.73970 0.83495 0.90531 1.02263 1.03779 Alpha virt. eigenvalues -- 1.03779 1.39961 1.66472 1.77675 1.77675 Alpha virt. eigenvalues -- 1.82198 1.82198 2.26182 2.26182 2.89418 Alpha virt. eigenvalues -- 2.89418 2.92268 3.36132 4.25041 4.50018 Condensed to atoms (all electrons): 1 2 3 1 C 4.693199 0.900893 0.344913 2 N 0.900893 6.501800 -0.020865 3 H 0.344913 -0.020865 0.355118 Mulliken charges: 1 1 C 0.060995 2 N -0.381828 3 H 0.320833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.381828 2 N -0.381828 Electronic spatial extent (au): = 49.6069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2683 Tot= 3.2683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7060 YY= -11.7060 ZZ= -9.4060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7667 YY= -0.7667 ZZ= 1.5333 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9405 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2767 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2767 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.8850 YYYY= -10.8850 ZZZZ= -34.1941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6283 XXZZ= -8.8507 YYZZ= -8.8507 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375365209291D+01 E-N=-2.647679484387D+02 KE= 9.248570848649D+01 Symmetry A1 KE= 8.711863693021D+01 Symmetry A2 KE= 5.686827854259D-51 Symmetry B1 KE= 2.683535778140D+00 Symmetry B2 KE= 2.683535778140D+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 0.000000000 0.000000000 -0.059431028 2 7 0.000000000 0.000000000 0.043468473 3 1 0.000000000 0.000000000 0.015962555 ------------------------------------------------------------------- Cartesian Forces: Max 0.059431028 RMS 0.025113870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043468473 RMS 0.023153354 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 1.29111 R2 0.00000 0.34813 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.34813 1.29111 RFO step: Lambda=-2.18834850D-03 EMin= 2.34834465D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01670551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.38D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18830 0.04347 0.00000 0.03361 0.03361 2.22191 R2 2.05980 -0.01596 0.00000 -0.04557 -0.04557 2.01423 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043468 0.000450 NO RMS Force 0.023153 0.000300 NO Maximum Displacement 0.026392 0.001800 NO RMS Displacement 0.016706 0.001200 NO Predicted change in Energy=-1.097682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.013966 2 7 0 0.000000 0.000000 1.161820 3 1 0 0.000000 0.000000 -1.079853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.175786 0.000000 3 H 1.065887 2.241673 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.511758 2 7 0 0.000000 0.000000 0.664028 3 1 0 0.000000 0.000000 -1.577645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.0671826 43.0671826 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5338708314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.36D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375268/Gau-29562.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=992572. 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) = -92.8703127986 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0048 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1435758138D-01 E2= -0.3716501577D-01 alpha-beta T2 = 0.8237771522D-01 E2= -0.2142872219D+00 beta-beta T2 = 0.1435758138D-01 E2= -0.3716501577D-01 ANorm= 0.1054083905D+01 E2 = -0.2886172534D+00 EUMP2 = -0.93158930052016D+02 IDoAtm=111 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=975518. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-02 Max=6.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.73D-03 Max=1.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.67D-04 Max=4.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.92D-04 Max=2.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.39D-05 Max=5.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.04D-05 Max=6.92D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.21D-07 Max=4.60D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.17D-08 Max=5.07D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.44D-09 Max=2.90D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.35D-10 Max=3.03D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.00D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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 0.000000000 0.000000000 -0.000290110 2 7 0.000000000 0.000000000 0.003066442 3 1 0.000000000 0.000000000 -0.002776333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066442 RMS 0.001382239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003066442 RMS 0.002068278 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-03 DEPred=-1.10D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 5.0454D-01 1.6986D-01 Trust test= 9.82D-01 RLast= 5.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.16584 R2 -0.02673 0.39153 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.39061 1.16676 RFO step: Lambda=-2.85813599D-05 EMin= 2.34834465D-03 Quartic linear search produced a step of -0.01073. Iteration 1 RMS(Cart)= 0.00368223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.68D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22191 0.00307 -0.00036 0.00316 0.00279 2.22471 R2 2.01423 0.00278 0.00049 0.00680 0.00729 2.02153 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.005793 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-1.439713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.013173 2 7 0 0.000000 0.000000 1.164092 3 1 0 0.000000 0.000000 -1.082918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.177265 0.000000 3 H 1.069745 2.247010 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.512222 2 7 0 0.000000 0.000000 0.665043 3 1 0 0.000000 0.000000 -1.581967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9286929 42.9286929 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4954550593 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.41D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375268/Gau-29562.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=992557. 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) = -92.8699437456 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0049 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1440354942D-01 E2= -0.3721592154D-01 alpha-beta T2 = 0.8264360560D-01 E2= -0.2145679520D+00 beta-beta T2 = 0.1440354942D-01 E2= -0.3721592154D-01 ANorm= 0.1054253624D+01 E2 = -0.2889997950D+00 EUMP2 = -0.93158943540610D+02 IDoAtm=111 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=975518. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-02 Max=6.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.75D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.80D-04 Max=4.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.96D-04 Max=2.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=5.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=7.03D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.33D-08 Max=5.14D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.56D-09 Max=2.93D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.46D-10 Max=3.07D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-11 Max=2.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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 0.000000000 0.000000000 -0.000363359 2 7 0.000000000 0.000000000 0.000090328 3 1 0.000000000 0.000000000 0.000273031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363359 RMS 0.000154465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273031 RMS 0.000143792 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-05 DEPred=-1.44D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 5.0454D-01 2.3426D-02 Trust test= 9.37D-01 RLast= 7.81D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.12482 R2 -0.02298 0.42702 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.42627 1.12557 RFO step: Lambda=-8.12664027D-08 EMin= 2.34834465D-03 Quartic linear search produced a step of -0.05742. Iteration 1 RMS(Cart)= 0.00024890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.16D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22471 0.00009 -0.00016 0.00023 0.00007 2.22477 R2 2.02153 -0.00027 -0.00042 -0.00022 -0.00064 2.02089 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-8.982686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1773 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0697 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.013173 2 7 0 0.000000 0.000000 1.164092 3 1 0 0.000000 0.000000 -1.082918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.177265 0.000000 3 H 1.069745 2.247010 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.512222 2 7 0 0.000000 0.000000 0.665043 3 1 0 0.000000 0.000000 -1.581967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9286929 42.9286929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.61140 -11.30329 -1.22137 -0.81045 -0.57566 Alpha occ. eigenvalues -- -0.48329 -0.48329 Alpha virt. eigenvalues -- 0.18693 0.18693 0.22551 0.42808 0.74154 Alpha virt. eigenvalues -- 0.74154 0.83531 0.89640 1.02307 1.03460 Alpha virt. eigenvalues -- 1.03460 1.39209 1.65194 1.78186 1.78186 Alpha virt. eigenvalues -- 1.80437 1.80437 2.24942 2.24942 2.87048 Alpha virt. eigenvalues -- 2.87048 2.90663 3.32785 4.22836 4.50631 Condensed to atoms (all electrons): 1 2 3 1 C 4.712108 0.879686 0.346786 2 N 0.879686 6.523178 -0.021660 3 H 0.346786 -0.021660 0.355091 Mulliken charges: 1 1 C 0.061420 2 N -0.381203 3 H 0.319783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.381203 2 N -0.381203 Electronic spatial extent (au): = 50.1182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2556 Tot= 3.2556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7559 YY= -11.7559 ZZ= -9.4463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7699 YY= -0.7699 ZZ= 1.5397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8557 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9866 YYYY= -10.9866 ZZZZ= -34.9603 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6622 XXZZ= -8.9344 YYZZ= -8.9344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.349545505929D+01 E-N=-2.641676915488D+02 KE= 9.241440498889D+01 Symmetry A1 KE= 8.708360918768D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.665397900608D+00 Symmetry B2 KE= 2.665397900608D+00 B after Tr= 0.000000 0.000000 0.003957 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,1,B2,2,A1 Variables: B1=1.17726486 B2=1.06974545 A1=180. 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\HCN\\0,1\C,0.,0.,-0 .0131730122\N,0.,0.,1.1640918504\H,0.,0.,-1.0829184672\\Version=EM64L- G09RevD.01\State=1-SG\HF=-92.8699437\MP2=-93.1589435\RMSD=8.035e-09\RM SF=1.545e-04\Dipole=0.,0.,-1.1609837\PG=C*V [C*(H1C1N1)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:45:50 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/375268/Gau-29562.chk" --- HCN --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.0131730122 N,0,0.,0.,1.1640918504 H,0,0.,0.,-1.0829184672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1773 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0697 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 0.000000 0.000000 -0.013173 2 7 0 0.000000 0.000000 1.164092 3 1 0 0.000000 0.000000 -1.082918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.177265 0.000000 3 H 1.069745 2.247010 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.512222 2 7 0 0.000000 0.000000 0.665043 3 1 0 0.000000 0.000000 -1.581967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9286929 42.9286929 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4954550593 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.41D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/375268/Gau-29562.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=992557. 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) = -92.8699437456 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0049 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 36925 words. Estimated scratch disk usage= 953536 words. Actual scratch disk usage= 953536 words. JobTyp=1 Pass 1: I= 3 to 7 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 = 0.1440354947D-01 E2= -0.3721592158D-01 alpha-beta T2 = 0.8264360583D-01 E2= -0.2145679521D+00 beta-beta T2 = 0.1440354947D-01 E2= -0.3721592158D-01 ANorm= 0.1054253624D+01 E2 = -0.2889997953D+00 EUMP2 = -0.93158943540844D+02 G2DrvN: will do 4 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=111 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=975478. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 1.46D-15 8.33D-09 XBig12= 7.57D+00 1.76D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-15 8.33D-09 XBig12= 9.44D-01 3.54D-01. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 1.44D-02 4.32D-02. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 1.08D-04 3.51D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 3.46D-07 2.87D-04. 9 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 4.39D-10 7.32D-06. 6 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 1.61D-12 3.78D-07. 1 vectors produced by pass 7 Test12= 1.46D-15 8.33D-09 XBig12= 4.11D-15 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 61 with 9 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 = 61250 In DefCFB: NBatch= 1 ICI= 7 ICA= 25 LFMax= 25 Large arrays: LIAPS= 716800 LIARS= 588000 words. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33378359 LASXX= 93331 LTotXX= 93331 LenRXX= 93331 LTotAB= 102284 MaxLAS= 118272 LenRXY= 118272 NonZer= 186662 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 997523 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1440354947D-01 E2= -0.3721592158D-01 alpha-beta T2 = 0.8264360583D-01 E2= -0.2145679521D+00 beta-beta T2 = 0.1440354947D-01 E2= -0.3721592158D-01 ANorm= 0.1490939774D+01 E2 = -0.2889997953D+00 EUMP2 = -0.93158943540844D+02 IDoAtm=111 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=1.15D-02 Max=6.34D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.75D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.80D-04 Max=4.50D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.96D-04 Max=2.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=5.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=7.03D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.33D-08 Max=5.14D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.56D-09 Max=2.93D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.46D-10 Max=3.07D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.06D-11 Max=2.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 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 4 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= 1099312. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 28 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.61140 -11.30329 -1.22137 -0.81045 -0.57566 Alpha occ. eigenvalues -- -0.48329 -0.48329 Alpha virt. eigenvalues -- 0.18693 0.18693 0.22551 0.42808 0.74154 Alpha virt. eigenvalues -- 0.74154 0.83531 0.89640 1.02307 1.03460 Alpha virt. eigenvalues -- 1.03460 1.39209 1.65194 1.78186 1.78186 Alpha virt. eigenvalues -- 1.80437 1.80437 2.24942 2.24942 2.87048 Alpha virt. eigenvalues -- 2.87048 2.90663 3.32785 4.22836 4.50631 Condensed to atoms (all electrons): 1 2 3 1 C 4.712108 0.879686 0.346786 2 N 0.879686 6.523177 -0.021660 3 H 0.346786 -0.021660 0.355091 Mulliken charges: 1 1 C 0.061420 2 N -0.381203 3 H 0.319783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.381203 2 N -0.381203 APT charges: 1 1 C -0.095838 2 N -0.153662 3 H 0.249499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.153662 2 N -0.153662 Electronic spatial extent (au): = 50.1182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2556 Tot= 3.2556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7559 YY= -11.7559 ZZ= -9.4463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7699 YY= -0.7699 ZZ= 1.5397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8557 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3027 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9866 YYYY= -10.9866 ZZZZ= -34.9603 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6622 XXZZ= -8.9344 YYZZ= -8.9344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.349545505929D+01 E-N=-2.641676915111D+02 KE= 9.241440497067D+01 Symmetry A1 KE= 8.708360918510D+01 Symmetry A2 KE= 2.751681265405D-51 Symmetry B1 KE= 2.665397892788D+00 Symmetry B2 KE= 2.665397892788D+00 Exact polarizability: 7.586 0.000 7.586 0.000 0.000 19.268 Approx polarizability: 6.925 0.000 6.925 0.000 0.000 22.647 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 --- 0.0003 0.0014 0.0014 14.7691 14.7691 722.5394 Low frequencies --- 722.5394 2040.1053 3507.9427 Diagonal vibrational polarizability: 1.9855049 1.9855049 0.1405820 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 PI PI SG Frequencies -- 722.5376 722.5376 2040.1053 Red. masses -- 1.3360 1.3360 5.7778 Frc consts -- 0.4109 0.4109 14.1682 IR Inten -- 38.5176 38.5176 0.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.45 2 7 -0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.44 3 1 -0.99 0.00 0.00 0.00 -0.99 0.00 0.00 0.00 0.78 4 SG Frequencies -- 3507.9427 Red. masses -- 1.1590 Frc consts -- 8.4028 IR Inten -- 63.9207 Atom AN X Y Z 1 6 0.00 0.00 0.11 2 7 0.00 0.00 -0.03 3 1 0.00 0.00 -0.99 ------------------- - 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 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 42.040442 42.040442 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.06025 Rotational constant (GHZ): 42.928693 Zero-point vibrational energy 41828.2 (Joules/Mol) 9.99717 (Kcal/Mol) Vibrational temperatures: 1039.57 1039.57 2935.25 5047.14 (Kelvin) Zero-point correction= 0.015932 (Hartree/Particle) Thermal correction to Energy= 0.018500 Thermal correction to Enthalpy= 0.019444 Thermal correction to Gibbs Free Energy= -0.003481 Sum of electronic and zero-point Energies= -93.143012 Sum of electronic and thermal Energies= -93.140443 Sum of electronic and thermal Enthalpies= -93.139499 Sum of electronic and thermal Free Energies= -93.162425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.609 6.552 48.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.873 Vibrational 10.128 1.584 0.562 Q Log10(Q) Ln(Q) Total Bot 0.399326D+02 1.601328 3.687193 Total V=0 0.849760D+09 8.929296 20.560465 Vib (Bot) 0.500091D-07 -7.300951 -16.811061 Vib (V=0) 0.106419D+01 0.027018 0.062210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.144715D+03 2.160515 4.974769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000363357 2 7 0.000000000 0.000000000 0.000090327 3 1 0.000000000 0.000000000 0.000273030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363357 RMS 0.000154464 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273030 RMS 0.000143792 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 A1 A2 R1 1.09749 R2 -0.01474 0.41923 A1 0.00000 0.00000 0.05920 A2 0.00000 0.00000 0.00000 0.05920 ITU= 0 Eigenvalues --- 0.05920 0.05920 0.41891 1.09781 Angle between quadratic step and forces= 11.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22471 0.00009 0.00000 0.00007 0.00007 2.22478 R2 2.02153 -0.00027 0.00000 -0.00065 -0.00065 2.02088 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-9.187876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1773 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0697 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\HCN\\0,1\C,0.,0.,-0.0131730122\N,0.,0.,1.1640918504\H,0.,0.,- 1.0829184672\\Version=EM64L-G09RevD.01\State=1-SG\HF=-92.8699437\MP2=- 93.1589435\RMSD=5.484e-10\RMSF=1.545e-04\ZeroPoint=0.0159315\Thermal=0 .0185003\Dipole=0.,0.,-1.1609837\DipoleDeriv=0.0312614,0.,0.,0.,0.0312 614,0.,0.,0.,-0.3500355,-0.2882977,0.,0.,0.,-0.2882977,0.,0.,0.,0.1156 095,0.2570362,0.,0.,0.,0.2570362,0.,0.,0.,0.234426\Polar=7.5855552,0., 7.5855552,0.,0.,19.2676184\PG=C*V [C*(H1C1N1)]\NImag=0\\0.05286877,0., 0.05286877,0.,0.,1.54619437,-0.02508394,0.,0.,0.01192058,0.,-0.0250839 4,0.,0.,0.01192058,0.,0.,-1.11222973,0.,0.,1.09749083,-0.02778483,0.,0 .,0.01316336,0.,0.,0.01462147,0.,-0.02778483,0.,0.,0.01316336,0.,0.,0. 01462147,0.,0.,-0.43396465,0.,0.,0.01473890,0.,0.,0.41922575\\0.,0.,0. 00036336,0.,0.,-0.00009033,0.,0.,-0.00027303\\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:45:55 2019.