Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378676/Gau-16131.inp" -scrdir="/scratch/webmo-13362/378676/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16132. 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 26-Apr-2019 ****************************************** --------------------------------------------------------------------- #N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ --------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,38=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=2,29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- HCN Transition State -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.19625 B2 1.17695 A1 72.84223 Add virtual bond connecting atoms H3 and C1 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1963 estimate D2E/DX2 ! ! R2 R(1,3) 1.177 estimate D2E/DX2 ! ! A1 A(2,1,3) 72.8422 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. Search for a saddle point of order 1. 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 1.196251 3 1 0 1.124575 0.000000 0.347206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196251 0.000000 3 H 1.176954 1.409094 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080327 0.622926 0.000000 2 7 0 0.080327 -0.573325 0.000000 3 1 0 -1.044248 0.275720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 416.2665968 54.0742643 47.8574409 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9057517839 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= 9.08D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991939. 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) = -92.7912603239 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0025 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 = 0.1334140338D-01 E2= -0.3543845987D-01 alpha-beta T2 = 0.7695195050D-01 E2= -0.2053311618D+00 beta-beta T2 = 0.1334140338D-01 E2= -0.3543845987D-01 ANorm= 0.1050540222D+01 E2 = -0.2762080816D+00 EUMP2 = -0.93067468405454D+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=974861. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.65D-02 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.57D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.99D-04 Max=4.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.02D-04 Max=1.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.66D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.14D-06 Max=3.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-06 Max=9.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.06D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.61D-08 Max=3.90D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.57D-09 Max=4.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.80D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.28D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.66210 -11.29669 -1.30122 -0.70634 -0.61831 Alpha occ. eigenvalues -- -0.52501 -0.49028 Alpha virt. eigenvalues -- 0.11351 0.17859 0.22523 0.46413 0.72462 Alpha virt. eigenvalues -- 0.75229 0.77855 0.87642 0.96290 0.99245 Alpha virt. eigenvalues -- 1.01766 1.07564 1.43706 1.74679 1.77424 Alpha virt. eigenvalues -- 1.79332 2.07057 2.19848 2.29871 2.61795 Alpha virt. eigenvalues -- 2.84240 2.85948 3.19068 3.97530 4.40488 Condensed to atoms (all electrons): 1 2 3 1 C 5.338651 0.466202 0.217348 2 N 0.466202 6.747947 0.054827 3 H 0.217348 0.054827 0.436649 Mulliken charges: 1 1 C -0.022200 2 N -0.268976 3 H 0.291176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268976 2 N -0.268976 Electronic spatial extent (au): = 47.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3599 Y= 0.1810 Z= 0.0000 Tot= 1.3719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6651 YY= -14.4542 ZZ= -12.0556 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3932 YY= -2.3959 ZZ= 0.0027 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2834 YYY= -2.9172 ZZZ= 0.0000 XYY= -0.3745 XXY= -0.4987 XXZ= 0.0000 XZZ= -0.2731 YZZ= -0.3036 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4108 YYYY= -42.7047 ZZZZ= -11.3135 XXXY= -0.2988 XXXZ= 0.0000 YYYX= 0.1333 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7962 XXZZ= -4.3418 YYZZ= -8.4319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1104 N-N= 2.390575178390D+01 E-N=-2.647528329569D+02 KE= 9.255870202668D+01 Symmetry A' KE= 8.972653062050D+01 Symmetry A" KE= 2.832171406188D+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 0.000032492 0.000000000 0.000014371 2 7 0.000009499 0.000000000 -0.000011511 3 1 -0.000041990 0.000000000 -0.000002860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041990 RMS 0.000019021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040965 RMS 0.000027518 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.06730 R2 0.00000 0.26427 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.26427 1.06730 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -1.00000 0.00000 0.00000 RFO step: Lambda0=1.600000129D-01 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.15964533 RMS(Int)= 0.05915727 Iteration 2 RMS(Cart)= 0.07460082 RMS(Int)= 0.00238050 Iteration 3 RMS(Cart)= 0.00210638 RMS(Int)= 0.00000031 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26059 -0.00001 0.00000 0.00000 0.00000 2.26059 R2 2.22412 -0.00004 0.00000 0.00000 0.00000 2.22412 A1 1.27134 -0.00002 0.00000 0.30000 0.30000 1.57134 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.246322 0.001800 NO RMS Displacement 0.232191 0.001200 NO Predicted change in Energy= 7.206442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045317 0.000000 0.062657 2 7 0 -0.130348 0.000000 1.245940 3 1 0 1.209606 0.000000 0.234860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196251 0.000000 3 H 1.176954 1.678618 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084068 0.598080 0.000000 2 7 0 0.084068 -0.598171 0.000000 3 1 0 -1.092886 0.598716 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 395.0727869 52.0167251 45.9648281 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4836621041 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= 8.54D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.000000 0.000000 0.028885 Ang= 3.31 deg. Initial guess orbital symmetries: Occupied (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") 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=991897. 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) = -92.7933577275 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0037 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 = 0.1425170449D-01 E2= -0.3633654283D-01 alpha-beta T2 = 0.8390158723D-01 E2= -0.2118291309D+00 beta-beta T2 = 0.1425170449D-01 E2= -0.3633654283D-01 ANorm= 0.1054706118D+01 E2 = -0.2845022166D+00 EUMP2 = -0.93077859944030D+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=974842. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.01D-02 Max=1.79D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.86D-03 Max=4.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.52D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.26D-03 Max=7.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.89D-04 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.83D-05 Max=5.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-05 Max=6.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.85D-06 Max=1.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.29D-07 Max=4.25D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.00D-08 Max=4.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=5.03D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.59D-10 Max=4.35D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=9.63D-11 Max=4.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050615657 0.000000000 0.052950774 2 7 -0.026369509 0.000000000 -0.019606756 3 1 -0.024246148 0.000000000 -0.033344018 ------------------------------------------------------------------- Cartesian Forces: Max 0.052950774 RMS 0.030083595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065472981 RMS 0.042271990 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 A1 R1 1.06077 R2 -0.01212 0.24174 A1 0.05170 0.09608 -0.21831 ITU= 0 0 Eigenvalues --- -0.23974 0.26100 1.06294 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -0.97965 0.19651 0.04078 RFO step: Lambda0=1.916758436D-02 Lambda=-1.06077169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14991297 RMS(Int)= 0.04684135 Iteration 2 RMS(Cart)= 0.06633879 RMS(Int)= 0.00147701 Iteration 3 RMS(Cart)= 0.00100323 RMS(Int)= 0.00000017 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26059 -0.01552 0.00000 -0.00089 -0.00089 2.25970 R2 2.22412 -0.02886 0.00000 -0.00422 -0.00422 2.21990 A1 1.57134 0.06547 0.00000 -0.27862 -0.27862 1.29271 Item Value Threshold Converged? Maximum Force 0.065473 0.000450 NO RMS Force 0.042272 0.000300 NO Maximum Displacement 0.228834 0.001800 NO RMS Displacement 0.215833 0.001200 NO Predicted change in Energy= 9.761004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003930 0.000000 0.004279 2 7 0 -0.009254 0.000000 1.199987 3 1 0 1.129899 0.000000 0.339190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.195781 0.000000 3 H 1.174723 1.427810 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080685 0.620924 0.000000 2 7 0 0.080685 -0.574856 0.000000 3 1 0 -1.048908 0.298448 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 413.3323875 54.0177560 47.7742189 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8837221751 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= 9.02D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.000000 0.000000 -0.026841 Ang= -3.08 deg. Initial guess orbital symmetries: Occupied (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") 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=991939. 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) = -92.7909330805 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0026 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 = 0.1339462813D-01 E2= -0.3548001390D-01 alpha-beta T2 = 0.7732128334D-01 E2= -0.2056345746D+00 beta-beta T2 = 0.1339462813D-01 E2= -0.3548001390D-01 ANorm= 0.1050766644D+01 E2 = -0.2765946024D+00 EUMP2 = -0.93067527682986D+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=974861. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.69D-02 Max=1.32D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.66D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.37D-03 Max=7.37D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.85D-04 Max=5.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-04 Max=1.47D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-05 Max=2.91D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.75D-06 Max=4.46D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.08D-06 Max=1.04D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.27D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.83D-08 Max=4.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.81D-09 Max=4.21D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.97D-10 Max=2.25D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.34D-11 Max=2.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003253850 0.000000000 0.003244507 2 7 -0.002317003 0.000000000 -0.000499493 3 1 -0.000936847 0.000000000 -0.002745014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253850 RMS 0.001976111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247851 RMS 0.003193161 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 A1 R1 1.05844 R2 -0.01867 0.22391 A1 0.05092 0.09423 -0.21774 ITU= 0 0 0 Eigenvalues --- -0.23922 0.24309 1.06073 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -0.97876 0.20081 0.04129 RFO step: Lambda0=1.260827404D-04 Lambda=-1.50612869D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01786663 RMS(Int)= 0.00012077 Iteration 2 RMS(Cart)= 0.00009957 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25970 -0.00047 0.00000 0.00070 0.00070 2.26039 R2 2.21990 -0.00168 0.00000 0.00222 0.00222 2.22212 A1 1.29271 0.00525 0.00000 -0.02296 -0.02296 1.26975 Item Value Threshold Converged? Maximum Force 0.005248 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.019008 0.001800 NO RMS Displacement 0.017923 0.001200 NO Predicted change in Energy= 6.232151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000306 0.000000 -0.000301 2 7 0 0.000805 0.000000 1.195848 3 1 0 1.123464 0.000000 0.347910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196149 0.000000 3 H 1.175897 1.406899 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080215 0.622980 0.000000 2 7 0 0.080215 -0.573169 0.000000 3 1 0 -1.042798 0.274302 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 417.3795026 54.0894271 47.8839999 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9138581889 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= 9.08D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002150 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=991939. 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) = -92.7913014224 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0025 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 = 0.1333472437D-01 E2= -0.3543506918D-01 alpha-beta T2 = 0.7690357199D-01 E2= -0.2052962696D+00 beta-beta T2 = 0.1333472437D-01 E2= -0.3543506918D-01 ANorm= 0.1050510838D+01 E2 = -0.2761664080D+00 EUMP2 = -0.93067467830397D+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=974861. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.65D-02 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.56D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=7.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.93D-04 Max=4.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.01D-04 Max=1.37D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.64D-05 Max=2.84D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.08D-06 Max=3.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=9.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.03D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.58D-08 Max=3.88D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.54D-09 Max=4.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.77D-10 Max=2.18D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.27D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672297 0.000000000 -0.000512674 2 7 0.000037211 0.000000000 0.000276273 3 1 0.000635086 0.000000000 0.000236401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672297 RMS 0.000372939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676606 RMS 0.000424720 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 A1 R1 1.05756 R2 -0.01425 0.24063 A1 0.06335 0.12547 -0.21812 ITU= 0 0 0 0 Eigenvalues --- -0.25341 0.27270 1.06078 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -0.96770 0.24720 0.04945 RFO step: Lambda0=2.710106895D-07 Lambda=-1.54107919D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178958 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26039 0.00028 0.00000 0.00019 0.00019 2.26059 R2 2.22212 0.00068 0.00000 0.00200 0.00200 2.22412 A1 1.26975 -0.00008 0.00000 0.00159 0.00159 1.27134 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-6.350341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 0.000000 -0.000050 2 7 0 -0.000091 0.000000 1.196201 3 1 0 1.124597 0.000000 0.347307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196251 0.000000 3 H 1.176953 1.409094 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080327 0.622926 0.000000 2 7 0 0.080327 -0.573325 0.000000 3 1 0 -1.044247 0.275720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 416.2674085 54.0742270 47.8574225 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9057489931 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= 9.08D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=991939. 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) = -92.7912602848 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0025 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 = 0.1334140749D-01 E2= -0.3543846424D-01 alpha-beta T2 = 0.7695196427D-01 E2= -0.2053311799D+00 beta-beta T2 = 0.1334140749D-01 E2= -0.3543846424D-01 ANorm= 0.1050540232D+01 E2 = -0.2762081083D+00 EUMP2 = -0.93067468393112D+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=974861. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.65D-02 Max=1.26D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.57D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.99D-04 Max=4.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.02D-04 Max=1.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.66D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.14D-06 Max=3.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-06 Max=9.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.06D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.61D-08 Max=3.90D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.57D-09 Max=4.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.80D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.28D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031986 0.000000000 0.000015142 2 7 0.000009459 0.000000000 -0.000012389 3 1 -0.000041446 0.000000000 -0.000002753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041446 RMS 0.000018917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040409 RMS 0.000027344 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 The second derivative matrix: R1 R2 A1 R1 1.05670 R2 -0.01155 0.25343 A1 0.06786 0.13450 -0.21656 ITU= 0 0 0 0 Eigenvalues --- -0.25591 0.28915 1.06034 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -0.96525 0.25608 0.05216 RFO step: Lambda0=3.624589795D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26059 -0.00001 0.00000 -0.00001 -0.00001 2.26057 R2 2.22412 -0.00004 0.00000 -0.00016 -0.00016 2.22396 A1 1.27134 -0.00002 0.00000 0.00000 0.00000 1.27133 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-3.315463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1963 -DE/DX = 0.0 ! ! R2 R(1,3) 1.177 -DE/DX = 0.0 ! ! A1 A(2,1,3) 72.8422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 0.000000 -0.000050 2 7 0 -0.000091 0.000000 1.196201 3 1 0 1.124597 0.000000 0.347307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196251 0.000000 3 H 1.176953 1.409094 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080327 0.622926 0.000000 2 7 0 0.080327 -0.573325 0.000000 3 1 0 -1.044247 0.275720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 416.2674085 54.0742270 47.8574225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.66210 -11.29669 -1.30122 -0.70634 -0.61831 Alpha occ. eigenvalues -- -0.52501 -0.49028 Alpha virt. eigenvalues -- 0.11351 0.17859 0.22523 0.46413 0.72462 Alpha virt. eigenvalues -- 0.75229 0.77855 0.87642 0.96290 0.99245 Alpha virt. eigenvalues -- 1.01766 1.07564 1.43706 1.74679 1.77424 Alpha virt. eigenvalues -- 1.79332 2.07057 2.19848 2.29871 2.61795 Alpha virt. eigenvalues -- 2.84240 2.85948 3.19068 3.97530 4.40488 Condensed to atoms (all electrons): 1 2 3 1 C 5.338651 0.466202 0.217348 2 N 0.466202 6.747947 0.054827 3 H 0.217348 0.054827 0.436649 Mulliken charges: 1 1 C -0.022200 2 N -0.268976 3 H 0.291176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268976 2 N -0.268976 Electronic spatial extent (au): = 47.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3599 Y= 0.1810 Z= 0.0000 Tot= 1.3719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6651 YY= -14.4542 ZZ= -12.0556 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3932 YY= -2.3959 ZZ= 0.0027 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2834 YYY= -2.9172 ZZZ= 0.0000 XYY= -0.3745 XXY= -0.4987 XXZ= 0.0000 XZZ= -0.2731 YZZ= -0.3036 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4108 YYYY= -42.7047 ZZZZ= -11.3135 XXXY= -0.2988 XXXZ= 0.0000 YYYX= 0.1333 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7962 XXZZ= -4.3418 YYZZ= -8.4319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1104 N-N= 2.390574899312D+01 E-N=-2.647528259187D+02 KE= 9.255870142321D+01 Symmetry A' KE= 8.972652998863D+01 Symmetry A" KE= 2.832171434576D+00 B after Tr= -0.000131 0.000000 0.000095 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,1,B2,2,A1 Variables: B1=1.19625141 B2=1.17695306 A1=72.84221384 1\1\GINC-COMPUTE-0-3\FTS\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\26-Apr-20 19\0\\#N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\HCN Transition State\\0,1\C,0.0001530736,0.,-0.0000612757\N,-0. 0000075928,0.,1.196190124\H,1.1246803354,0.,0.3472957954\\Version=EM64 L-G09RevD.01\State=1-A'\HF=-92.7912603\MP2=-93.0674684\RMSD=5.140e-09\ RMSF=1.892e-05\Dipole=0.5379914,0.,-0.0857101\PG=CS [SG(C1H1N1)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:50:01 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.chk" -------------------- HCN Transition State -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000694682,0.,-0.0000504903 N,0,-0.0000911982,0.,1.1962009094 H,0,1.12459673,0.,0.3473065809 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1963 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.177 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 72.8422 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 0.000000 -0.000050 2 7 0 -0.000091 0.000000 1.196201 3 1 0 1.124597 0.000000 0.347307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.196251 0.000000 3 H 1.176953 1.409094 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080327 0.622926 0.000000 2 7 0 0.080327 -0.573325 0.000000 3 1 0 -1.044247 0.275720 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 416.2674085 54.0742270 47.8574225 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9057489931 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= 9.08D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378676/Gau-16132.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=991939. 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) = -92.7912602848 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0025 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 = 0.1334140791D-01 E2= -0.3543846498D-01 alpha-beta T2 = 0.7695196632D-01 E2= -0.2053311827D+00 beta-beta T2 = 0.1334140791D-01 E2= -0.3543846498D-01 ANorm= 0.1050540233D+01 E2 = -0.2762081127D+00 EUMP2 = -0.93067468397495D+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=974840. 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= 6.29D+00 1.56D+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= 8.19D-01 3.11D-01. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 1.40D-02 5.09D-02. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 7.25D-05 3.09D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 4.41D-07 1.71D-04. 9 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 1.59D-09 1.33D-05. 8 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 7.25D-12 7.59D-07. 3 vectors produced by pass 7 Test12= 1.46D-15 8.33D-09 XBig12= 2.30D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 65 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= 33378707 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 = 0.1334140791D-01 E2= -0.3543846498D-01 alpha-beta T2 = 0.7695196632D-01 E2= -0.2053311827D+00 beta-beta T2 = 0.1334140791D-01 E2= -0.3543846498D-01 ANorm= 0.1485688246D+01 E2 = -0.2762081127D+00 EUMP2 = -0.93067468397495D+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=1.65D-02 Max=1.26D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.57D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.29D-03 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.99D-04 Max=4.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.02D-04 Max=1.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.66D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.14D-06 Max=3.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-06 Max=9.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.06D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.61D-08 Max=3.90D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.57D-09 Max=4.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.80D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=6.28D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 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 (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.66210 -11.29669 -1.30122 -0.70634 -0.61831 Alpha occ. eigenvalues -- -0.52501 -0.49028 Alpha virt. eigenvalues -- 0.11351 0.17859 0.22523 0.46413 0.72462 Alpha virt. eigenvalues -- 0.75229 0.77855 0.87642 0.96290 0.99245 Alpha virt. eigenvalues -- 1.01766 1.07564 1.43706 1.74679 1.77424 Alpha virt. eigenvalues -- 1.79332 2.07057 2.19848 2.29871 2.61795 Alpha virt. eigenvalues -- 2.84240 2.85948 3.19068 3.97530 4.40488 Condensed to atoms (all electrons): 1 2 3 1 C 5.338651 0.466202 0.217348 2 N 0.466202 6.747947 0.054827 3 H 0.217348 0.054827 0.436649 Mulliken charges: 1 1 C -0.022200 2 N -0.268976 3 H 0.291176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268976 2 N -0.268976 APT charges: 1 1 C -0.228931 2 N -0.124797 3 H 0.353728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124797 2 N -0.124797 Electronic spatial extent (au): = 47.8912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3599 Y= 0.1810 Z= 0.0000 Tot= 1.3719 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6651 YY= -14.4542 ZZ= -12.0556 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3932 YY= -2.3959 ZZ= 0.0027 XY= -0.5370 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2834 YYY= -2.9172 ZZZ= 0.0000 XYY= -0.3745 XXY= -0.4987 XXZ= 0.0000 XZZ= -0.2731 YZZ= -0.3036 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4108 YYYY= -42.7047 ZZZZ= -11.3135 XXXY= -0.2988 XXXZ= 0.0000 YYYX= 0.1333 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7962 XXZZ= -4.3418 YYZZ= -8.4319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1104 N-N= 2.390574899312D+01 E-N=-2.647528259064D+02 KE= 9.255870140668D+01 Symmetry A' KE= 8.972653001133D+01 Symmetry A" KE= 2.832171395352D+00 Exact polarizability: 12.522 0.459 17.841 0.000 0.000 8.498 Approx polarizability: 12.497 -0.029 19.669 0.000 0.000 7.966 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 ----1309.9196 0.0012 0.0015 0.0015 4.8119 9.0894 Low frequencies --- 23.2222 2102.5342 2724.4098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6490162 2.5191670 0.0000000 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 -- -1309.9196 2102.5342 2724.4098 Red. masses -- 1.1700 11.4432 1.0608 Frc consts -- 1.1829 29.8045 4.6390 IR Inten -- 159.9005 3.0121 177.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 -0.03 0.70 0.00 0.07 0.01 0.00 2 7 0.07 -0.02 0.00 0.02 -0.62 0.00 0.01 0.00 0.00 3 1 -0.15 0.98 0.00 0.00 0.35 0.00 -0.99 -0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4.335533 33.375257 37.710790 X -0.039880 0.999204 0.000000 Y 0.999204 0.039880 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 19.97766 2.59515 2.29679 Rotational constants (GHZ): 416.26741 54.07423 47.85742 1 imaginary frequencies ignored. Zero-point vibrational energy 28871.5 (Joules/Mol) 6.90046 (Kcal/Mol) Vibrational temperatures: 3025.07 3919.81 (Kelvin) Zero-point correction= 0.010997 (Hartree/Particle) Thermal correction to Energy= 0.013830 Thermal correction to Enthalpy= 0.014774 Thermal correction to Gibbs Free Energy= -0.010014 Sum of electronic and zero-point Energies= -93.056472 Sum of electronic and thermal Energies= -93.053639 Sum of electronic and thermal Enthalpies= -93.052695 Sum of electronic and thermal Free Energies= -93.077482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.678 5.970 52.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.889 2.981 16.352 Vibrational 6.901 0.009 0.001 Q Log10(Q) Ln(Q) Total Bot 0.403670D+05 4.606026 10.605767 Total V=0 0.461418D+10 9.664094 22.252400 Vib (Bot) 0.874882D-05 -5.058050 -11.646592 Vib (V=0) 0.100004D+01 0.000018 0.000041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.836205D+03 2.922313 6.728874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031992 0.000000000 0.000015144 2 7 0.000009452 0.000000000 -0.000012388 3 1 -0.000041444 0.000000000 -0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041444 RMS 0.000018917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040409 RMS 0.000027341 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 1.11251 R2 -0.01557 0.25664 A1 0.06599 0.12959 -0.21159 ITU= 0 Eigenvalues --- -0.24844 0.29011 1.11589 Eigenvectors required to have negative eigenvalues: A1 R2 R1 1 -0.96706 0.24965 0.04974 Angle between quadratic step and forces= 29.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26059 -0.00001 0.00000 -0.00001 -0.00001 2.26057 R2 2.22412 -0.00004 0.00000 -0.00016 -0.00016 2.22396 A1 1.27134 -0.00002 0.00000 0.00000 0.00000 1.27134 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.280405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1963 -DE/DX = 0.0 ! ! R2 R(1,3) 1.177 -DE/DX = 0.0 ! ! A1 A(2,1,3) 72.8422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RMP2-FC\6-31G(d)\C1H1N1\ZDANOVSKAIA\26-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\HCN Transition State\\0,1\C,0.0000694682,0.,-0.0000504903\N,- 0.0000911982,0.,1.1962009094\H,1.12459673,0.,0.3473065809\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-92.7912603\MP2=-93.0674684\RMSD=1.471e-09 \RMSF=1.892e-05\ZeroPoint=0.0109966\Thermal=0.0138295\Dipole=0.5379914 ,0.,-0.0857101\DipoleDeriv=-0.293486,0.,-0.0575638,0.,-0.141728,0.,0.1 027959,0.,-0.2515794,-0.1193247,0.,0.1646537,0.,-0.1114227,0.,-0.14368 71,0.,-0.1436431,0.4128107,0.,-0.10709,0.,0.2531507,0.,0.0408911,0.,0. 3952225\Polar=12.5216188,0.,8.4978859,0.4587433,0.,17.8415105\PG=CS [S G(C1H1N1)]\NImag=1\\0.13732856,0.,0.00001739,-0.05627758,0.,0.99706752 ,0.08374293,0.,0.08646458,-0.04139191,0.,-0.00000232,0.,0.,0.00000676, 0.03546834,0.,-1.07955314,-0.02934073,0.,1.11250354,-0.22107149,0.,-0. 03018699,-0.04235102,0.,-0.00612761,0.26342251,0.,-0.00001507,0.,0.,-0 .00000444,0.,0.,0.00001950,0.02080924,0.,0.08248562,-0.05712385,0.,-0. 03295040,0.03631460,0.,-0.04953522\\-0.00003199,0.,-0.00001514,-0.0000 0945,0.,0.00001239,0.00004144,0.,0.00000276\\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:50:10 2019.