Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350898/Gau-13339.inp" -scrdir="/scratch/webmo-13362/350898/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13340. 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 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #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; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.34168 B2 1.34168 B3 1.34222 B4 1.34447 B5 1.34222 B6 1.10382 B7 1.37792 B8 1.01951 B9 1.01951 B10 1.10382 B11 1.10394 B12 1.10388 B13 1.10394 A1 119.66729 A2 119.99712 A3 120.87234 A4 119.99712 A5 119.32616 A6 120.70274 A7 114.55389 A8 114.55389 A9 119.8015 A10 120.04618 A11 120.16633 A12 119.95669 D1 0.04815 D2 0.10312 D3 -0.04815 D4 179.93237 D5 179.84951 D6 -155.48565 D7 -24.10604 D8 179.78631 D9 -179.93592 D10 -179.97447 D11 179.91284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3422 estimate D2E/DX2 ! ! R3 R(1,14) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3417 estimate D2E/DX2 ! ! R5 R(2,13) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3422 estimate D2E/DX2 ! ! R7 R(3,12) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3445 estimate D2E/DX2 ! ! R9 R(4,11) 1.1038 estimate D2E/DX2 ! ! R10 R(5,6) 1.3445 estimate D2E/DX2 ! ! R11 R(5,8) 1.3779 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.0195 estimate D2E/DX2 ! ! R14 R(8,10) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9971 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9567 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0462 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6673 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.1663 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1663 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9971 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9567 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0462 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8723 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.3262 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.8015 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5933 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.7027 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7027 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8723 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.3262 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.8015 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.5539 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.5539 estimate D2E/DX2 ! ! A21 A(9,8,10) 111.9758 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0482 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9745 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9128 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.0135 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1031 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9324 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.9359 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -0.0286 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0482 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.9128 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9745 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0135 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1031 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9324 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9359 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0286 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2494 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.8495 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.7863 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.1861 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.2494 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.7863 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.8495 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.1861 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 24.106 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 155.4856 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -155.4856 estimate D2E/DX2 ! ! D28 D(6,5,8,10) -24.106 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.341676 3 6 0 1.165801 0.000000 2.005756 4 6 0 2.324249 0.000977 1.327849 5 6 0 2.336843 0.004041 -0.016563 6 6 0 1.162431 0.000977 -0.671052 7 1 0 1.149507 -0.000170 -1.774792 8 7 0 3.528152 0.001923 -0.708984 9 1 0 4.318592 -0.380482 -0.190941 10 1 0 3.469255 -0.380482 -1.652222 11 1 0 3.276907 -0.000170 1.885389 12 1 0 1.171378 -0.001455 3.109681 13 1 0 -0.954381 -0.001227 1.896389 14 1 0 -0.956456 -0.001455 -0.551247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341676 0.000000 3 C 2.319946 1.341676 0.000000 4 C 2.676810 2.324290 1.342222 0.000000 5 C 2.336906 2.702899 2.336906 1.344474 0.000000 6 C 1.342222 2.324290 2.676810 2.312017 1.344474 7 H 2.114534 3.321707 3.780583 3.317589 2.121593 8 N 3.598683 4.080817 3.598683 2.366024 1.377921 9 H 4.339524 4.598252 3.861390 2.535674 2.026227 10 H 3.861390 4.598252 4.339524 3.215178 2.026227 11 H 3.780583 3.321707 2.114534 1.103816 2.121593 12 H 3.322987 2.120842 1.103940 2.122273 3.336426 13 H 2.123002 1.103880 2.123002 3.327560 3.806780 14 H 1.103940 2.120842 3.322987 3.780745 3.336426 6 7 8 9 10 6 C 0.000000 7 H 1.103816 0.000000 8 N 2.366024 2.606511 0.000000 9 H 3.215178 3.563190 1.019509 0.000000 10 H 2.535674 2.353911 1.019509 1.690181 0.000000 11 H 3.317589 4.233528 2.606511 2.353911 3.563190 12 H 3.780745 4.884522 4.487382 4.576323 5.300908 13 H 3.327560 4.231302 5.184697 5.683752 5.683752 14 H 2.122273 2.435599 4.487382 5.300908 4.576323 11 12 13 14 11 H 0.000000 12 H 2.435599 0.000000 13 H 4.231302 2.447637 0.000000 14 H 4.884522 4.234392 2.447637 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015145 -1.132640 1.159973 2 6 0 0.015635 -1.806848 0.000000 3 6 0 0.015145 -1.132640 -1.159973 4 6 0 0.015145 0.209576 -1.156009 5 6 0 0.017709 0.896051 0.000000 6 6 0 0.015145 0.209576 1.156009 7 1 0 0.013602 0.753044 2.116764 8 7 0 0.014588 2.273968 0.000000 9 1 0 -0.368125 2.696759 -0.845091 10 1 0 -0.368125 2.696759 0.845091 11 1 0 0.013602 0.753044 -2.116764 12 1 0 0.014090 -1.682555 -2.117196 13 1 0 0.015211 -2.910728 0.000000 14 1 0 0.014090 -1.682555 2.117196 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0065504 2.7556675 1.8927941 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.2013910858 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 2.69D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (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'. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -285.713530523 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.9990 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.12201525D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4393018787D-01 E2= -0.1226420655D+00 alpha-beta T2 = 0.2287288092D+00 E2= -0.6709369302D+00 beta-beta T2 = 0.4393018787D-01 E2= -0.1226420655D+00 ANorm= 0.1147427202D+01 E2 = -0.9162210612D+00 EUMP2 = -0.28662975158419D+03 IDoAtm=11111111111111 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=4.50D-03 Max=6.88D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-04 Max=7.38D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=3.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.14D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.54D-05 Max=2.90D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.36D-06 Max=1.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.66D-06 Max=1.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.52D-07 Max=4.29D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.70D-08 Max=9.25D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.07D-08 Max=5.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.75D-09 Max=5.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.38D-10 Max=7.84D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.31D-10 Max=1.97D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.54D-11 Max=4.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (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 -- -15.56056 -11.25581 -11.21919 -11.21912 -11.20793 Alpha occ. eigenvalues -- -11.20791 -11.20348 -1.23087 -1.14569 -1.02114 Alpha occ. eigenvalues -- -0.99287 -0.83373 -0.81147 -0.70855 -0.68347 Alpha occ. eigenvalues -- -0.63736 -0.59798 -0.59187 -0.57544 -0.54444 Alpha occ. eigenvalues -- -0.49764 -0.48001 -0.45008 -0.34008 -0.29413 Alpha virt. eigenvalues -- 0.16063 0.18097 0.22577 0.24310 0.26861 Alpha virt. eigenvalues -- 0.31154 0.31574 0.34610 0.35577 0.40909 Alpha virt. eigenvalues -- 0.46566 0.50471 0.53079 0.55818 0.56338 Alpha virt. eigenvalues -- 0.66493 0.73739 0.75119 0.78361 0.81907 Alpha virt. eigenvalues -- 0.82806 0.83096 0.83449 0.85320 0.86281 Alpha virt. eigenvalues -- 0.88034 0.89911 0.91974 0.93105 0.98016 Alpha virt. eigenvalues -- 1.02785 1.05826 1.09281 1.09428 1.10163 Alpha virt. eigenvalues -- 1.13353 1.17439 1.18819 1.19276 1.24241 Alpha virt. eigenvalues -- 1.25255 1.25531 1.30110 1.34307 1.38472 Alpha virt. eigenvalues -- 1.40420 1.49387 1.49495 1.52549 1.58665 Alpha virt. eigenvalues -- 1.65300 1.72276 1.72599 1.79292 1.80533 Alpha virt. eigenvalues -- 1.81434 1.81806 2.05938 2.14414 2.16344 Alpha virt. eigenvalues -- 2.21021 2.22925 2.27416 2.31352 2.32884 Alpha virt. eigenvalues -- 2.44232 2.48419 2.49104 2.52284 2.57378 Alpha virt. eigenvalues -- 2.58086 2.63210 2.67854 2.70390 2.81482 Alpha virt. eigenvalues -- 2.84769 2.87671 2.94525 2.96897 3.13213 Alpha virt. eigenvalues -- 3.14769 3.18156 3.20685 3.27952 3.30054 Alpha virt. eigenvalues -- 3.56057 3.96876 4.28605 4.56538 4.57066 Alpha virt. eigenvalues -- 4.58430 4.77983 4.81499 5.18502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837040 0.568780 -0.036414 -0.050173 -0.027100 0.561466 2 C 0.568780 4.910605 0.568780 -0.052466 -0.039977 -0.052466 3 C -0.036414 0.568780 4.837040 0.561466 -0.027100 -0.050173 4 C -0.050173 -0.052466 0.561466 4.973670 0.588754 -0.045115 5 C -0.027100 -0.039977 -0.027100 0.588754 4.412522 0.588754 6 C 0.561466 -0.052466 -0.050173 -0.045115 0.588754 4.973670 7 H -0.025910 0.002865 0.000285 0.003387 -0.037074 0.374703 8 N 0.003506 0.000499 0.003506 -0.072249 0.297236 -0.072249 9 H -0.000118 0.000008 0.000090 -0.004792 -0.031854 0.004261 10 H 0.000090 0.000008 -0.000118 0.004261 -0.031854 -0.004792 11 H 0.000285 0.002865 -0.025910 0.374703 -0.037074 0.003387 12 H 0.002777 -0.029605 0.378550 -0.029112 0.001502 0.000557 13 H -0.031163 0.380514 -0.031163 0.002855 0.000612 0.002855 14 H 0.378550 -0.029605 0.002777 0.000557 0.001502 -0.029112 7 8 9 10 11 12 1 C -0.025910 0.003506 -0.000118 0.000090 0.000285 0.002777 2 C 0.002865 0.000499 0.000008 0.000008 0.002865 -0.029605 3 C 0.000285 0.003506 0.000090 -0.000118 -0.025910 0.378550 4 C 0.003387 -0.072249 -0.004792 0.004261 0.374703 -0.029112 5 C -0.037074 0.297236 -0.031854 -0.031854 -0.037074 0.001502 6 C 0.374703 -0.072249 0.004261 -0.004792 0.003387 0.000557 7 H 0.496833 -0.004049 -0.000041 0.003740 -0.000150 0.000015 8 N -0.004049 7.092926 0.333107 0.333107 -0.004049 -0.000105 9 H -0.000041 0.333107 0.359892 -0.022235 0.003740 -0.000009 10 H 0.003740 0.333107 -0.022235 0.359892 -0.000041 0.000003 11 H -0.000150 -0.004049 0.003740 -0.000041 0.496833 -0.002825 12 H 0.000015 -0.000105 -0.000009 0.000003 -0.002825 0.483484 13 H -0.000144 0.000005 0.000000 0.000000 -0.000144 -0.002567 14 H -0.002825 -0.000105 0.000003 -0.000009 0.000015 -0.000144 13 14 1 C -0.031163 0.378550 2 C 0.380514 -0.029605 3 C -0.031163 0.002777 4 C 0.002855 0.000557 5 C 0.000612 0.001502 6 C 0.002855 -0.029112 7 H -0.000144 -0.002825 8 N 0.000005 -0.000105 9 H 0.000000 0.000003 10 H 0.000000 -0.000009 11 H -0.000144 0.000015 12 H -0.002567 -0.000144 13 H 0.493026 -0.002567 14 H -0.002567 0.483484 Mulliken charges: 1 1 C -0.181617 2 C -0.230807 3 C -0.181617 4 C -0.255747 5 C 0.341150 6 C -0.255747 7 H 0.188366 8 N -0.911085 9 H 0.357948 10 H 0.357948 11 H 0.188366 12 H 0.197479 13 H 0.187882 14 H 0.197479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015863 2 C -0.042924 3 C 0.015863 4 C -0.067381 5 C 0.341150 6 C -0.067381 8 N -0.195189 Electronic spatial extent (au): = 652.5448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2822 Y= 0.8204 Z= 0.0000 Tot= 1.5222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7193 YY= -36.0880 ZZ= -36.2271 XY= -3.8883 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3745 YY= 3.2568 ZZ= 3.1177 XY= -3.8883 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3145 YYY= 11.3358 ZZZ= 0.0000 XYY= -11.1802 XXY= 3.0318 XXZ= 0.0000 XZZ= -1.0340 YZZ= 4.9316 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.6432 YYYY= -481.8676 ZZZZ= -263.6885 XXXY= 1.8625 XXXZ= 0.0000 YYYX= -27.9334 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.7989 XXZZ= -61.3827 YYZZ= -113.4719 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6286 N-N= 2.792013910858D+02 E-N=-1.225208850935D+03 KE= 2.860006279952D+02 Symmetry A' KE= 2.028389532084D+02 Symmetry A" KE= 8.316167478680D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.057621107 0.001015717 -0.034606850 2 6 -0.066775937 -0.000075220 0.038812044 3 6 0.001550083 0.001015717 0.067196899 4 6 0.058389993 0.001187047 0.043122699 5 6 0.037548536 -0.007425928 -0.021824260 6 6 -0.008569054 0.001187047 -0.072080023 7 1 0.001385294 -0.000077621 0.008546187 8 7 0.023945621 0.001697023 -0.013917865 9 1 -0.004142192 0.000950040 -0.004524821 10 1 0.001881451 0.000950040 0.005838827 11 1 -0.006740234 -0.000077621 -0.005433746 12 1 0.000905077 -0.000122919 -0.010207797 13 1 0.008924790 -0.000100401 -0.005187338 14 1 0.009317679 -0.000122919 0.004266045 ------------------------------------------------------------------- Cartesian Forces: Max 0.072080023 RMS 0.026185602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065668436 RMS 0.019873656 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01984 0.02560 0.02827 0.02837 0.02839 Eigenvalues --- 0.02848 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04640 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23479 0.24999 0.33250 0.33250 0.33257 Eigenvalues --- 0.33264 0.33264 0.44416 0.44416 0.49484 Eigenvalues --- 0.50002 0.50278 0.56308 0.56533 0.56710 Eigenvalues --- 0.56808 RFO step: Lambda=-4.19051452D-02 EMin= 1.98383659D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05062872 RMS(Int)= 0.00024115 Iteration 2 RMS(Cart)= 0.00017103 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003399 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53540 0.06264 0.00000 0.10245 0.10241 2.63781 R2 2.53643 0.05996 0.00000 0.09846 0.09846 2.63489 R3 2.08615 -0.01020 0.00000 -0.02725 -0.02725 2.05889 R4 2.53540 0.06264 0.00000 0.10245 0.10241 2.63781 R5 2.08603 -0.01032 0.00000 -0.02757 -0.02757 2.05847 R6 2.53643 0.05996 0.00000 0.09846 0.09846 2.63489 R7 2.08615 -0.01020 0.00000 -0.02725 -0.02725 2.05889 R8 2.54069 0.06567 0.00000 0.10892 0.10895 2.64964 R9 2.08591 -0.00856 0.00000 -0.02286 -0.02286 2.06305 R10 2.54069 0.06567 0.00000 0.10892 0.10895 2.64964 R11 2.60389 0.02508 0.00000 0.04672 0.04672 2.65061 R12 2.08591 -0.00856 0.00000 -0.02286 -0.02286 2.06305 R13 1.92659 -0.00587 0.00000 -0.01207 -0.01207 1.91452 R14 1.92659 -0.00587 0.00000 -0.01207 -0.01207 1.91452 A1 2.09434 0.00233 0.00000 0.00837 0.00835 2.10270 A2 2.09364 -0.00017 0.00000 0.00076 0.00077 2.09441 A3 2.09520 -0.00216 0.00000 -0.00913 -0.00912 2.08608 A4 2.08859 -0.00220 0.00000 -0.00941 -0.00946 2.07913 A5 2.09730 0.00110 0.00000 0.00471 0.00473 2.10203 A6 2.09730 0.00110 0.00000 0.00471 0.00473 2.10203 A7 2.09434 0.00233 0.00000 0.00837 0.00835 2.10270 A8 2.09364 -0.00017 0.00000 0.00076 0.00077 2.09441 A9 2.09520 -0.00216 0.00000 -0.00913 -0.00912 2.08608 A10 2.10962 -0.00064 0.00000 -0.00205 -0.00201 2.10762 A11 2.08263 0.00166 0.00000 0.00766 0.00764 2.09027 A12 2.09093 -0.00102 0.00000 -0.00561 -0.00564 2.08529 A13 2.06984 -0.00118 0.00000 -0.00320 -0.00322 2.06662 A14 2.10666 0.00059 0.00000 0.00168 0.00153 2.10819 A15 2.10666 0.00059 0.00000 0.00168 0.00153 2.10819 A16 2.10962 -0.00064 0.00000 -0.00205 -0.00201 2.10762 A17 2.08263 0.00166 0.00000 0.00766 0.00764 2.09027 A18 2.09093 -0.00102 0.00000 -0.00561 -0.00564 2.08529 A19 1.99934 0.00093 0.00000 0.00254 0.00253 2.00187 A20 1.99934 0.00093 0.00000 0.00254 0.00253 2.00187 A21 1.95435 -0.00216 0.00000 -0.01375 -0.01376 1.94059 D1 -0.00084 0.00020 0.00000 0.00300 0.00300 0.00216 D2 -3.14115 0.00007 0.00000 0.00100 0.00100 -3.14015 D3 3.14007 0.00016 0.00000 0.00244 0.00244 -3.14068 D4 -0.00024 0.00003 0.00000 0.00044 0.00044 0.00020 D5 -0.00180 0.00005 0.00000 0.00091 0.00090 -0.00090 D6 3.14041 0.00030 0.00000 0.00435 0.00436 -3.13842 D7 3.14047 0.00009 0.00000 0.00147 0.00146 -3.14125 D8 -0.00050 0.00034 0.00000 0.00491 0.00491 0.00442 D9 0.00084 -0.00020 0.00000 -0.00300 -0.00300 -0.00216 D10 -3.14007 -0.00016 0.00000 -0.00244 -0.00244 3.14068 D11 3.14115 -0.00007 0.00000 -0.00100 -0.00100 3.14015 D12 0.00024 -0.00003 0.00000 -0.00044 -0.00044 -0.00020 D13 0.00180 -0.00005 0.00000 -0.00091 -0.00090 0.00090 D14 -3.14041 -0.00030 0.00000 -0.00435 -0.00436 3.13842 D15 -3.14047 -0.00009 0.00000 -0.00147 -0.00146 3.14125 D16 0.00050 -0.00034 0.00000 -0.00491 -0.00491 -0.00442 D17 -0.00435 0.00030 0.00000 0.00474 0.00474 0.00038 D18 -3.13897 -0.00159 0.00000 -0.02319 -0.02317 3.12105 D19 3.13786 0.00055 0.00000 0.00819 0.00818 -3.13715 D20 0.00325 -0.00134 0.00000 -0.01974 -0.01973 -0.01648 D21 0.00435 -0.00030 0.00000 -0.00474 -0.00474 -0.00038 D22 -3.13786 -0.00055 0.00000 -0.00819 -0.00818 3.13715 D23 3.13897 0.00159 0.00000 0.02319 0.02317 -3.12105 D24 -0.00325 0.00134 0.00000 0.01974 0.01973 0.01648 D25 0.42073 0.00164 0.00000 0.02196 0.02198 0.44271 D26 2.71374 0.00028 0.00000 0.00655 0.00657 2.72031 D27 -2.71374 -0.00028 0.00000 -0.00655 -0.00657 -2.72031 D28 -0.42073 -0.00164 0.00000 -0.02196 -0.02198 -0.44271 Item Value Threshold Converged? Maximum Force 0.065668 0.000450 NO RMS Force 0.019874 0.000300 NO Maximum Displacement 0.123681 0.001800 NO RMS Displacement 0.050612 0.001200 NO Predicted change in Energy=-2.250145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058604 0.001403 -0.016279 2 6 0 -0.065203 0.004288 1.379574 3 6 0 1.150940 0.001403 2.064735 4 6 0 2.356878 -0.006882 1.364886 5 6 0 2.372267 -0.011385 -0.037152 6 6 0 1.146399 -0.006882 -0.717737 7 1 0 1.138014 -0.006052 -1.809424 8 7 0 3.584868 0.005031 -0.741949 9 1 0 4.374783 -0.375360 -0.234256 10 1 0 3.534705 -0.375360 -1.679607 11 1 0 3.301310 -0.006052 1.912517 12 1 0 1.162440 0.004460 3.154190 13 1 0 -1.006963 0.009403 1.926951 14 1 0 -0.999554 0.004460 -0.565511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395872 0.000000 3 C 2.406993 1.395872 0.000000 4 C 2.782488 2.422151 1.394325 0.000000 5 C 2.430994 2.819329 2.430994 1.402130 0.000000 6 C 1.394325 2.422151 2.782488 2.408854 1.402130 7 H 2.155764 3.408452 3.874187 3.400276 2.159712 8 N 3.715036 4.221834 3.715036 2.438618 1.402644 9 H 4.454703 4.739415 3.977496 2.600956 2.044847 10 H 3.977496 4.739415 4.454703 3.285117 2.044847 11 H 3.874187 3.408452 2.155764 1.091720 2.159712 12 H 3.397474 2.157862 1.089520 2.151376 3.413003 13 H 2.162312 1.089293 2.162312 3.410514 3.908622 14 H 1.089520 2.157862 3.397474 3.871976 3.413003 6 7 8 9 10 6 C 0.000000 7 H 1.091720 0.000000 8 N 2.438618 2.669591 0.000000 9 H 3.285117 3.618593 1.013122 0.000000 10 H 2.600956 2.428449 1.013122 1.671757 0.000000 11 H 3.400276 4.304961 2.669591 2.428449 3.618593 12 H 3.871976 4.963685 4.587816 4.684547 5.397916 13 H 3.410514 4.308325 5.311116 5.812233 5.812233 14 H 2.151376 2.473182 4.587816 5.397916 4.684547 11 12 13 14 11 H 0.000000 12 H 2.473182 0.000000 13 H 4.308325 2.492478 0.000000 14 H 4.963685 4.302370 2.492478 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010785 -1.173072 1.203496 2 6 0 0.009467 -1.880215 0.000000 3 6 0 0.010785 -1.173072 -1.203496 4 6 0 0.010785 0.221254 -1.204427 5 6 0 0.010548 0.939114 0.000000 6 6 0 0.010785 0.221254 1.204427 7 1 0 0.014832 0.762576 2.152480 8 7 0 0.035299 2.341539 0.000000 9 1 0 -0.342543 2.771607 -0.835878 10 1 0 -0.342543 2.771607 0.835878 11 1 0 0.014832 0.762576 -2.152480 12 1 0 0.010647 -1.710602 -2.151185 13 1 0 0.008109 -2.969508 0.000000 14 1 0 0.010647 -1.710602 2.151185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6213233 2.5827083 1.7727753 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9118689917 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.91D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002890 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -285.728813250 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0023 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4533237326D-01 E2= -0.1225260437D+00 alpha-beta T2 = 0.2377024019D+00 E2= -0.6760920682D+00 beta-beta T2 = 0.4533237326D-01 E2= -0.1225260437D+00 ANorm= 0.1152548111D+01 E2 = -0.9211441556D+00 EUMP2 = -0.28664995740583D+03 IDoAtm=11111111111111 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=4.77D-03 Max=8.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.18D-04 Max=8.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=3.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.89D-06 Max=1.33D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.14D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-07 Max=1.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.04D-08 Max=7.64D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.60D-09 Max=7.43D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.54D-09 Max=2.56D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.74D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=9.55D-11 Max=7.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000360371 0.000490543 -0.000029909 2 6 -0.002156926 0.000077222 0.001253666 3 6 -0.000152382 0.000490543 0.000327935 4 6 0.003037896 0.000935257 0.002778184 5 6 -0.000406235 -0.005526545 0.000236115 6 6 -0.000910358 0.000935257 -0.004014768 7 1 0.000278527 -0.000136614 0.001727807 8 7 -0.000154910 0.005282502 0.000090038 9 1 -0.000590039 -0.001085040 0.000429233 10 1 -0.000665014 -0.001085040 0.000300239 11 1 -0.001363456 -0.000136614 -0.001097217 12 1 0.000463990 -0.000095762 -0.001356665 13 1 0.001570793 -0.000049947 -0.000912989 14 1 0.001408483 -0.000095762 0.000268331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526545 RMS 0.001678525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817064 RMS 0.000791697 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-02 DEPred=-2.25D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1569D-01 Trust test= 8.98D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02561 0.02827 0.02837 0.02840 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04674 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21992 0.22000 Eigenvalues --- 0.23473 0.24994 0.33086 0.33250 0.33255 Eigenvalues --- 0.33262 0.33264 0.44416 0.44435 0.49656 Eigenvalues --- 0.50391 0.50714 0.56308 0.56604 0.56807 Eigenvalues --- 0.60685 RFO step: Lambda=-4.04750859D-04 EMin= 1.98383659D-02 Quartic linear search produced a step of 0.01133. Iteration 1 RMS(Cart)= 0.00847360 RMS(Int)= 0.00018060 Iteration 2 RMS(Cart)= 0.00015172 RMS(Int)= 0.00012405 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012405 ClnCor: largest displacement from symmetrization is 1.33D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63781 0.00056 0.00116 0.00029 0.00141 2.63923 R2 2.63489 -0.00044 0.00112 -0.00143 -0.00031 2.63458 R3 2.05889 -0.00135 -0.00031 -0.00394 -0.00425 2.05464 R4 2.63781 0.00056 0.00116 0.00029 0.00141 2.63923 R5 2.05847 -0.00182 -0.00031 -0.00535 -0.00567 2.05280 R6 2.63489 -0.00044 0.00112 -0.00143 -0.00031 2.63458 R7 2.05889 -0.00135 -0.00031 -0.00394 -0.00425 2.05464 R8 2.64964 0.00042 0.00123 0.00010 0.00138 2.65102 R9 2.06305 -0.00173 -0.00026 -0.00512 -0.00538 2.05767 R10 2.64964 0.00042 0.00123 0.00010 0.00138 2.65102 R11 2.65061 -0.00159 0.00053 -0.00355 -0.00302 2.64759 R12 2.06305 -0.00173 -0.00026 -0.00512 -0.00538 2.05767 R13 1.91452 0.00016 -0.00014 0.00044 0.00031 1.91483 R14 1.91452 0.00016 -0.00014 0.00044 0.00031 1.91483 A1 2.10270 0.00040 0.00009 0.00183 0.00193 2.10462 A2 2.09441 0.00029 0.00001 0.00217 0.00218 2.09658 A3 2.08608 -0.00069 -0.00010 -0.00400 -0.00410 2.08198 A4 2.07913 -0.00004 -0.00011 -0.00022 -0.00037 2.07876 A5 2.10203 0.00002 0.00005 0.00011 0.00018 2.10221 A6 2.10203 0.00002 0.00005 0.00011 0.00018 2.10221 A7 2.10270 0.00040 0.00009 0.00183 0.00193 2.10462 A8 2.09441 0.00029 0.00001 0.00217 0.00218 2.09658 A9 2.08608 -0.00069 -0.00010 -0.00400 -0.00410 2.08198 A10 2.10762 -0.00118 -0.00002 -0.00507 -0.00501 2.10260 A11 2.09027 0.00086 0.00009 0.00422 0.00427 2.09454 A12 2.08529 0.00032 -0.00006 0.00084 0.00073 2.08602 A13 2.06662 0.00161 -0.00004 0.00670 0.00649 2.07311 A14 2.10819 -0.00082 0.00002 -0.00375 -0.00408 2.10411 A15 2.10819 -0.00082 0.00002 -0.00375 -0.00408 2.10411 A16 2.10762 -0.00118 -0.00002 -0.00507 -0.00501 2.10260 A17 2.09027 0.00086 0.00009 0.00422 0.00427 2.09454 A18 2.08529 0.00032 -0.00006 0.00084 0.00073 2.08602 A19 2.00187 -0.00136 0.00003 -0.01576 -0.01606 1.98582 A20 2.00187 -0.00136 0.00003 -0.01576 -0.01606 1.98582 A21 1.94059 0.00050 -0.00016 -0.00743 -0.00810 1.93249 D1 0.00216 0.00007 0.00003 0.00292 0.00295 0.00511 D2 -3.14015 0.00002 0.00001 0.00070 0.00071 -3.13943 D3 -3.14068 0.00006 0.00003 0.00281 0.00283 -3.13784 D4 0.00020 0.00001 0.00000 0.00059 0.00059 0.00080 D5 -0.00090 0.00006 0.00001 0.00290 0.00291 0.00201 D6 -3.13842 0.00016 0.00005 0.00594 0.00599 -3.13243 D7 -3.14125 0.00007 0.00002 0.00301 0.00302 -3.13823 D8 0.00442 0.00016 0.00006 0.00605 0.00611 0.01052 D9 -0.00216 -0.00007 -0.00003 -0.00292 -0.00295 -0.00511 D10 3.14068 -0.00006 -0.00003 -0.00281 -0.00283 3.13784 D11 3.14015 -0.00002 -0.00001 -0.00070 -0.00071 3.13943 D12 -0.00020 -0.00001 0.00000 -0.00059 -0.00059 -0.00080 D13 0.00090 -0.00006 -0.00001 -0.00290 -0.00291 -0.00201 D14 3.13842 -0.00016 -0.00005 -0.00594 -0.00599 3.13243 D15 3.14125 -0.00007 -0.00002 -0.00301 -0.00302 3.13823 D16 -0.00442 -0.00016 -0.00006 -0.00605 -0.00611 -0.01052 D17 0.00038 0.00019 0.00005 0.00855 0.00865 0.00903 D18 3.12105 -0.00094 -0.00026 -0.03521 -0.03551 3.08554 D19 -3.13715 0.00028 0.00009 0.01158 0.01171 -3.12544 D20 -0.01648 -0.00084 -0.00022 -0.03219 -0.03245 -0.04893 D21 -0.00038 -0.00019 -0.00005 -0.00855 -0.00865 -0.00903 D22 3.13715 -0.00028 -0.00009 -0.01158 -0.01171 3.12544 D23 -3.12105 0.00094 0.00026 0.03521 0.03551 -3.08554 D24 0.01648 0.00084 0.00022 0.03219 0.03245 0.04893 D25 0.44271 0.00155 0.00025 0.04358 0.04355 0.48626 D26 2.72031 -0.00043 0.00007 0.00111 0.00128 2.72159 D27 -2.72031 0.00043 -0.00007 -0.00111 -0.00128 -2.72159 D28 -0.44271 -0.00155 -0.00025 -0.04358 -0.04355 -0.48626 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.034241 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.991352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057466 0.000888 -0.017534 2 6 0 -0.064315 0.006108 1.379058 3 6 0 1.152594 0.000888 2.064368 4 6 0 2.359549 -0.015530 1.366747 5 6 0 2.370285 -0.029504 -0.036000 6 6 0 1.146105 -0.015530 -0.720978 7 1 0 1.140579 -0.010831 -1.809829 8 7 0 3.580781 0.021591 -0.739574 9 1 0 4.365516 -0.369181 -0.231405 10 1 0 3.527640 -0.369181 -1.672966 11 1 0 3.302932 -0.010831 1.910488 12 1 0 1.166668 0.008352 3.151520 13 1 0 -1.003447 0.016885 1.924907 14 1 0 -0.995142 0.008352 -0.567864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396619 0.000000 3 C 2.408021 1.396619 0.000000 4 C 2.785402 2.423992 1.394162 0.000000 5 C 2.428012 2.816192 2.428012 1.402857 0.000000 6 C 1.394162 2.423992 2.785402 2.414755 1.402857 7 H 2.155869 3.408967 3.874233 3.402432 2.158470 8 N 3.709261 4.216108 3.709261 2.435030 1.401045 9 H 4.443587 4.728407 3.966156 2.589027 2.033349 10 H 3.966156 4.728407 4.443587 3.275570 2.033349 11 H 3.874233 3.408967 2.155869 1.088875 2.158470 12 H 3.397274 2.157996 1.087269 2.146847 3.407406 13 H 2.160605 1.086294 2.160605 3.409154 3.902483 14 H 1.087269 2.157996 3.397274 3.872627 3.407406 6 7 8 9 10 6 C 0.000000 7 H 1.088875 0.000000 8 N 2.435030 2.664785 0.000000 9 H 3.275570 3.608331 1.013285 0.000000 10 H 2.589027 2.417686 1.013285 1.667372 0.000000 11 H 3.402432 4.303083 2.664785 2.417686 3.608331 12 H 3.872627 4.961455 4.579163 4.671118 5.384458 13 H 3.409154 4.306492 5.302323 5.798662 5.798662 14 H 2.146847 2.470658 4.579163 5.384458 4.671118 11 12 13 14 11 H 0.000000 12 H 2.470658 0.000000 13 H 4.306492 2.492799 0.000000 14 H 4.961455 4.302004 2.492799 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004921 -1.171416 1.204010 2 6 0 0.001806 -1.879155 0.000000 3 6 0 0.004921 -1.171416 -1.204010 4 6 0 0.004921 0.222742 -1.207378 5 6 0 -0.000641 0.937037 0.000000 6 6 0 0.004921 0.222742 1.207378 7 1 0 0.016007 0.765032 2.151542 8 7 0 0.066939 2.336451 0.000000 9 1 0 -0.318823 2.764120 -0.833686 10 1 0 -0.318823 2.764120 0.833686 11 1 0 0.016007 0.765032 -2.151542 12 1 0 0.006094 -1.705606 -2.151002 13 1 0 -0.000210 -2.965447 0.000000 14 1 0 0.006094 -1.705606 2.151002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6090487 2.5910880 1.7756579 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.0430817864 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.95D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003436 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -285.729113670 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4533449921D-01 E2= -0.1225330993D+00 alpha-beta T2 = 0.2376190204D+00 E2= -0.6760129392D+00 beta-beta T2 = 0.4533449921D-01 E2= -0.1225330993D+00 ANorm= 0.1152513782D+01 E2 = -0.9210791379D+00 EUMP2 = -0.28665019280821D+03 IDoAtm=11111111111111 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=4.77D-03 Max=8.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.21D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=3.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=1.37D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.90D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.86D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.12D-06 Max=2.11D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.10D-07 Max=4.78D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-07 Max=1.17D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.09D-08 Max=7.61D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.85D-09 Max=7.57D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-09 Max=2.68D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.88D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.08D-10 Max=1.09D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.97D-11 Max=2.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000433878 -0.000263927 0.000475027 2 6 0.000405364 0.000261817 -0.000235609 3 6 -0.000198004 -0.000263927 -0.000612124 4 6 -0.000212354 0.000687487 -0.000026022 5 6 -0.002223689 -0.001409614 0.001292470 6 6 -0.000082496 0.000687487 0.000197397 7 1 0.000122295 -0.000210780 -0.000076657 8 7 0.001276087 0.002639994 -0.000741697 9 1 0.000584379 -0.000945312 0.000048315 10 1 0.000247265 -0.000945312 -0.000531690 11 1 0.000127140 -0.000210780 -0.000068322 12 1 -0.000029803 -0.000027696 0.000283699 13 1 -0.000188802 0.000028258 0.000109737 14 1 -0.000261261 -0.000027696 -0.000114524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639994 RMS 0.000737771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463602 RMS 0.000387488 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-04 DEPred=-1.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0007D-01 Trust test= 1.18D+00 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01984 0.02077 0.02802 0.02837 0.02849 Eigenvalues --- 0.02853 0.02856 0.02857 0.02860 0.02942 Eigenvalues --- 0.04248 0.15927 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16350 0.21970 0.22000 Eigenvalues --- 0.23629 0.24945 0.33202 0.33250 0.33257 Eigenvalues --- 0.33264 0.33996 0.44416 0.44654 0.50415 Eigenvalues --- 0.50676 0.54198 0.56307 0.56807 0.57478 Eigenvalues --- 0.61187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.92577160D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18062 -0.18062 Iteration 1 RMS(Cart)= 0.00255903 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00002795 RMS(Int)= 0.00005155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005155 ClnCor: largest displacement from symmetrization is 9.62D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 -0.00034 0.00026 -0.00059 -0.00034 2.63889 R2 2.63458 -0.00009 -0.00006 0.00001 -0.00005 2.63454 R3 2.05464 0.00028 -0.00077 0.00114 0.00037 2.05501 R4 2.63923 -0.00034 0.00026 -0.00059 -0.00034 2.63889 R5 2.05280 0.00022 -0.00102 0.00097 -0.00005 2.05274 R6 2.63458 -0.00009 -0.00006 0.00001 -0.00005 2.63454 R7 2.05464 0.00028 -0.00077 0.00114 0.00037 2.05501 R8 2.65102 -0.00021 0.00025 -0.00026 0.00000 2.65102 R9 2.05767 0.00008 -0.00097 0.00046 -0.00051 2.05716 R10 2.65102 -0.00021 0.00025 -0.00026 0.00000 2.65102 R11 2.64759 0.00246 -0.00055 0.00609 0.00555 2.65314 R12 2.05767 0.00008 -0.00097 0.00046 -0.00051 2.05716 R13 1.91483 0.00084 0.00006 0.00219 0.00225 1.91708 R14 1.91483 0.00084 0.00006 0.00219 0.00225 1.91708 A1 2.10462 0.00005 0.00035 0.00017 0.00052 2.10514 A2 2.09658 -0.00006 0.00039 -0.00046 -0.00007 2.09651 A3 2.08198 0.00001 -0.00074 0.00030 -0.00045 2.08153 A4 2.07876 -0.00002 -0.00007 -0.00021 -0.00029 2.07846 A5 2.10221 0.00001 0.00003 0.00011 0.00015 2.10236 A6 2.10221 0.00001 0.00003 0.00011 0.00015 2.10236 A7 2.10462 0.00005 0.00035 0.00017 0.00052 2.10514 A8 2.09658 -0.00006 0.00039 -0.00046 -0.00007 2.09651 A9 2.08198 0.00001 -0.00074 0.00030 -0.00045 2.08153 A10 2.10260 -0.00003 -0.00091 0.00014 -0.00075 2.10186 A11 2.09454 0.00014 0.00077 0.00083 0.00159 2.09612 A12 2.08602 -0.00011 0.00013 -0.00094 -0.00082 2.08520 A13 2.07311 -0.00002 0.00117 -0.00042 0.00070 2.07381 A14 2.10411 0.00001 -0.00074 0.00002 -0.00082 2.10329 A15 2.10411 0.00001 -0.00074 0.00002 -0.00082 2.10329 A16 2.10260 -0.00003 -0.00091 0.00014 -0.00075 2.10186 A17 2.09454 0.00014 0.00077 0.00083 0.00159 2.09612 A18 2.08602 -0.00011 0.00013 -0.00094 -0.00082 2.08520 A19 1.98582 -0.00010 -0.00290 -0.00375 -0.00680 1.97902 A20 1.98582 -0.00010 -0.00290 -0.00375 -0.00680 1.97902 A21 1.93249 -0.00051 -0.00146 -0.00917 -0.01089 1.92160 D1 0.00511 -0.00010 0.00053 -0.00416 -0.00362 0.00149 D2 -3.13943 -0.00003 0.00013 -0.00126 -0.00113 -3.14056 D3 -3.13784 -0.00006 0.00051 -0.00264 -0.00213 -3.13997 D4 0.00080 0.00001 0.00011 0.00026 0.00037 0.00116 D5 0.00201 0.00010 0.00053 0.00432 0.00485 0.00686 D6 -3.13243 -0.00004 0.00108 -0.00174 -0.00066 -3.13309 D7 -3.13823 0.00007 0.00055 0.00282 0.00336 -3.13487 D8 0.01052 -0.00007 0.00110 -0.00325 -0.00215 0.00837 D9 -0.00511 0.00010 -0.00053 0.00416 0.00362 -0.00149 D10 3.13784 0.00006 -0.00051 0.00264 0.00213 3.13997 D11 3.13943 0.00003 -0.00013 0.00126 0.00113 3.14056 D12 -0.00080 -0.00001 -0.00011 -0.00026 -0.00037 -0.00116 D13 -0.00201 -0.00010 -0.00053 -0.00432 -0.00485 -0.00686 D14 3.13243 0.00004 -0.00108 0.00174 0.00066 3.13309 D15 3.13823 -0.00007 -0.00055 -0.00282 -0.00336 3.13487 D16 -0.01052 0.00007 -0.00110 0.00325 0.00215 -0.00837 D17 0.00903 0.00010 0.00156 0.00435 0.00592 0.01496 D18 3.08554 -0.00008 -0.00641 -0.00246 -0.00889 3.07665 D19 -3.12544 -0.00004 0.00212 -0.00169 0.00044 -3.12500 D20 -0.04893 -0.00023 -0.00586 -0.00851 -0.01438 -0.06331 D21 -0.00903 -0.00010 -0.00156 -0.00435 -0.00592 -0.01496 D22 3.12544 0.00004 -0.00212 0.00169 -0.00044 3.12500 D23 -3.08554 0.00008 0.00641 0.00246 0.00889 -3.07665 D24 0.04893 0.00023 0.00586 0.00851 0.01438 0.06331 D25 0.48626 0.00055 0.00787 0.01337 0.02113 0.50739 D26 2.72159 -0.00035 0.00023 -0.00642 -0.00612 2.71546 D27 -2.72159 0.00035 -0.00023 0.00642 0.00612 -2.71546 D28 -0.48626 -0.00055 -0.00787 -0.01337 -0.02113 -0.50739 Item Value Threshold Converged? Maximum Force 0.002464 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.015802 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-3.219393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057515 0.000525 -0.017206 2 6 0 -0.064553 0.007651 1.379196 3 6 0 1.152284 0.000525 2.064248 4 6 0 2.359479 -0.015297 1.367077 5 6 0 2.369661 -0.032605 -0.035637 6 6 0 1.145783 -0.015297 -0.721081 7 1 0 1.141553 -0.012745 -1.809673 8 7 0 3.582295 0.029953 -0.740454 9 1 0 4.364119 -0.370682 -0.233105 10 1 0 3.528426 -0.370682 -1.670911 11 1 0 3.303278 -0.012745 1.909565 12 1 0 1.166442 0.007428 3.151597 13 1 0 -1.003654 0.019019 1.925028 14 1 0 -0.995321 0.007428 -0.567705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396438 0.000000 3 C 2.407502 1.396438 0.000000 4 C 2.785382 2.424171 1.394137 0.000000 5 C 2.427472 2.815807 2.427472 1.402858 0.000000 6 C 1.394137 2.424171 2.785382 2.415256 1.402858 7 H 2.156589 3.409398 3.873959 3.402219 2.157741 8 N 3.711088 4.218165 3.711088 2.437010 1.403981 9 H 4.442438 4.728190 3.966297 2.589491 2.032524 10 H 3.966297 4.728190 4.442438 3.274463 2.032524 11 H 3.873959 3.409398 2.156589 1.088603 2.157741 12 H 3.396974 2.157951 1.087463 2.146710 3.407022 13 H 2.160507 1.086265 2.160507 3.409274 3.902067 14 H 1.087463 2.157951 3.396974 3.872800 3.407022 6 7 8 9 10 6 C 0.000000 7 H 1.088603 0.000000 8 N 2.437010 2.665010 0.000000 9 H 3.274463 3.605360 1.014475 0.000000 10 H 2.589491 2.417548 1.014475 1.663030 0.000000 11 H 3.402219 4.301836 2.665010 2.417548 3.605360 12 H 3.872800 4.961374 4.580930 4.671650 5.383170 13 H 3.409274 4.307077 5.304323 5.798482 5.798482 14 H 2.146710 2.471663 4.580930 5.383170 4.671650 11 12 13 14 11 H 0.000000 12 H 2.471663 0.000000 13 H 4.307077 2.492774 0.000000 14 H 4.961374 4.301910 2.492774 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004234 -1.171631 1.203751 2 6 0 0.003328 -1.879460 0.000000 3 6 0 0.004234 -1.171631 -1.203751 4 6 0 0.004234 0.222500 -1.207628 5 6 0 -0.004973 0.936335 0.000000 6 6 0 0.004234 0.222500 1.207628 7 1 0 0.012953 0.765810 2.150918 8 7 0 0.073499 2.338121 0.000000 9 1 0 -0.322333 2.763633 -0.831515 10 1 0 -0.322333 2.763633 0.831515 11 1 0 0.012953 0.765810 -2.150918 12 1 0 0.005074 -1.705841 -2.150955 13 1 0 0.002367 -2.965725 0.000000 14 1 0 0.005074 -1.705841 2.150955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6088496 2.5893052 1.7750096 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9883685558 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000196 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -285.729008831 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4535508080D-01 E2= -0.1225426017D+00 alpha-beta T2 = 0.2377472203D+00 E2= -0.6761422342D+00 beta-beta T2 = 0.4535508080D-01 E2= -0.1225426017D+00 ANorm= 0.1152587256D+01 E2 = -0.9212274376D+00 EUMP2 = -0.28665023626839D+03 IDoAtm=11111111111111 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=4.76D-03 Max=8.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.41D-03 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-04 Max=8.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=3.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.18D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.86D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=2.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.10D-07 Max=4.74D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-07 Max=1.15D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-08 Max=7.59D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.93D-09 Max=7.54D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.64D-09 Max=2.68D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.95D-10 Max=3.97D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.13D-10 Max=1.17D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.12D-11 Max=3.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000086400 -0.000393145 0.000052430 2 6 0.000474369 0.000246551 -0.000275716 3 6 -0.000002792 -0.000393145 -0.000101025 4 6 -0.000365101 0.000397328 -0.000555499 5 6 -0.001360771 -0.000166857 0.000790918 6 6 0.000301970 0.000397328 0.000592193 7 1 -0.000027968 -0.000142525 -0.000231726 8 7 0.000884940 0.000813055 -0.000514352 9 1 0.000189796 -0.000364634 0.000031424 10 1 0.000066638 -0.000364634 -0.000180470 11 1 0.000187507 -0.000142525 0.000138997 12 1 -0.000063308 0.000061635 0.000165415 13 1 -0.000196613 -0.000010069 0.000114277 14 1 -0.000175067 0.000061635 -0.000026865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360771 RMS 0.000399892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322586 RMS 0.000211406 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.35D-05 DEPred=-3.22D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 8.4853D-01 1.3386D-01 Trust test= 1.35D+00 RLast= 4.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01730 0.01984 0.02791 0.02837 0.02849 Eigenvalues --- 0.02853 0.02857 0.02858 0.02864 0.03254 Eigenvalues --- 0.03747 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16138 0.16325 0.21999 0.22248 Eigenvalues --- 0.23730 0.24918 0.33250 0.33256 0.33264 Eigenvalues --- 0.33333 0.34391 0.43989 0.44416 0.49980 Eigenvalues --- 0.50416 0.50971 0.56307 0.56807 0.56936 Eigenvalues --- 0.60571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.85778623D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67964 -0.80780 0.12816 Iteration 1 RMS(Cart)= 0.00247838 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 ClnCor: largest displacement from symmetrization is 2.47D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63889 -0.00019 -0.00041 0.00014 -0.00027 2.63862 R2 2.63454 -0.00007 0.00001 -0.00014 -0.00014 2.63440 R3 2.05501 0.00016 0.00079 -0.00043 0.00036 2.05537 R4 2.63889 -0.00019 -0.00041 0.00014 -0.00027 2.63862 R5 2.05274 0.00023 0.00069 -0.00020 0.00049 2.05324 R6 2.63454 -0.00007 0.00001 -0.00014 -0.00014 2.63440 R7 2.05501 0.00016 0.00079 -0.00043 0.00036 2.05537 R8 2.65102 -0.00033 -0.00018 -0.00054 -0.00072 2.65030 R9 2.05716 0.00023 0.00034 0.00018 0.00052 2.05768 R10 2.65102 -0.00033 -0.00018 -0.00054 -0.00072 2.65030 R11 2.65314 0.00132 0.00416 0.00042 0.00458 2.65772 R12 2.05716 0.00023 0.00034 0.00018 0.00052 2.05768 R13 1.91708 0.00031 0.00149 -0.00016 0.00133 1.91841 R14 1.91708 0.00031 0.00149 -0.00016 0.00133 1.91841 A1 2.10514 -0.00011 0.00010 -0.00059 -0.00049 2.10465 A2 2.09651 -0.00001 -0.00033 0.00022 -0.00011 2.09641 A3 2.08153 0.00012 0.00022 0.00037 0.00059 2.08212 A4 2.07846 0.00007 -0.00015 0.00076 0.00060 2.07907 A5 2.10236 -0.00004 0.00008 -0.00038 -0.00030 2.10206 A6 2.10236 -0.00004 0.00008 -0.00038 -0.00030 2.10206 A7 2.10514 -0.00011 0.00010 -0.00059 -0.00049 2.10465 A8 2.09651 -0.00001 -0.00033 0.00022 -0.00011 2.09641 A9 2.08153 0.00012 0.00022 0.00037 0.00059 2.08212 A10 2.10186 0.00008 0.00013 -0.00019 -0.00008 2.10178 A11 2.09612 -0.00007 0.00053 -0.00047 0.00005 2.09618 A12 2.08520 -0.00001 -0.00065 0.00067 0.00001 2.08522 A13 2.07381 -0.00002 -0.00036 0.00079 0.00045 2.07427 A14 2.10329 0.00001 -0.00003 -0.00033 -0.00032 2.10297 A15 2.10329 0.00001 -0.00003 -0.00033 -0.00032 2.10297 A16 2.10186 0.00008 0.00013 -0.00019 -0.00008 2.10178 A17 2.09612 -0.00007 0.00053 -0.00047 0.00005 2.09618 A18 2.08520 -0.00001 -0.00065 0.00067 0.00001 2.08522 A19 1.97902 -0.00008 -0.00256 -0.00264 -0.00522 1.97379 A20 1.97902 -0.00008 -0.00256 -0.00264 -0.00522 1.97379 A21 1.92160 -0.00017 -0.00636 -0.00049 -0.00689 1.91471 D1 0.00149 -0.00009 -0.00284 -0.00250 -0.00534 -0.00385 D2 -3.14056 -0.00003 -0.00086 -0.00063 -0.00149 3.14113 D3 -3.13997 -0.00003 -0.00181 0.00018 -0.00163 3.14159 D4 0.00116 0.00004 0.00017 0.00205 0.00222 0.00338 D5 0.00686 0.00008 0.00292 0.00220 0.00512 0.01198 D6 -3.13309 -0.00005 -0.00122 -0.00134 -0.00256 -3.13565 D7 -3.13487 0.00002 0.00190 -0.00046 0.00144 -3.13343 D8 0.00837 -0.00012 -0.00224 -0.00400 -0.00624 0.00213 D9 -0.00149 0.00009 0.00284 0.00250 0.00534 0.00385 D10 3.13997 0.00003 0.00181 -0.00018 0.00163 -3.14159 D11 3.14056 0.00003 0.00086 0.00063 0.00149 -3.14113 D12 -0.00116 -0.00004 -0.00017 -0.00205 -0.00222 -0.00338 D13 -0.00686 -0.00008 -0.00292 -0.00220 -0.00512 -0.01198 D14 3.13309 0.00005 0.00122 0.00134 0.00256 3.13565 D15 3.13487 -0.00002 -0.00190 0.00046 -0.00144 3.13343 D16 -0.00837 0.00012 0.00224 0.00400 0.00624 -0.00213 D17 0.01496 0.00006 0.00292 0.00184 0.00475 0.01971 D18 3.07665 0.00011 -0.00149 0.00369 0.00221 3.07886 D19 -3.12500 -0.00007 -0.00121 -0.00167 -0.00288 -3.12788 D20 -0.06331 -0.00002 -0.00561 0.00018 -0.00542 -0.06873 D21 -0.01496 -0.00006 -0.00292 -0.00184 -0.00475 -0.01971 D22 3.12500 0.00007 0.00121 0.00167 0.00288 3.12788 D23 -3.07665 -0.00011 0.00149 -0.00369 -0.00221 -3.07886 D24 0.06331 0.00002 0.00561 -0.00018 0.00542 0.06873 D25 0.50739 0.00016 0.00878 0.00164 0.01042 0.51780 D26 2.71546 -0.00021 -0.00433 -0.00357 -0.00787 2.70759 D27 -2.71546 0.00021 0.00433 0.00357 0.00787 -2.70759 D28 -0.50739 -0.00016 -0.00878 -0.00164 -0.01042 -0.51780 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.008173 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-1.009170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057415 -0.000236 -0.017370 2 6 0 -0.064019 0.008010 1.378886 3 6 0 1.152476 -0.000236 2.064242 4 6 0 2.359515 -0.011868 1.366864 5 6 0 2.369359 -0.029944 -0.035462 6 6 0 1.145986 -0.011868 -0.721007 7 1 0 1.141952 -0.012643 -1.809876 8 7 0 3.584027 0.034278 -0.741461 9 1 0 4.361895 -0.374929 -0.233469 10 1 0 3.527642 -0.374929 -1.668799 11 1 0 3.303652 -0.012643 1.909318 12 1 0 1.166186 0.005991 3.151793 13 1 0 -1.003361 0.017503 1.924858 14 1 0 -0.995618 0.005991 -0.567580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396296 0.000000 3 C 2.407685 1.396296 0.000000 4 C 2.785282 2.423646 1.394064 0.000000 5 C 2.427024 2.814809 2.427024 1.402477 0.000000 6 C 1.394064 2.423646 2.785282 2.414925 1.402477 7 H 2.156783 3.409251 3.874152 3.402079 2.157631 8 N 3.712897 4.219574 3.712897 2.438564 1.406406 9 H 4.440428 4.725997 3.964877 2.588901 2.031852 10 H 3.964877 4.725997 4.440428 3.272855 2.031852 11 H 3.874152 3.409251 2.156783 1.088876 2.157631 12 H 3.397180 2.157918 1.087655 2.147166 3.406980 13 H 2.160411 1.086526 2.160411 3.408982 3.901326 14 H 1.087655 2.157918 3.397180 3.872894 3.406980 6 7 8 9 10 6 C 0.000000 7 H 1.088876 0.000000 8 N 2.438564 2.665979 0.000000 9 H 3.272855 3.603379 1.015177 0.000000 10 H 2.588901 2.417161 1.015177 1.660166 0.000000 11 H 3.402079 4.301784 2.665979 2.417161 3.603379 12 H 3.872894 4.961763 4.583032 4.670938 5.381420 13 H 3.408982 4.307147 5.306003 5.796409 5.796409 14 H 2.147166 2.472418 4.583032 5.381420 4.670938 11 12 13 14 11 H 0.000000 12 H 2.472418 0.000000 13 H 4.307147 2.492476 0.000000 14 H 4.961763 4.301991 2.492476 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005638 -1.171756 1.203842 2 6 0 0.007983 -1.879145 0.000000 3 6 0 0.005638 -1.171756 -1.203842 4 6 0 0.005638 0.222304 -1.207463 5 6 0 -0.006487 0.935627 0.000000 6 6 0 0.005638 0.222304 1.207463 7 1 0 0.009400 0.765974 2.150892 8 7 0 0.069456 2.339981 0.000000 9 1 0 -0.336256 2.760630 -0.830083 10 1 0 -0.336256 2.760630 0.830083 11 1 0 0.009400 0.765974 -2.150892 12 1 0 0.007405 -1.706443 -2.150996 13 1 0 0.008411 -2.965670 0.000000 14 1 0 0.007405 -1.706443 2.150996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6086436 2.5882553 1.7746487 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9578031374 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.98D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001124 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -285.728927759 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536604828D-01 E2= -0.1225470042D+00 alpha-beta T2 = 0.2378252982D+00 E2= -0.6762272960D+00 beta-beta T2 = 0.4536604828D-01 E2= -0.1225470042D+00 ANorm= 0.1152630641D+01 E2 = -0.9213213044D+00 EUMP2 = -0.28665024906319D+03 IDoAtm=11111111111111 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=4.75D-03 Max=8.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.13D-04 Max=8.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.19D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.87D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=4.70D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-08 Max=7.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.92D-09 Max=7.48D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-09 Max=2.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.96D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-10 Max=1.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.15D-11 Max=3.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000057642 -0.000233925 -0.000031362 2 6 0.000107993 0.000181309 -0.000062768 3 6 -0.000001280 -0.000233925 0.000065609 4 6 -0.000056297 0.000162844 -0.000277035 5 6 -0.000318563 0.000007409 0.000185157 6 6 0.000212854 0.000162844 0.000186040 7 1 -0.000029209 -0.000037857 -0.000038714 8 7 0.000254573 -0.000101006 -0.000147965 9 1 0.000003401 0.000019592 0.000019221 10 1 -0.000015018 0.000019592 -0.000012469 11 1 0.000019182 -0.000037857 0.000044542 12 1 -0.000033876 0.000076622 0.000018472 13 1 -0.000053300 -0.000062262 0.000030979 14 1 -0.000032818 0.000076622 0.000020293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318563 RMS 0.000123792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277897 RMS 0.000054208 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-05 DEPred=-1.01D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6230D-02 Trust test= 1.27D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01579 0.01984 0.02737 0.02837 0.02849 Eigenvalues --- 0.02853 0.02854 0.02857 0.02865 0.02934 Eigenvalues --- 0.04139 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16393 0.21998 0.22021 Eigenvalues --- 0.23718 0.24913 0.33250 0.33260 0.33264 Eigenvalues --- 0.33292 0.33831 0.43535 0.44416 0.46246 Eigenvalues --- 0.50417 0.51276 0.56307 0.56620 0.56807 Eigenvalues --- 0.61237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.43256476D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26712 -0.36003 0.07844 0.01446 Iteration 1 RMS(Cart)= 0.00074742 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000726 ClnCor: largest displacement from symmetrization is 3.09D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63862 -0.00004 -0.00006 -0.00001 -0.00007 2.63855 R2 2.63440 0.00004 -0.00003 0.00010 0.00007 2.63447 R3 2.05537 0.00002 0.00012 -0.00008 0.00004 2.05541 R4 2.63862 -0.00004 -0.00006 -0.00001 -0.00007 2.63855 R5 2.05324 0.00006 0.00022 -0.00003 0.00019 2.05343 R6 2.63440 0.00004 -0.00003 0.00010 0.00007 2.63447 R7 2.05537 0.00002 0.00012 -0.00008 0.00004 2.05541 R8 2.65030 -0.00014 -0.00021 -0.00016 -0.00037 2.64993 R9 2.05768 0.00004 0.00026 -0.00015 0.00011 2.05779 R10 2.65030 -0.00014 -0.00021 -0.00016 -0.00037 2.64993 R11 2.65772 0.00028 0.00075 0.00024 0.00099 2.65871 R12 2.05768 0.00004 0.00026 -0.00015 0.00011 2.05779 R13 1.91841 0.00000 0.00014 -0.00003 0.00011 1.91852 R14 1.91841 0.00000 0.00014 -0.00003 0.00011 1.91852 A1 2.10465 -0.00004 -0.00021 -0.00002 -0.00023 2.10442 A2 2.09641 -0.00001 -0.00005 -0.00010 -0.00016 2.09625 A3 2.08212 0.00006 0.00026 0.00012 0.00037 2.08249 A4 2.07907 0.00000 0.00019 -0.00006 0.00014 2.07921 A5 2.10206 0.00000 -0.00010 0.00003 -0.00007 2.10198 A6 2.10206 0.00000 -0.00010 0.00003 -0.00007 2.10198 A7 2.10465 -0.00004 -0.00021 -0.00002 -0.00023 2.10442 A8 2.09641 -0.00001 -0.00005 -0.00010 -0.00016 2.09625 A9 2.08212 0.00006 0.00026 0.00012 0.00037 2.08249 A10 2.10178 0.00005 0.00012 0.00007 0.00018 2.10196 A11 2.09618 -0.00006 -0.00019 -0.00011 -0.00031 2.09587 A12 2.08522 0.00000 0.00007 0.00004 0.00011 2.08532 A13 2.07427 -0.00003 -0.00004 -0.00006 -0.00009 2.07418 A14 2.10297 0.00001 0.00005 -0.00001 0.00005 2.10302 A15 2.10297 0.00001 0.00005 -0.00001 0.00005 2.10302 A16 2.10178 0.00005 0.00012 0.00007 0.00018 2.10196 A17 2.09618 -0.00006 -0.00019 -0.00011 -0.00031 2.09587 A18 2.08522 0.00000 0.00007 0.00004 0.00011 2.08532 A19 1.97379 0.00000 -0.00053 0.00006 -0.00045 1.97334 A20 1.97379 0.00000 -0.00053 0.00006 -0.00045 1.97334 A21 1.91471 0.00002 -0.00071 0.00047 -0.00021 1.91450 D1 -0.00385 -0.00004 -0.00113 -0.00076 -0.00189 -0.00574 D2 3.14113 0.00000 -0.00030 0.00035 0.00005 3.14118 D3 3.14159 0.00001 -0.00028 0.00080 0.00052 -3.14108 D4 0.00338 0.00005 0.00055 0.00191 0.00246 0.00584 D5 0.01198 0.00004 0.00088 0.00117 0.00205 0.01402 D6 -3.13565 -0.00001 -0.00071 0.00015 -0.00056 -3.13621 D7 -3.13343 -0.00001 0.00003 -0.00037 -0.00035 -3.13378 D8 0.00213 -0.00006 -0.00156 -0.00140 -0.00295 -0.00082 D9 0.00385 0.00004 0.00113 0.00076 0.00189 0.00574 D10 -3.14159 -0.00001 0.00028 -0.00080 -0.00052 3.14108 D11 -3.14113 0.00000 0.00030 -0.00035 -0.00005 -3.14118 D12 -0.00338 -0.00005 -0.00055 -0.00191 -0.00246 -0.00584 D13 -0.01198 -0.00004 -0.00088 -0.00117 -0.00205 -0.01402 D14 3.13565 0.00001 0.00071 -0.00015 0.00056 3.13621 D15 3.13343 0.00001 -0.00003 0.00037 0.00035 3.13378 D16 -0.00213 0.00006 0.00156 0.00140 0.00295 0.00082 D17 0.01971 0.00004 0.00059 0.00155 0.00214 0.02185 D18 3.07886 0.00006 0.00193 0.00031 0.00224 3.08110 D19 -3.12788 -0.00001 -0.00098 0.00053 -0.00045 -3.12833 D20 -0.06873 0.00001 0.00036 -0.00071 -0.00035 -0.06908 D21 -0.01971 -0.00004 -0.00059 -0.00155 -0.00214 -0.02185 D22 3.12788 0.00001 0.00098 -0.00053 0.00045 3.12833 D23 -3.07886 -0.00006 -0.00193 -0.00031 -0.00224 -3.08110 D24 0.06873 -0.00001 -0.00036 0.00071 0.00035 0.06908 D25 0.51780 -0.00002 0.00019 0.00026 0.00047 0.51827 D26 2.70759 0.00001 -0.00155 0.00099 -0.00057 2.70703 D27 -2.70759 -0.00001 0.00155 -0.00099 0.00057 -2.70703 D28 -0.51780 0.00002 -0.00019 -0.00026 -0.00047 -0.51827 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-8.309154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057422 -0.000660 -0.017384 2 6 0 -0.063928 0.007888 1.378833 3 6 0 1.152485 -0.000660 2.064255 4 6 0 2.359460 -0.010621 1.366664 5 6 0 2.369357 -0.029156 -0.035460 6 6 0 1.146133 -0.010621 -0.720860 7 1 0 1.141926 -0.012171 -1.809788 8 7 0 3.584519 0.034058 -0.741747 9 1 0 4.361796 -0.376011 -0.233426 10 1 0 3.527555 -0.376011 -1.668733 11 1 0 3.303562 -0.012171 1.909298 12 1 0 1.165961 0.006290 3.151827 13 1 0 -1.003367 0.016031 1.924861 14 1 0 -0.995758 0.006290 -0.567401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.407717 1.396258 0.000000 4 C 2.785141 2.423489 1.394102 0.000000 5 C 2.427013 2.814688 2.427013 1.402282 0.000000 6 C 1.394102 2.423489 2.785141 2.414523 1.402282 7 H 2.156682 3.409074 3.874074 3.401799 2.157571 8 N 3.713440 4.220036 3.713440 2.438885 1.406931 9 H 4.440388 4.725863 3.964833 2.589043 2.032071 10 H 3.964833 4.725863 4.440388 3.272857 2.032071 11 H 3.874074 3.409074 2.156682 1.088936 2.157571 12 H 3.397148 2.157808 1.087677 2.147448 3.407083 13 H 2.160419 1.086628 2.160419 3.408945 3.901303 14 H 1.087677 2.157808 3.397148 3.872775 3.407083 6 7 8 9 10 6 C 0.000000 7 H 1.088936 0.000000 8 N 2.438885 2.666291 0.000000 9 H 3.272857 3.603451 1.015237 0.000000 10 H 2.589043 2.417333 1.015237 1.660140 0.000000 11 H 3.401799 4.301658 2.666291 2.417333 3.603451 12 H 3.872775 4.961707 4.583678 4.671130 5.381550 13 H 3.408945 4.307050 5.306583 5.796281 5.796281 14 H 2.147448 2.472562 4.583678 5.381550 4.671130 11 12 13 14 11 H 0.000000 12 H 2.472562 0.000000 13 H 4.307050 2.492292 0.000000 14 H 4.961707 4.301823 2.492292 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006414 -1.171831 1.203858 2 6 0 0.009908 -1.879115 0.000000 3 6 0 0.006414 -1.171831 -1.203858 4 6 0 0.006414 0.222267 -1.207262 5 6 0 -0.007025 0.935522 0.000000 6 6 0 0.006414 0.222267 1.207262 7 1 0 0.008747 0.765826 2.150829 8 7 0 0.066229 2.340545 0.000000 9 1 0 -0.340853 2.760037 -0.830070 10 1 0 -0.340853 2.760037 0.830070 11 1 0 0.008747 0.765826 -2.150829 12 1 0 0.009543 -1.706735 -2.150911 13 1 0 0.010289 -2.965743 0.000000 14 1 0 0.009543 -1.706735 2.150911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6093395 2.5878095 1.7745197 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9523252827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.98D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000558 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -285.728917387 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536701332D-01 E2= -0.1225475066D+00 alpha-beta T2 = 0.2378331163D+00 E2= -0.6762378802D+00 beta-beta T2 = 0.4536701332D-01 E2= -0.1225475066D+00 ANorm= 0.1152634870D+01 E2 = -0.9213328934D+00 EUMP2 = -0.28665025027996D+03 IDoAtm=11111111111111 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=4.75D-03 Max=8.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.13D-04 Max=8.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.19D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.87D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=4.70D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-08 Max=7.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.90D-09 Max=7.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-09 Max=2.63D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.96D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.15D-11 Max=3.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000021830 -0.000124787 -0.000013325 2 6 -0.000011827 0.000131289 0.000006874 3 6 0.000000773 -0.000124787 0.000025564 4 6 0.000023674 0.000097922 -0.000027808 5 6 0.000037475 -0.000066889 -0.000021782 6 6 0.000035881 0.000097922 -0.000006807 7 1 -0.000010197 -0.000015662 -0.000001820 8 7 -0.000015416 -0.000084802 0.000008960 9 1 -0.000030979 0.000036642 -0.000001292 10 1 -0.000014210 0.000036642 0.000027557 11 1 -0.000003466 -0.000015662 0.000009761 12 1 0.000001677 0.000042264 -0.000004341 13 1 0.000003843 -0.000052354 -0.000002234 14 1 0.000004603 0.000042264 0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131289 RMS 0.000048125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070546 RMS 0.000017454 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.22D-06 DEPred=-8.31D-07 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-03 DXNew= 8.4853D-01 2.5101D-02 Trust test= 1.46D+00 RLast= 8.37D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01088 0.01984 0.02220 0.02801 0.02837 Eigenvalues --- 0.02849 0.02854 0.02857 0.02866 0.02945 Eigenvalues --- 0.04057 0.15912 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16456 0.21997 0.22046 Eigenvalues --- 0.23797 0.24913 0.33250 0.33264 0.33265 Eigenvalues --- 0.33284 0.34205 0.44416 0.44713 0.50285 Eigenvalues --- 0.50416 0.54116 0.56306 0.56807 0.57583 Eigenvalues --- 0.61333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.44334875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.92453 -1.01252 0.07053 0.04565 -0.02818 Iteration 1 RMS(Cart)= 0.00055030 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000648 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 0.00001 0.00000 0.00002 0.00002 2.63857 R2 2.63447 0.00001 0.00007 -0.00002 0.00005 2.63452 R3 2.05541 0.00000 -0.00012 0.00012 0.00000 2.05542 R4 2.63855 0.00001 0.00000 0.00002 0.00002 2.63857 R5 2.05343 0.00000 -0.00002 0.00005 0.00003 2.05346 R6 2.63447 0.00001 0.00007 -0.00002 0.00005 2.63452 R7 2.05541 0.00000 -0.00012 0.00012 0.00000 2.05542 R8 2.64993 -0.00001 -0.00024 0.00012 -0.00012 2.64981 R9 2.05779 0.00000 -0.00008 0.00012 0.00004 2.05783 R10 2.64993 -0.00001 -0.00024 0.00012 -0.00012 2.64981 R11 2.65871 -0.00007 0.00033 -0.00021 0.00013 2.65884 R12 2.05779 0.00000 -0.00008 0.00012 0.00004 2.05783 R13 1.91852 -0.00004 -0.00004 -0.00003 -0.00008 1.91844 R14 1.91852 -0.00004 -0.00004 -0.00003 -0.00008 1.91844 A1 2.10442 0.00000 -0.00012 0.00004 -0.00008 2.10435 A2 2.09625 0.00000 -0.00007 0.00006 -0.00001 2.09624 A3 2.08249 0.00000 0.00018 -0.00011 0.00008 2.08257 A4 2.07921 0.00000 0.00007 -0.00002 0.00005 2.07925 A5 2.10198 0.00000 -0.00004 0.00001 -0.00003 2.10195 A6 2.10198 0.00000 -0.00004 0.00001 -0.00003 2.10195 A7 2.10442 0.00000 -0.00012 0.00004 -0.00008 2.10435 A8 2.09625 0.00000 -0.00007 0.00006 -0.00001 2.09624 A9 2.08249 0.00000 0.00018 -0.00011 0.00008 2.08257 A10 2.10196 0.00000 0.00005 -0.00005 0.00000 2.10196 A11 2.09587 -0.00001 -0.00019 0.00004 -0.00016 2.09572 A12 2.08532 0.00001 0.00013 0.00000 0.00013 2.08546 A13 2.07418 0.00001 0.00005 0.00001 0.00004 2.07422 A14 2.10302 -0.00001 -0.00003 -0.00002 -0.00006 2.10296 A15 2.10302 -0.00001 -0.00003 -0.00002 -0.00006 2.10296 A16 2.10196 0.00000 0.00005 -0.00005 0.00000 2.10196 A17 2.09587 -0.00001 -0.00019 0.00004 -0.00016 2.09572 A18 2.08532 0.00001 0.00013 0.00000 0.00013 2.08546 A19 1.97334 0.00000 -0.00029 0.00014 -0.00017 1.97317 A20 1.97334 0.00000 -0.00029 0.00014 -0.00017 1.97317 A21 1.91450 0.00002 0.00037 -0.00013 0.00022 1.91472 D1 -0.00574 -0.00002 -0.00113 -0.00069 -0.00182 -0.00755 D2 3.14118 0.00001 0.00022 0.00039 0.00060 -3.14140 D3 -3.14108 0.00001 0.00074 -0.00013 0.00061 -3.14046 D4 0.00584 0.00004 0.00209 0.00094 0.00303 0.00887 D5 0.01402 0.00002 0.00144 0.00070 0.00214 0.01616 D6 -3.13621 0.00000 -0.00011 0.00000 -0.00011 -3.13632 D7 -3.13378 0.00000 -0.00042 0.00015 -0.00027 -3.13404 D8 -0.00082 -0.00003 -0.00197 -0.00055 -0.00252 -0.00335 D9 0.00574 0.00002 0.00113 0.00069 0.00182 0.00755 D10 3.14108 -0.00001 -0.00074 0.00013 -0.00061 3.14046 D11 -3.14118 -0.00001 -0.00022 -0.00039 -0.00060 3.14140 D12 -0.00584 -0.00004 -0.00209 -0.00094 -0.00303 -0.00887 D13 -0.01402 -0.00002 -0.00144 -0.00070 -0.00214 -0.01616 D14 3.13621 0.00000 0.00011 0.00000 0.00011 3.13632 D15 3.13378 0.00000 0.00042 -0.00015 0.00027 3.13404 D16 0.00082 0.00003 0.00197 0.00055 0.00252 0.00335 D17 0.02185 0.00003 0.00170 0.00070 0.00240 0.02425 D18 3.08110 0.00001 0.00103 0.00029 0.00132 3.08243 D19 -3.12833 0.00000 0.00016 0.00000 0.00016 -3.12817 D20 -0.06908 -0.00001 -0.00051 -0.00041 -0.00092 -0.07000 D21 -0.02185 -0.00003 -0.00170 -0.00070 -0.00240 -0.02425 D22 3.12833 0.00000 -0.00016 0.00000 -0.00016 3.12817 D23 -3.08110 -0.00001 -0.00103 -0.00029 -0.00132 -3.08243 D24 0.06908 0.00001 0.00051 0.00041 0.00092 0.07000 D25 0.51827 -0.00001 0.00038 0.00018 0.00054 0.51881 D26 2.70703 0.00002 0.00031 0.00024 0.00056 2.70758 D27 -2.70703 -0.00002 -0.00031 -0.00024 -0.00056 -2.70758 D28 -0.51827 0.00001 -0.00038 -0.00018 -0.00054 -0.51881 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002668 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.741360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057401 -0.001042 -0.017428 2 6 0 -0.063867 0.007993 1.378798 3 6 0 1.152534 -0.001042 2.064258 4 6 0 2.359506 -0.009783 1.366591 5 6 0 2.369351 -0.029170 -0.035457 6 6 0 1.146219 -0.009783 -0.720864 7 1 0 1.141891 -0.011832 -1.809810 8 7 0 3.584586 0.033677 -0.741785 9 1 0 4.361633 -0.376517 -0.233297 10 1 0 3.527362 -0.376517 -1.668656 11 1 0 3.303564 -0.011832 1.909339 12 1 0 1.165978 0.006853 3.151826 13 1 0 -1.003328 0.014620 1.924839 14 1 0 -0.995749 0.006853 -0.567416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.407771 1.396270 0.000000 4 C 2.785143 2.423469 1.394130 0.000000 5 C 2.426982 2.814614 2.426982 1.402216 0.000000 6 C 1.394130 2.423469 2.785143 2.414442 1.402216 7 H 2.156629 3.409026 3.874098 3.401780 2.157611 8 N 3.713484 4.220040 3.713484 2.438844 1.406998 9 H 4.440208 4.725648 3.964601 2.588947 2.031989 10 H 3.964601 4.725648 4.440208 3.272782 2.031989 11 H 3.874098 3.409026 2.156629 1.088956 2.157611 12 H 3.397189 2.157812 1.087679 2.147522 3.407078 13 H 2.160422 1.086642 2.160422 3.408943 3.901236 14 H 1.087679 2.157812 3.397189 3.872776 3.407078 6 7 8 9 10 6 C 0.000000 7 H 1.088956 0.000000 8 N 2.438844 2.666366 0.000000 9 H 3.272782 3.603488 1.015196 0.000000 10 H 2.588947 2.417311 1.015196 1.660200 0.000000 11 H 3.401780 4.301732 2.666366 2.417311 3.603488 12 H 3.872776 4.961729 4.583731 4.671000 5.381464 13 H 3.408943 4.307001 5.306619 5.795977 5.795977 14 H 2.147522 2.472528 4.583731 5.381464 4.671000 11 12 13 14 11 H 0.000000 12 H 2.472528 0.000000 13 H 4.307001 2.492278 0.000000 14 H 4.961729 4.301840 2.492278 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007003 -1.171821 1.203885 2 6 0 0.011604 -1.879075 0.000000 3 6 0 0.007003 -1.171821 -1.203885 4 6 0 0.007003 0.222305 -1.207221 5 6 0 -0.007913 0.935471 0.000000 6 6 0 0.007003 0.222305 1.207221 7 1 0 0.008361 0.765774 2.150866 8 7 0 0.063745 2.340643 0.000000 9 1 0 -0.343831 2.759497 -0.830100 10 1 0 -0.343831 2.759497 0.830100 11 1 0 0.008361 0.765774 -2.150866 12 1 0 0.011544 -1.706753 -2.150920 13 1 0 0.011417 -2.965718 0.000000 14 1 0 0.011544 -1.706753 2.150920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6093504 2.5878390 1.7745360 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9532669717 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.99D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000438 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -285.728909748 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536778830D-01 E2= -0.1225489386D+00 alpha-beta T2 = 0.2378362659D+00 E2= -0.6762431083D+00 beta-beta T2 = 0.4536778830D-01 E2= -0.1225489386D+00 ANorm= 0.1152636908D+01 E2 = -0.9213409855D+00 EUMP2 = -0.28665025073352D+03 IDoAtm=11111111111111 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=4.75D-03 Max=8.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.12D-04 Max=8.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.19D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.87D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=4.70D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-08 Max=7.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.90D-09 Max=7.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-09 Max=2.62D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.96D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.15D-11 Max=3.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000006353 -0.000034898 0.000003557 2 6 -0.000025890 0.000052077 0.000015048 3 6 0.000000054 -0.000034898 -0.000007281 4 6 0.000003819 0.000033764 0.000065390 5 6 0.000127114 -0.000032907 -0.000073882 6 6 -0.000054928 0.000033764 -0.000035684 7 1 0.000006402 -0.000005517 0.000012825 8 7 -0.000091837 -0.000034474 0.000053378 9 1 0.000002291 0.000015035 -0.000005898 10 1 0.000006259 0.000015035 0.000000928 11 1 -0.000007975 -0.000005517 -0.000011911 12 1 0.000006569 0.000009073 -0.000008112 13 1 0.000011468 -0.000019611 -0.000006666 14 1 0.000010300 0.000009073 -0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127114 RMS 0.000035900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096434 RMS 0.000016051 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.54D-07 DEPred=-2.74D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.17D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00758 0.01984 0.02094 0.02784 0.02837 Eigenvalues --- 0.02849 0.02854 0.02857 0.02868 0.02951 Eigenvalues --- 0.03772 0.15943 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16213 0.16761 0.21997 0.22281 Eigenvalues --- 0.23887 0.24911 0.33250 0.33264 0.33282 Eigenvalues --- 0.33330 0.34233 0.44118 0.44416 0.50416 Eigenvalues --- 0.51218 0.52594 0.56306 0.56807 0.58682 Eigenvalues --- 0.60750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.35942866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52341 -0.61292 0.02996 0.07657 -0.01702 Iteration 1 RMS(Cart)= 0.00019993 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63857 0.00001 0.00003 -0.00002 0.00001 2.63858 R2 2.63452 -0.00001 0.00003 -0.00003 0.00000 2.63452 R3 2.05542 -0.00001 -0.00002 -0.00001 -0.00002 2.05539 R4 2.63857 0.00001 0.00003 -0.00002 0.00001 2.63858 R5 2.05346 -0.00001 -0.00003 -0.00001 -0.00004 2.05342 R6 2.63452 -0.00001 0.00003 -0.00003 0.00000 2.63452 R7 2.05542 -0.00001 -0.00002 -0.00001 -0.00002 2.05539 R8 2.64981 0.00004 0.00001 0.00006 0.00007 2.64988 R9 2.05783 -0.00001 -0.00003 -0.00001 -0.00004 2.05779 R10 2.64981 0.00004 0.00001 0.00006 0.00007 2.64988 R11 2.65884 -0.00010 -0.00020 -0.00007 -0.00027 2.65857 R12 2.05783 -0.00001 -0.00003 -0.00001 -0.00004 2.05779 R13 1.91844 -0.00001 -0.00009 0.00004 -0.00005 1.91839 R14 1.91844 -0.00001 -0.00009 0.00004 -0.00005 1.91839 A1 2.10435 0.00001 0.00002 0.00002 0.00004 2.10438 A2 2.09624 0.00000 0.00001 0.00001 0.00002 2.09626 A3 2.08257 -0.00001 -0.00004 -0.00003 -0.00006 2.08251 A4 2.07925 0.00000 -0.00003 -0.00002 -0.00005 2.07921 A5 2.10195 0.00000 0.00001 0.00001 0.00002 2.10197 A6 2.10195 0.00000 0.00001 0.00001 0.00002 2.10197 A7 2.10435 0.00001 0.00002 0.00002 0.00004 2.10438 A8 2.09624 0.00000 0.00001 0.00001 0.00002 2.09626 A9 2.08257 -0.00001 -0.00004 -0.00003 -0.00006 2.08251 A10 2.10196 0.00000 -0.00002 0.00003 0.00000 2.10196 A11 2.09572 0.00001 -0.00003 0.00005 0.00002 2.09573 A12 2.08546 0.00000 0.00005 -0.00007 -0.00003 2.08543 A13 2.07422 -0.00001 0.00002 -0.00008 -0.00006 2.07416 A14 2.10296 0.00000 -0.00003 0.00004 0.00001 2.10296 A15 2.10296 0.00000 -0.00003 0.00004 0.00001 2.10296 A16 2.10196 0.00000 -0.00002 0.00003 0.00000 2.10196 A17 2.09572 0.00001 -0.00003 0.00005 0.00002 2.09573 A18 2.08546 0.00000 0.00005 -0.00007 -0.00003 2.08543 A19 1.97317 0.00002 0.00015 0.00015 0.00030 1.97347 A20 1.97317 0.00002 0.00015 0.00015 0.00030 1.97347 A21 1.91472 0.00000 0.00036 -0.00008 0.00027 1.91499 D1 -0.00755 -0.00001 -0.00053 -0.00029 -0.00081 -0.00837 D2 -3.14140 0.00001 0.00038 0.00004 0.00042 -3.14098 D3 -3.14046 0.00000 0.00033 -0.00019 0.00014 -3.14032 D4 0.00887 0.00001 0.00124 0.00013 0.00137 0.01025 D5 0.01616 0.00001 0.00072 0.00019 0.00090 0.01707 D6 -3.13632 0.00000 0.00013 -0.00007 0.00006 -3.13627 D7 -3.13404 0.00000 -0.00014 0.00010 -0.00004 -3.13408 D8 -0.00335 -0.00001 -0.00072 -0.00017 -0.00089 -0.00424 D9 0.00755 0.00001 0.00053 0.00029 0.00081 0.00837 D10 3.14046 0.00000 -0.00033 0.00019 -0.00014 3.14032 D11 3.14140 -0.00001 -0.00038 -0.00004 -0.00042 3.14098 D12 -0.00887 -0.00001 -0.00124 -0.00013 -0.00137 -0.01025 D13 -0.01616 -0.00001 -0.00072 -0.00019 -0.00090 -0.01707 D14 3.13632 0.00000 -0.00013 0.00007 -0.00006 3.13627 D15 3.13404 0.00000 0.00014 -0.00010 0.00004 3.13408 D16 0.00335 0.00001 0.00072 0.00017 0.00089 0.00424 D17 0.02425 0.00001 0.00088 0.00008 0.00097 0.02522 D18 3.08243 0.00000 0.00021 0.00011 0.00032 3.08274 D19 -3.12817 0.00000 0.00030 -0.00018 0.00013 -3.12805 D20 -0.07000 -0.00001 -0.00037 -0.00015 -0.00053 -0.07053 D21 -0.02425 -0.00001 -0.00088 -0.00008 -0.00097 -0.02522 D22 3.12817 0.00000 -0.00030 0.00018 -0.00013 3.12805 D23 -3.08243 0.00000 -0.00021 -0.00011 -0.00032 -3.08274 D24 0.07000 0.00001 0.00037 0.00015 0.00053 0.07053 D25 0.51881 -0.00001 -0.00002 -0.00008 -0.00010 0.51871 D26 2.70758 0.00002 0.00071 0.00006 0.00077 2.70835 D27 -2.70758 -0.00002 -0.00071 -0.00006 -0.00077 -2.70835 D28 -0.51881 0.00001 0.00002 0.00008 0.00010 -0.51871 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.526654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0 ! ! R9 R(4,11) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0 ! ! R11 R(5,8) 1.407 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.089 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0152 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0152 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5701 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1055 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.3225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1325 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.433 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5701 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1055 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.3225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4335 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0758 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4878 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8441 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.4906 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4906 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4335 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0758 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4878 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0542 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.0542 -DE/DX = 0.0 ! ! A21 A(9,8,10) 109.7054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4329 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9892 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9354 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.5083 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9262 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6982 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.5675 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.1918 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4329 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.9354 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9892 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.5083 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.9262 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6982 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.5675 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.1918 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.3897 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 176.61 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.231 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -4.0107 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.3897 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.231 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -176.61 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 4.0107 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 29.7257 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 155.1331 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -155.1331 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -29.7257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057401 -0.001042 -0.017428 2 6 0 -0.063867 0.007993 1.378798 3 6 0 1.152534 -0.001042 2.064258 4 6 0 2.359506 -0.009783 1.366591 5 6 0 2.369351 -0.029170 -0.035457 6 6 0 1.146219 -0.009783 -0.720864 7 1 0 1.141891 -0.011832 -1.809810 8 7 0 3.584586 0.033677 -0.741785 9 1 0 4.361633 -0.376517 -0.233297 10 1 0 3.527362 -0.376517 -1.668656 11 1 0 3.303564 -0.011832 1.909339 12 1 0 1.165978 0.006853 3.151826 13 1 0 -1.003328 0.014620 1.924839 14 1 0 -0.995749 0.006853 -0.567416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.407771 1.396270 0.000000 4 C 2.785143 2.423469 1.394130 0.000000 5 C 2.426982 2.814614 2.426982 1.402216 0.000000 6 C 1.394130 2.423469 2.785143 2.414442 1.402216 7 H 2.156629 3.409026 3.874098 3.401780 2.157611 8 N 3.713484 4.220040 3.713484 2.438844 1.406998 9 H 4.440208 4.725648 3.964601 2.588947 2.031989 10 H 3.964601 4.725648 4.440208 3.272782 2.031989 11 H 3.874098 3.409026 2.156629 1.088956 2.157611 12 H 3.397189 2.157812 1.087679 2.147522 3.407078 13 H 2.160422 1.086642 2.160422 3.408943 3.901236 14 H 1.087679 2.157812 3.397189 3.872776 3.407078 6 7 8 9 10 6 C 0.000000 7 H 1.088956 0.000000 8 N 2.438844 2.666366 0.000000 9 H 3.272782 3.603488 1.015196 0.000000 10 H 2.588947 2.417311 1.015196 1.660200 0.000000 11 H 3.401780 4.301732 2.666366 2.417311 3.603488 12 H 3.872776 4.961729 4.583731 4.671000 5.381464 13 H 3.408943 4.307001 5.306619 5.795977 5.795977 14 H 2.147522 2.472528 4.583731 5.381464 4.671000 11 12 13 14 11 H 0.000000 12 H 2.472528 0.000000 13 H 4.307001 2.492278 0.000000 14 H 4.961729 4.301840 2.492278 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007003 -1.171821 1.203885 2 6 0 0.011604 -1.879075 0.000000 3 6 0 0.007003 -1.171821 -1.203885 4 6 0 0.007003 0.222305 -1.207221 5 6 0 -0.007913 0.935471 0.000000 6 6 0 0.007003 0.222305 1.207221 7 1 0 0.008361 0.765774 2.150866 8 7 0 0.063745 2.340643 0.000000 9 1 0 -0.343831 2.759497 -0.830100 10 1 0 -0.343831 2.759497 0.830100 11 1 0 0.008361 0.765774 -2.150866 12 1 0 0.011544 -1.706753 -2.150920 13 1 0 0.011417 -2.965718 0.000000 14 1 0 0.011544 -1.706753 2.150920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6093504 2.5878390 1.7745360 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (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 -- -15.56581 -11.27459 -11.23401 -11.23398 -11.22302 Alpha occ. eigenvalues -- -11.22301 -11.21918 -1.21614 -1.11929 -1.00555 Alpha occ. eigenvalues -- -0.97941 -0.82522 -0.80511 -0.69664 -0.67522 Alpha occ. eigenvalues -- -0.64906 -0.59185 -0.58528 -0.57526 -0.52689 Alpha occ. eigenvalues -- -0.50017 -0.48382 -0.44226 -0.32984 -0.29013 Alpha virt. eigenvalues -- 0.14703 0.16461 0.22611 0.24619 0.27246 Alpha virt. eigenvalues -- 0.31249 0.31516 0.33908 0.34850 0.37576 Alpha virt. eigenvalues -- 0.44307 0.48186 0.50367 0.53220 0.54664 Alpha virt. eigenvalues -- 0.66376 0.74181 0.75431 0.76033 0.78946 Alpha virt. eigenvalues -- 0.81294 0.83590 0.83886 0.83902 0.84712 Alpha virt. eigenvalues -- 0.84754 0.86860 0.91467 0.92557 0.97800 Alpha virt. eigenvalues -- 1.01295 1.05515 1.11111 1.11144 1.12102 Alpha virt. eigenvalues -- 1.12166 1.18014 1.18319 1.19049 1.19056 Alpha virt. eigenvalues -- 1.21527 1.23384 1.26990 1.29639 1.34557 Alpha virt. eigenvalues -- 1.36048 1.44021 1.44697 1.52636 1.57844 Alpha virt. eigenvalues -- 1.65607 1.70586 1.72137 1.76697 1.77882 Alpha virt. eigenvalues -- 1.80080 1.80428 2.04962 2.08894 2.13405 Alpha virt. eigenvalues -- 2.17304 2.20383 2.24653 2.27874 2.30935 Alpha virt. eigenvalues -- 2.38976 2.40695 2.42681 2.46179 2.49943 Alpha virt. eigenvalues -- 2.51970 2.57465 2.60449 2.64474 2.79047 Alpha virt. eigenvalues -- 2.80245 2.82118 2.91128 2.92884 3.02000 Alpha virt. eigenvalues -- 3.07953 3.09297 3.09732 3.18382 3.23227 Alpha virt. eigenvalues -- 3.45709 3.79577 4.26043 4.51757 4.54643 Alpha virt. eigenvalues -- 4.55944 4.75959 4.78932 5.12403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857404 0.553263 -0.043109 -0.033641 -0.035280 0.551889 2 C 0.553263 4.928726 0.553263 -0.052118 -0.028295 -0.052118 3 C -0.043109 0.553263 4.857404 0.551889 -0.035280 -0.033641 4 C -0.033641 -0.052118 0.551889 4.973832 0.567498 -0.045077 5 C -0.035280 -0.028295 -0.035280 0.567498 4.506949 0.567498 6 C 0.551889 -0.052118 -0.033641 -0.045077 0.567498 4.973832 7 H -0.025888 0.002383 0.000142 0.002721 -0.035902 0.378745 8 N 0.002234 0.000380 0.002234 -0.062842 0.298565 -0.062842 9 H -0.000101 0.000006 0.000048 -0.005180 -0.030822 0.004001 10 H 0.000048 0.000006 -0.000101 0.004001 -0.030822 -0.005180 11 H 0.000142 0.002383 -0.025888 0.378745 -0.035902 0.002721 12 H 0.002517 -0.029226 0.380829 -0.030041 0.001745 0.000304 13 H -0.030178 0.382866 -0.030178 0.002405 0.000341 0.002405 14 H 0.380829 -0.029226 0.002517 0.000304 0.001745 -0.030041 7 8 9 10 11 12 1 C -0.025888 0.002234 -0.000101 0.000048 0.000142 0.002517 2 C 0.002383 0.000380 0.000006 0.000006 0.002383 -0.029226 3 C 0.000142 0.002234 0.000048 -0.000101 -0.025888 0.380829 4 C 0.002721 -0.062842 -0.005180 0.004001 0.378745 -0.030041 5 C -0.035902 0.298565 -0.030822 -0.030822 -0.035902 0.001745 6 C 0.378745 -0.062842 0.004001 -0.005180 0.002721 0.000304 7 H 0.486863 -0.002208 -0.000073 0.003020 -0.000113 0.000010 8 N -0.002208 7.044916 0.330848 0.330848 -0.002208 -0.000075 9 H -0.000073 0.330848 0.366898 -0.023919 0.003020 -0.000005 10 H 0.003020 0.330848 -0.023919 0.366898 -0.000073 0.000002 11 H -0.000113 -0.002208 0.003020 -0.000073 0.486863 -0.001744 12 H 0.000010 -0.000075 -0.000005 0.000002 -0.001744 0.477257 13 H -0.000106 0.000003 0.000000 0.000000 -0.000106 -0.001434 14 H -0.001744 -0.000075 0.000002 -0.000005 0.000010 -0.000110 13 14 1 C -0.030178 0.380829 2 C 0.382866 -0.029226 3 C -0.030178 0.002517 4 C 0.002405 0.000304 5 C 0.000341 0.001745 6 C 0.002405 -0.030041 7 H -0.000106 -0.001744 8 N 0.000003 -0.000075 9 H 0.000000 0.000002 10 H 0.000000 -0.000005 11 H -0.000106 0.000010 12 H -0.001434 -0.000110 13 H 0.480858 -0.001434 14 H -0.001434 0.477257 Mulliken charges: 1 1 C -0.180127 2 C -0.232292 3 C -0.180127 4 C -0.252497 5 C 0.287962 6 C -0.252497 7 H 0.192151 8 N -0.879779 9 H 0.355277 10 H 0.355277 11 H 0.192151 12 H 0.199971 13 H 0.194559 14 H 0.199971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019844 2 C -0.037733 3 C 0.019844 4 C -0.060346 5 C 0.287962 6 C -0.060346 8 N -0.169226 Electronic spatial extent (au): = 687.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3811 Y= 0.7514 Z= 0.0000 Tot= 1.5723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5884 YY= -35.6762 ZZ= -35.9700 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1769 YY= 3.7353 ZZ= 3.4415 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3082 YYY= 10.8057 ZZZ= 0.0000 XYY= -12.0932 XXY= 3.0925 XXZ= 0.0000 XZZ= -0.8676 YZZ= 4.6244 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.3769 YYYY= -505.2441 ZZZZ= -275.5588 XXXY= -0.7559 XXXZ= 0.0000 YYYX= -33.0512 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.9847 XXZZ= -64.9747 YYZZ= -120.0396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2400 N-N= 2.709532669717D+02 E-N=-1.207919711380D+03 KE= 2.850968455609D+02 Symmetry A' KE= 2.023615749752D+02 Symmetry A" KE= 8.273527058578D+01 B after Tr= 0.002933 0.005933 -0.001705 Rot= 1.000000 0.000459 0.000000 0.000790 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39626982 B2=1.39626982 B3=1.39413003 B4=1.40221647 B5=1.39413003 B6=1.08895633 B7=1.40699816 B8=1.0151958 B9=1.0151958 B10=1.08895633 B11=1.0876795 B12=1.08664245 B13=1.0876795 A1=119.13250121 A2=120.57012621 A3=120.43348101 A4=120.57012621 A5=120.0757895 A6=120.49061888 A7=113.05420993 A8=113.05420993 A9=119.48781396 A10=119.32251549 A11=120.43299923 A12=120.10551325 D1=0.4328611 D2=-0.92615451 D3=-0.4328611 D4=-179.69815683 D5=-176.60996508 D6=-155.13307892 D7=-29.72571504 D8=-179.2309793 D9=179.56745322 D10=-179.98921237 D11=-179.93538833 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C6H7N1\ZDANOVSKAIA\21-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Aniline\\0,1\C,-0.0 574268105,-0.0031095865,-0.0174129552\C,-0.0638932045,0.0059252869,1.3 788126628\C,1.1525076839,-0.0031095865,2.0642735804\C,2.359479836,-0.0 118505232,1.3666057827\C,2.3693253661,-0.0312376565,-0.035442092\C,1.1 461928899,-0.0118505232,-0.7208486303\H,1.1418647645,-0.0138997863,-1. 8097944315\N,3.5845597267,0.0316088966,-0.7417703246\H,4.3616072524,-0 .3785849941,-0.2332817613\H,3.5273363674,-0.3785849941,-1.668640846\H, 3.3035380437,-0.0138997863,1.9093541509\H,1.1659522178,0.0047850421,3. 1518413315\H,-1.0033542493,0.0125520012,1.9248537236\H,-0.9957753282,0 .0047850421,-0.5674006169\\Version=EM64L-G09RevD.01\State=1-A'\HF=-285 .7289097\MP2=-286.6502507\RMSD=7.189e-09\RMSF=3.590e-05\Dipole=0.31554 99,-0.5290528,-0.1834064\PG=CS [SG(C2H1N1),X(C4H6)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 13 minutes 40.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:23:28 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-13362/350898/Gau-13340.chk" ------- Aniline ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.057400845,-0.0010419075,-0.0174280473 C,0,-0.0638672389,0.0079929658,1.3787975707 C,0,1.1525336494,-0.0010419075,2.0642584883 C,0,2.3595058016,-0.0097828442,1.3665906906 C,0,2.3693513317,-0.0291699775,-0.0354571841 C,0,1.1462188554,-0.0097828442,-0.7208637224 H,0,1.1418907301,-0.0118321073,-1.8098095236 N,0,3.5845856922,0.0336765756,-0.7417854167 H,0,4.3616332179,-0.3765173151,-0.2332968534 H,0,3.5273623329,-0.3765173151,-1.668655938 H,0,3.3035640092,-0.0118321073,1.9093390588 H,0,1.1659781834,0.0068527211,3.1518262394 H,0,-1.0033282837,0.0146196801,1.9248386315 H,0,-0.9957493627,0.0068527211,-0.567415709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4022 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.089 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4022 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.407 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.089 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0152 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0152 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5701 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1055 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.3225 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1325 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.433 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.433 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5701 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1055 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.3225 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4335 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0758 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.4878 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8441 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.4906 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.4906 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4335 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0758 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4878 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.0542 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 113.0542 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 109.7054 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4329 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9892 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.9354 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.5083 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.9262 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.6982 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.5675 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) -0.1918 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4329 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.9354 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9892 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -0.5083 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9262 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.6982 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.5675 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.1918 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 1.3897 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 176.61 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.231 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -4.0107 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -1.3897 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.231 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -176.61 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 4.0107 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 29.7257 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 155.1331 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -155.1331 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) -29.7257 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 -0.057401 -0.001042 -0.017428 2 6 0 -0.063867 0.007993 1.378798 3 6 0 1.152534 -0.001042 2.064258 4 6 0 2.359506 -0.009783 1.366591 5 6 0 2.369351 -0.029170 -0.035457 6 6 0 1.146219 -0.009783 -0.720864 7 1 0 1.141891 -0.011832 -1.809810 8 7 0 3.584586 0.033677 -0.741785 9 1 0 4.361633 -0.376517 -0.233297 10 1 0 3.527362 -0.376517 -1.668656 11 1 0 3.303564 -0.011832 1.909339 12 1 0 1.165978 0.006853 3.151826 13 1 0 -1.003328 0.014620 1.924839 14 1 0 -0.995749 0.006853 -0.567416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.407771 1.396270 0.000000 4 C 2.785143 2.423469 1.394130 0.000000 5 C 2.426982 2.814614 2.426982 1.402216 0.000000 6 C 1.394130 2.423469 2.785143 2.414442 1.402216 7 H 2.156629 3.409026 3.874098 3.401780 2.157611 8 N 3.713484 4.220040 3.713484 2.438844 1.406998 9 H 4.440208 4.725648 3.964601 2.588947 2.031989 10 H 3.964601 4.725648 4.440208 3.272782 2.031989 11 H 3.874098 3.409026 2.156629 1.088956 2.157611 12 H 3.397189 2.157812 1.087679 2.147522 3.407078 13 H 2.160422 1.086642 2.160422 3.408943 3.901236 14 H 1.087679 2.157812 3.397189 3.872776 3.407078 6 7 8 9 10 6 C 0.000000 7 H 1.088956 0.000000 8 N 2.438844 2.666366 0.000000 9 H 3.272782 3.603488 1.015196 0.000000 10 H 2.588947 2.417311 1.015196 1.660200 0.000000 11 H 3.401780 4.301732 2.666366 2.417311 3.603488 12 H 3.872776 4.961729 4.583731 4.671000 5.381464 13 H 3.408943 4.307001 5.306619 5.795977 5.795977 14 H 2.147522 2.472528 4.583731 5.381464 4.671000 11 12 13 14 11 H 0.000000 12 H 2.472528 0.000000 13 H 4.307001 2.492278 0.000000 14 H 4.961729 4.301840 2.492278 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007003 -1.171821 1.203885 2 6 0 0.011604 -1.879075 0.000000 3 6 0 0.007003 -1.171821 -1.203885 4 6 0 0.007003 0.222305 -1.207221 5 6 0 -0.007913 0.935471 0.000000 6 6 0 0.007003 0.222305 1.207221 7 1 0 0.008361 0.765774 2.150866 8 7 0 0.063745 2.340643 0.000000 9 1 0 -0.343831 2.759497 -0.830100 10 1 0 -0.343831 2.759497 0.830100 11 1 0 0.008361 0.765774 -2.150866 12 1 0 0.011544 -1.706753 -2.150920 13 1 0 0.011417 -2.965718 0.000000 14 1 0 0.011544 -1.706753 2.150920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6093504 2.5878390 1.7745360 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9532669717 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.99D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350898/Gau-13340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') 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) = -285.728909748 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0022 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: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 6833800 words. Estimated scratch disk usage= 35800269 words. Actual scratch disk usage= 32709837 words. GetIJB would need an additional 89639584 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 8 to 25 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536778920D-01 E2= -0.1225489398D+00 alpha-beta T2 = 0.2378362695D+00 E2= -0.6762431124D+00 beta-beta T2 = 0.4536778920D-01 E2= -0.1225489398D+00 ANorm= 0.1152636911D+01 E2 = -0.9213409921D+00 EUMP2 = -0.28665025074003D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 45. 42 vectors produced by pass 0 Test12= 5.22D-15 2.22D-09 XBig12= 3.13D+01 3.59D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.22D-15 2.22D-09 XBig12= 1.32D+00 2.09D-01. 42 vectors produced by pass 2 Test12= 5.22D-15 2.22D-09 XBig12= 1.66D-02 3.22D-02. 42 vectors produced by pass 3 Test12= 5.22D-15 2.22D-09 XBig12= 1.26D-04 1.84D-03. 42 vectors produced by pass 4 Test12= 5.22D-15 2.22D-09 XBig12= 7.07D-07 1.27D-04. 42 vectors produced by pass 5 Test12= 5.22D-15 2.22D-09 XBig12= 3.60D-09 1.31D-05. 36 vectors produced by pass 6 Test12= 5.22D-15 2.22D-09 XBig12= 1.88D-11 7.11D-07. 3 vectors produced by pass 7 Test12= 5.22D-15 2.22D-09 XBig12= 7.67D-14 4.49D-08. 2 vectors produced by pass 8 Test12= 5.22D-15 2.22D-09 XBig12= 3.69D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 293 with 45 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 = 11045000 In DefCFB: NBatch= 1 ICI= 25 ICA= 94 LFMax= 19 Large arrays: LIAPS= 133113400 LIARS= 29363250 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 33100627 LASXX= 17855800 LTotXX= 17855800 LenRXX= 36191550 LTotAB= 18335750 MaxLAS= 12730025 LenRXY= 0 NonZer= 54047350 LenScr= 82614272 LnRSAI= 12730025 LnScr1= 19848192 LExtra= 0 Total= 151384039 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 501080 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536778920D-01 E2= -0.1225489398D+00 alpha-beta T2 = 0.2378362695D+00 E2= -0.6762431124D+00 beta-beta T2 = 0.4536778920D-01 E2= -0.1225489398D+00 ANorm= 0.1630074752D+01 E2 = -0.9213409921D+00 EUMP2 = -0.28665025074003D+03 IDoAtm=11111111111111 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=4.75D-03 Max=8.58D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.12D-04 Max=8.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.19D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-05 Max=3.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.87D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.13D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-07 Max=4.70D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-08 Max=7.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.90D-09 Max=7.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-09 Max=2.62D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.96D-10 Max=3.96D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.15D-11 Max=3.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 15 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. Would need an additional 18296481 words for in-memory AO integral storage. DD1Dir will call FoFJK 13 times, MxPair= 50 NAB= 325 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 50 IRICut= 62 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 50 NMatS0= 0 NMatT0= 25 NMatD0= 50 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 9.30% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (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 -- -15.56581 -11.27459 -11.23401 -11.23398 -11.22302 Alpha occ. eigenvalues -- -11.22301 -11.21918 -1.21614 -1.11929 -1.00555 Alpha occ. eigenvalues -- -0.97941 -0.82522 -0.80511 -0.69664 -0.67522 Alpha occ. eigenvalues -- -0.64906 -0.59185 -0.58528 -0.57526 -0.52689 Alpha occ. eigenvalues -- -0.50017 -0.48382 -0.44226 -0.32984 -0.29013 Alpha virt. eigenvalues -- 0.14703 0.16461 0.22611 0.24619 0.27246 Alpha virt. eigenvalues -- 0.31249 0.31516 0.33908 0.34850 0.37576 Alpha virt. eigenvalues -- 0.44307 0.48186 0.50367 0.53220 0.54664 Alpha virt. eigenvalues -- 0.66376 0.74181 0.75431 0.76033 0.78946 Alpha virt. eigenvalues -- 0.81294 0.83590 0.83886 0.83902 0.84712 Alpha virt. eigenvalues -- 0.84754 0.86860 0.91467 0.92557 0.97800 Alpha virt. eigenvalues -- 1.01295 1.05515 1.11111 1.11144 1.12102 Alpha virt. eigenvalues -- 1.12166 1.18014 1.18319 1.19049 1.19056 Alpha virt. eigenvalues -- 1.21527 1.23384 1.26990 1.29639 1.34557 Alpha virt. eigenvalues -- 1.36048 1.44021 1.44697 1.52636 1.57844 Alpha virt. eigenvalues -- 1.65607 1.70586 1.72137 1.76697 1.77882 Alpha virt. eigenvalues -- 1.80080 1.80428 2.04962 2.08894 2.13405 Alpha virt. eigenvalues -- 2.17304 2.20383 2.24653 2.27874 2.30935 Alpha virt. eigenvalues -- 2.38976 2.40695 2.42681 2.46179 2.49943 Alpha virt. eigenvalues -- 2.51970 2.57465 2.60449 2.64474 2.79047 Alpha virt. eigenvalues -- 2.80245 2.82118 2.91128 2.92884 3.02000 Alpha virt. eigenvalues -- 3.07953 3.09297 3.09732 3.18382 3.23227 Alpha virt. eigenvalues -- 3.45709 3.79577 4.26043 4.51757 4.54643 Alpha virt. eigenvalues -- 4.55944 4.75959 4.78932 5.12403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857404 0.553263 -0.043109 -0.033641 -0.035280 0.551889 2 C 0.553263 4.928726 0.553263 -0.052118 -0.028295 -0.052118 3 C -0.043109 0.553263 4.857404 0.551889 -0.035280 -0.033641 4 C -0.033641 -0.052118 0.551889 4.973832 0.567498 -0.045077 5 C -0.035280 -0.028295 -0.035280 0.567498 4.506949 0.567498 6 C 0.551889 -0.052118 -0.033641 -0.045077 0.567498 4.973832 7 H -0.025888 0.002383 0.000142 0.002721 -0.035902 0.378745 8 N 0.002234 0.000380 0.002234 -0.062842 0.298565 -0.062842 9 H -0.000101 0.000006 0.000048 -0.005180 -0.030822 0.004001 10 H 0.000048 0.000006 -0.000101 0.004001 -0.030822 -0.005180 11 H 0.000142 0.002383 -0.025888 0.378745 -0.035902 0.002721 12 H 0.002517 -0.029226 0.380829 -0.030041 0.001745 0.000304 13 H -0.030178 0.382866 -0.030178 0.002405 0.000341 0.002405 14 H 0.380829 -0.029226 0.002517 0.000304 0.001745 -0.030041 7 8 9 10 11 12 1 C -0.025888 0.002234 -0.000101 0.000048 0.000142 0.002517 2 C 0.002383 0.000380 0.000006 0.000006 0.002383 -0.029226 3 C 0.000142 0.002234 0.000048 -0.000101 -0.025888 0.380829 4 C 0.002721 -0.062842 -0.005180 0.004001 0.378745 -0.030041 5 C -0.035902 0.298565 -0.030822 -0.030822 -0.035902 0.001745 6 C 0.378745 -0.062842 0.004001 -0.005180 0.002721 0.000304 7 H 0.486863 -0.002208 -0.000073 0.003020 -0.000113 0.000010 8 N -0.002208 7.044916 0.330848 0.330848 -0.002208 -0.000075 9 H -0.000073 0.330848 0.366898 -0.023919 0.003020 -0.000005 10 H 0.003020 0.330848 -0.023919 0.366898 -0.000073 0.000002 11 H -0.000113 -0.002208 0.003020 -0.000073 0.486863 -0.001744 12 H 0.000010 -0.000075 -0.000005 0.000002 -0.001744 0.477257 13 H -0.000106 0.000003 0.000000 0.000000 -0.000106 -0.001434 14 H -0.001744 -0.000075 0.000002 -0.000005 0.000010 -0.000110 13 14 1 C -0.030178 0.380829 2 C 0.382866 -0.029226 3 C -0.030178 0.002517 4 C 0.002405 0.000304 5 C 0.000341 0.001745 6 C 0.002405 -0.030041 7 H -0.000106 -0.001744 8 N 0.000003 -0.000075 9 H 0.000000 0.000002 10 H 0.000000 -0.000005 11 H -0.000106 0.000010 12 H -0.001434 -0.000110 13 H 0.480858 -0.001434 14 H -0.001434 0.477257 Mulliken charges: 1 1 C -0.180127 2 C -0.232291 3 C -0.180127 4 C -0.252497 5 C 0.287962 6 C -0.252497 7 H 0.192151 8 N -0.879779 9 H 0.355277 10 H 0.355277 11 H 0.192151 12 H 0.199971 13 H 0.194559 14 H 0.199971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019844 2 C -0.037733 3 C 0.019844 4 C -0.060346 5 C 0.287962 6 C -0.060346 8 N -0.169226 APT charges: 1 1 C 0.028974 2 C -0.118529 3 C 0.028974 4 C -0.114929 5 C 0.442823 6 C -0.114929 7 H 0.026399 8 N -0.668134 9 H 0.189051 10 H 0.189051 11 H 0.026399 12 H 0.027525 13 H 0.029800 14 H 0.027525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056499 2 C -0.088729 3 C 0.056499 4 C -0.088530 5 C 0.442823 6 C -0.088530 8 N -0.290032 Electronic spatial extent (au): = 687.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3811 Y= 0.7514 Z= 0.0000 Tot= 1.5723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5884 YY= -35.6762 ZZ= -35.9700 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1769 YY= 3.7353 ZZ= 3.4415 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3082 YYY= 10.8057 ZZZ= 0.0000 XYY= -12.0932 XXY= 3.0925 XXZ= 0.0000 XZZ= -0.8676 YZZ= 4.6244 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.3769 YYYY= -505.2441 ZZZZ= -275.5588 XXXY= -0.7559 XXXZ= 0.0000 YYYX= -33.0512 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.9847 XXZZ= -64.9747 YYZZ= -120.0396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2400 N-N= 2.709532669717D+02 E-N=-1.207919711325D+03 KE= 2.850968454652D+02 Symmetry A' KE= 2.023615748739D+02 Symmetry A" KE= 8.273527059126D+01 Exact polarizability: 24.168 -1.137 88.162 0.000 0.000 74.888 Approx polarizability: 27.591 -0.582 78.393 0.000 0.000 73.106 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -2.1918 -0.0007 -0.0005 -0.0005 2.0266 3.1091 Low frequencies --- 218.2977 252.3042 382.3624 Diagonal vibrational polarizability: 12.6383517 18.6413764 12.8014455 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 -- 218.2977 252.3042 382.3624 Red. masses -- 3.7953 1.0619 2.9088 Frc consts -- 0.1066 0.0398 0.2506 IR Inten -- 4.8375 28.9151 0.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 2 6 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.02 4 6 -0.25 0.00 0.00 -0.03 0.00 0.00 -0.01 0.05 0.15 5 6 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.17 6 6 -0.25 0.00 0.00 0.03 0.00 0.00 0.01 -0.05 0.15 7 1 -0.30 0.00 0.00 0.09 0.01 -0.01 -0.01 -0.16 0.21 8 7 0.24 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 9 1 0.38 0.11 0.00 0.65 -0.01 -0.27 -0.01 -0.35 -0.42 10 1 0.38 0.11 0.00 -0.65 0.01 -0.27 0.01 0.35 -0.42 11 1 -0.30 0.00 0.00 -0.09 -0.01 -0.01 0.01 0.16 0.21 12 1 0.04 0.00 0.00 -0.02 -0.01 0.00 0.01 0.18 -0.08 13 1 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 14 1 0.04 0.00 0.00 0.02 0.01 0.00 -0.01 -0.18 -0.08 4 5 6 A" A' A' Frequencies -- 397.5297 453.7963 508.3906 Red. masses -- 3.5045 6.5544 3.5220 Frc consts -- 0.3263 0.7953 0.5363 IR Inten -- 0.5107 7.1372 24.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.00 0.35 0.00 0.00 0.02 0.00 0.00 2 6 0.00 0.00 0.00 -0.43 0.01 0.00 0.02 0.01 0.00 3 6 -0.24 0.00 0.00 0.35 0.00 0.00 0.02 0.00 0.00 4 6 0.24 0.00 0.00 -0.19 0.00 -0.01 -0.13 0.00 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.43 -0.01 0.00 6 6 -0.24 0.00 0.00 -0.19 0.00 0.01 -0.13 0.00 0.01 7 1 -0.40 0.00 0.01 0.35 0.02 0.00 -0.30 0.00 0.01 8 7 0.00 0.00 0.00 0.02 -0.02 0.00 -0.06 0.02 0.00 9 1 0.13 -0.01 -0.06 0.08 0.02 -0.01 -0.30 -0.19 0.01 10 1 -0.13 0.01 -0.06 0.08 0.02 0.01 -0.30 -0.19 -0.01 11 1 0.40 0.00 0.01 0.35 0.02 0.00 -0.30 0.00 -0.01 12 1 -0.45 0.00 0.00 0.33 0.00 0.00 -0.40 -0.01 0.00 13 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.14 0.01 0.00 14 1 0.45 0.00 0.00 0.33 0.00 0.00 -0.40 -0.01 0.00 7 8 9 A' A" A' Frequencies -- 537.5351 636.0817 708.3959 Red. masses -- 6.4831 6.3255 1.2030 Frc consts -- 1.1037 1.5079 0.3557 IR Inten -- 1.8078 0.2349 87.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.15 0.00 -0.27 0.24 0.06 0.01 -0.02 2 6 0.01 0.35 0.00 0.00 0.00 0.13 0.01 -0.02 0.00 3 6 -0.01 0.12 -0.15 0.00 0.27 0.24 0.06 0.01 0.02 4 6 0.01 0.06 -0.16 0.00 0.24 -0.19 0.03 0.01 0.01 5 6 -0.01 -0.26 0.00 0.00 0.00 -0.12 -0.02 0.02 0.00 6 6 0.01 0.06 0.16 0.00 -0.24 -0.19 0.03 0.01 -0.01 7 1 0.02 0.29 0.03 0.00 -0.11 -0.26 -0.40 -0.01 0.00 8 7 -0.02 -0.38 0.00 0.00 0.00 -0.07 -0.05 -0.05 0.00 9 1 0.08 -0.33 -0.01 0.01 -0.04 -0.10 0.32 0.17 -0.06 10 1 0.08 -0.33 0.01 -0.01 0.04 -0.10 0.32 0.17 0.06 11 1 0.02 0.29 -0.03 0.00 0.11 -0.26 -0.40 -0.01 0.00 12 1 0.00 -0.07 -0.04 -0.01 0.14 0.32 -0.31 0.02 0.00 13 1 -0.01 0.35 0.00 0.00 0.00 -0.31 -0.45 -0.02 0.00 14 1 0.00 -0.07 0.04 0.01 -0.14 0.32 -0.31 0.02 0.00 10 11 12 A' A" A' Frequencies -- 747.2446 799.3701 819.3847 Red. masses -- 1.5594 1.2526 1.2599 Frc consts -- 0.5130 0.4716 0.4984 IR Inten -- 350.1635 0.3273 1.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.04 0.04 0.00 0.00 0.00 0.01 -0.02 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.12 -0.01 0.00 3 6 0.05 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.01 0.02 4 6 0.01 -0.01 -0.02 -0.10 0.00 0.00 -0.06 0.01 0.01 5 6 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.02 0.10 0.00 0.00 -0.06 0.01 -0.01 7 1 -0.24 0.01 0.01 -0.65 -0.01 0.00 0.51 0.01 -0.01 8 7 0.13 0.09 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 9 1 -0.48 -0.23 0.10 0.04 -0.01 -0.02 0.01 -0.01 0.00 10 1 -0.48 -0.23 -0.10 -0.04 0.01 -0.02 0.01 -0.01 0.00 11 1 -0.24 0.01 -0.01 0.65 0.01 0.00 0.51 0.01 0.01 12 1 -0.17 -0.07 -0.01 0.26 -0.01 0.00 -0.20 0.03 0.01 13 1 -0.43 0.04 0.00 0.00 0.00 0.01 -0.61 -0.01 0.00 14 1 -0.17 -0.07 0.01 -0.26 0.01 0.00 -0.20 0.03 -0.01 13 14 15 A' A" A' Frequencies -- 844.9211 871.1982 880.1133 Red. masses -- 3.3228 1.2591 1.1013 Frc consts -- 1.3976 0.5631 0.5026 IR Inten -- 16.5432 0.0515 2.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.19 0.10 0.00 0.00 0.03 0.00 0.00 2 6 0.02 0.11 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 0.00 -0.12 -0.19 -0.10 0.00 0.00 0.03 0.00 0.00 4 6 -0.01 -0.06 -0.14 0.04 0.00 0.00 0.02 0.00 0.00 5 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 6 6 -0.01 -0.06 0.14 -0.04 0.00 0.00 0.02 0.00 0.00 7 1 0.13 -0.02 0.13 0.26 0.00 0.00 0.19 0.01 -0.01 8 7 -0.07 0.19 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.28 0.39 -0.05 0.00 0.00 0.00 -0.02 -0.01 0.01 10 1 0.28 0.39 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 11 1 0.13 -0.02 -0.13 -0.26 0.00 0.00 0.19 0.01 0.01 12 1 -0.06 -0.33 -0.07 0.65 0.01 0.00 -0.55 0.00 0.00 13 1 -0.03 0.10 0.00 0.00 0.00 0.00 0.56 0.00 0.00 14 1 -0.06 -0.33 0.07 -0.65 -0.01 0.00 -0.55 0.00 0.00 16 17 18 A' A' A" Frequencies -- 1024.9645 1069.6522 1099.5711 Red. masses -- 5.9985 2.1522 1.6053 Frc consts -- 3.7129 1.4508 1.1435 IR Inten -- 0.1991 2.5196 4.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.09 0.00 -0.02 0.17 0.00 -0.05 0.06 2 6 0.00 0.35 0.00 0.00 -0.17 0.00 0.00 0.00 -0.08 3 6 0.00 -0.03 -0.09 0.00 -0.02 -0.17 0.00 0.05 0.06 4 6 -0.01 -0.17 0.36 0.00 0.07 0.05 0.00 -0.08 0.08 5 6 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 6 6 -0.01 -0.17 -0.36 0.00 0.07 -0.05 0.00 0.08 0.08 7 1 0.01 -0.07 -0.43 -0.01 0.38 -0.22 -0.02 0.28 -0.03 8 7 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 9 1 0.06 0.02 -0.02 0.00 -0.03 0.00 0.09 0.44 0.12 10 1 0.06 0.02 0.02 0.00 -0.03 0.00 -0.09 -0.44 0.12 11 1 0.01 -0.07 0.43 -0.01 0.38 0.22 0.02 -0.28 -0.03 12 1 -0.01 0.03 -0.11 0.00 0.31 -0.37 0.00 0.27 -0.06 13 1 -0.01 0.36 0.00 0.00 -0.19 0.00 0.00 0.00 -0.46 14 1 -0.01 0.03 0.11 0.00 0.31 0.37 0.00 -0.27 -0.06 19 20 21 A" A" A' Frequencies -- 1174.7489 1213.0380 1231.9241 Red. masses -- 1.2030 1.0608 1.1181 Frc consts -- 0.9781 0.9197 0.9997 IR Inten -- 2.4275 0.7699 3.6446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.03 2 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 -0.01 0.00 3 6 0.00 0.02 0.02 0.00 0.03 -0.02 0.00 -0.04 0.03 4 6 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.04 0.02 5 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 -0.01 0.00 6 6 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.04 -0.02 7 1 0.00 0.38 -0.21 0.00 0.18 -0.11 -0.01 0.44 -0.25 8 7 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 -0.47 -0.11 0.00 -0.02 0.00 0.01 0.02 0.00 10 1 0.10 0.47 -0.11 0.00 0.02 0.00 0.01 0.02 0.00 11 1 0.00 -0.38 -0.21 0.00 -0.18 -0.11 -0.01 0.44 0.25 12 1 0.00 0.06 0.00 0.00 0.42 -0.24 0.00 -0.42 0.25 13 1 0.00 0.00 -0.33 0.00 0.00 0.66 0.00 -0.01 0.00 14 1 0.00 -0.06 0.00 0.00 -0.42 -0.24 0.00 -0.42 -0.25 22 23 24 A' A" A" Frequencies -- 1328.9425 1385.3655 1473.7216 Red. masses -- 2.9430 1.2778 7.3230 Frc consts -- 3.0623 1.4449 9.3707 IR Inten -- 38.9601 0.0530 7.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.00 -0.04 -0.03 0.00 -0.24 -0.16 2 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.35 3 6 0.00 -0.07 -0.07 0.00 0.04 -0.03 0.00 0.24 -0.16 4 6 0.00 0.09 0.03 0.00 0.06 0.03 0.00 -0.24 -0.15 5 6 -0.01 0.32 0.00 0.00 0.00 0.08 0.00 0.00 0.35 6 6 0.00 0.09 -0.03 0.00 -0.06 0.03 0.00 0.24 -0.15 7 1 0.01 -0.33 0.23 -0.01 0.40 -0.23 0.00 -0.07 0.02 8 7 0.01 -0.17 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 9 1 -0.05 -0.31 -0.03 0.04 0.18 0.04 0.09 0.34 0.08 10 1 -0.05 -0.31 0.03 -0.04 -0.18 0.04 -0.09 -0.34 0.08 11 1 0.01 -0.33 -0.23 0.01 -0.40 -0.23 0.00 0.07 0.02 12 1 0.00 -0.38 0.09 0.00 -0.37 0.20 0.00 -0.10 0.02 13 1 0.00 -0.01 0.00 0.00 0.00 0.35 0.00 0.00 -0.37 14 1 0.00 -0.38 -0.09 0.00 0.37 0.20 0.00 0.10 0.02 25 26 27 A" A' A" Frequencies -- 1530.1532 1565.0235 1670.5690 Red. masses -- 2.3458 2.4431 5.8491 Frc consts -- 3.2360 3.5256 9.6177 IR Inten -- 3.5356 56.9503 0.9972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.02 0.00 0.14 0.11 0.00 0.09 0.20 2 6 0.00 0.00 0.13 0.00 -0.12 0.00 0.00 0.00 -0.35 3 6 0.00 -0.15 -0.02 0.00 0.14 -0.11 0.00 -0.09 0.20 4 6 0.00 0.13 -0.02 0.00 0.05 0.10 0.00 -0.08 -0.20 5 6 0.00 0.00 0.14 0.01 -0.18 0.00 0.00 0.00 0.36 6 6 0.00 -0.13 -0.02 0.00 0.05 -0.10 0.00 0.08 -0.20 7 1 -0.01 0.22 -0.24 0.01 -0.39 0.14 0.00 -0.25 -0.03 8 7 0.00 0.00 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.05 9 1 0.04 0.21 0.04 0.02 0.10 0.01 0.06 0.25 0.05 10 1 -0.04 -0.21 0.04 0.02 0.10 -0.01 -0.06 -0.25 0.05 11 1 0.01 -0.22 -0.24 0.01 -0.39 -0.14 0.00 0.25 -0.03 12 1 0.00 0.21 -0.25 0.00 -0.44 0.21 0.00 0.26 0.03 13 1 0.00 0.00 -0.60 0.00 -0.14 0.00 0.00 0.00 0.40 14 1 0.00 -0.21 -0.25 0.00 -0.44 -0.21 0.00 -0.26 0.03 28 29 30 A' A' A' Frequencies -- 1689.1330 1716.5534 3208.8354 Red. masses -- 3.4356 1.2995 1.0876 Frc consts -- 5.7755 2.2561 6.5979 IR Inten -- 25.7166 96.1618 13.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.05 0.00 0.04 0.01 0.00 -0.01 0.02 2 6 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.19 -0.05 0.00 0.04 -0.01 0.00 -0.01 -0.02 4 6 0.00 -0.22 -0.07 0.00 -0.05 -0.02 0.00 -0.03 0.05 5 6 -0.01 0.17 0.00 0.01 0.07 0.00 0.00 0.00 0.00 6 6 0.00 -0.22 0.07 0.00 -0.05 0.02 0.00 -0.03 -0.05 7 1 0.00 0.24 -0.19 0.00 0.04 -0.04 0.00 0.30 0.53 8 7 -0.01 0.03 0.00 0.03 -0.09 0.00 0.00 0.00 0.00 9 1 0.14 -0.39 -0.27 -0.26 0.49 0.41 0.00 0.00 0.00 10 1 0.14 -0.39 0.27 -0.26 0.49 -0.41 0.00 0.00 0.00 11 1 0.00 0.24 0.19 0.00 0.04 0.04 0.00 0.30 -0.53 12 1 0.00 -0.15 0.15 0.00 -0.04 0.03 0.00 0.16 0.29 13 1 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 14 1 0.00 -0.15 -0.15 0.00 -0.04 -0.03 0.00 0.16 -0.29 31 32 33 A" A' A" Frequencies -- 3210.2041 3226.2874 3232.0747 Red. masses -- 1.0894 1.0908 1.0950 Frc consts -- 6.6144 6.6897 6.7395 IR Inten -- 4.0539 1.3887 29.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.03 0.05 2 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 0.03 0.05 4 6 0.00 0.03 -0.05 0.00 0.02 -0.03 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 0.01 0.02 7 1 0.00 0.33 0.57 0.00 -0.17 -0.29 0.00 -0.13 -0.22 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.33 0.57 0.00 -0.17 0.29 0.00 0.13 -0.22 12 1 0.00 -0.12 -0.22 0.00 0.24 0.42 0.00 -0.32 -0.57 13 1 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 0.01 14 1 0.00 0.12 -0.22 0.00 0.24 -0.42 0.00 0.32 -0.57 34 35 36 A' A' A" Frequencies -- 3248.5408 3560.0908 3669.8286 Red. masses -- 1.0987 1.0490 1.0963 Frc consts -- 6.8315 7.8330 8.6987 IR Inten -- 13.6813 12.4954 10.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 0.08 9 1 0.00 0.00 0.00 0.26 -0.29 0.59 -0.28 0.29 -0.58 10 1 0.00 0.00 0.00 0.26 -0.29 -0.59 0.28 -0.29 -0.58 11 1 0.00 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.19 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.19 0.34 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 321.738004 697.393164 1017.021492 X -0.002001 0.000000 0.999998 Y 0.999998 0.000000 0.002001 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26921 0.12420 0.08516 Rotational constants (GHZ): 5.60935 2.58784 1.77454 Zero-point vibrational energy 308553.7 (Joules/Mol) 73.74610 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.08 363.01 550.13 571.96 652.91 (Kelvin) 731.46 773.39 915.18 1019.22 1075.12 1150.11 1178.91 1215.65 1253.46 1266.29 1474.69 1538.99 1582.04 1690.20 1745.29 1772.46 1912.05 1993.23 2120.35 2201.55 2251.72 2403.57 2430.28 2469.73 4616.79 4618.76 4641.90 4650.23 4673.92 5122.17 5280.06 Zero-point correction= 0.117522 (Hartree/Particle) Thermal correction to Energy= 0.123541 Thermal correction to Enthalpy= 0.124485 Thermal correction to Gibbs Free Energy= 0.088202 Sum of electronic and zero-point Energies= -286.532729 Sum of electronic and thermal Energies= -286.526710 Sum of electronic and thermal Enthalpies= -286.525766 Sum of electronic and thermal Free Energies= -286.562049 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.523 23.808 76.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.926 Vibrational 75.746 17.846 9.936 Vibration 1 0.646 1.813 1.973 Vibration 2 0.664 1.759 1.714 Vibration 3 0.752 1.508 1.030 Vibration 4 0.764 1.475 0.972 Vibration 5 0.812 1.353 0.784 Vibration 6 0.864 1.231 0.637 Vibration 7 0.893 1.167 0.571 Q Log10(Q) Ln(Q) Total Bot 0.269235D-40 -40.569869 -93.415575 Total V=0 0.306432D+14 13.486334 31.053431 Vib (Bot) 0.446216D-53 -53.350455 -122.843962 Vib (Bot) 1 0.906764D+00 -0.042506 -0.097873 Vib (Bot) 2 0.772710D+00 -0.111984 -0.257852 Vib (Bot) 3 0.472082D+00 -0.325983 -0.750603 Vib (Bot) 4 0.449169D+00 -0.347590 -0.800356 Vib (Bot) 5 0.376728D+00 -0.423972 -0.976231 Vib (Bot) 6 0.320866D+00 -0.493676 -1.136732 Vib (Bot) 7 0.295430D+00 -0.529545 -1.219323 Vib (V=0) 0.507864D+01 0.705747 1.625043 Vib (V=0) 1 0.153548D+01 0.186244 0.428844 Vib (V=0) 2 0.142037D+01 0.152401 0.350917 Vib (V=0) 3 0.118765D+01 0.074688 0.171976 Vib (V=0) 4 0.117213D+01 0.068974 0.158819 Vib (V=0) 5 0.112604D+01 0.051553 0.118706 Vib (V=0) 6 0.109410D+01 0.039057 0.089932 Vib (V=0) 7 0.108076D+01 0.033728 0.077662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352846D+08 7.547585 17.378956 Rotational 0.171002D+06 5.233002 12.049431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006332 -0.000034902 0.000003579 2 6 -0.000025887 0.000052081 0.000015046 3 6 0.000000024 -0.000034902 -0.000007273 4 6 0.000003824 0.000033766 0.000065389 5 6 0.000127147 -0.000032906 -0.000073902 6 6 -0.000054924 0.000033766 -0.000035688 7 1 0.000006401 -0.000005518 0.000012822 8 7 -0.000091847 -0.000034473 0.000053384 9 1 0.000002290 0.000015034 -0.000005899 10 1 0.000006259 0.000015034 0.000000929 11 1 -0.000007972 -0.000005518 -0.000011908 12 1 0.000006573 0.000009073 -0.000008113 13 1 0.000011477 -0.000019607 -0.000006671 14 1 0.000010303 0.000009073 -0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127147 RMS 0.000035905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096446 RMS 0.000016053 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00349 0.00724 0.01458 0.01510 0.01832 Eigenvalues --- 0.02088 0.02221 0.02405 0.02433 0.02569 Eigenvalues --- 0.02927 0.11419 0.11811 0.12055 0.12604 Eigenvalues --- 0.13129 0.14671 0.15834 0.18587 0.19539 Eigenvalues --- 0.19941 0.22353 0.35198 0.36346 0.36511 Eigenvalues --- 0.36750 0.36774 0.37096 0.39746 0.42705 Eigenvalues --- 0.45990 0.46515 0.47099 0.48752 0.49019 Eigenvalues --- 0.52396 Angle between quadratic step and forces= 66.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022238 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63857 0.00001 0.00000 0.00001 0.00001 2.63857 R2 2.63452 -0.00001 0.00000 -0.00002 -0.00002 2.63450 R3 2.05542 -0.00001 0.00000 -0.00002 -0.00002 2.05540 R4 2.63857 0.00001 0.00000 0.00001 0.00001 2.63857 R5 2.05346 -0.00001 0.00000 -0.00004 -0.00004 2.05342 R6 2.63452 -0.00001 0.00000 -0.00002 -0.00002 2.63450 R7 2.05542 -0.00001 0.00000 -0.00002 -0.00002 2.05540 R8 2.64981 0.00004 0.00000 0.00012 0.00012 2.64993 R9 2.05783 -0.00001 0.00000 -0.00004 -0.00004 2.05779 R10 2.64981 0.00004 0.00000 0.00012 0.00012 2.64993 R11 2.65884 -0.00010 0.00000 -0.00039 -0.00039 2.65845 R12 2.05783 -0.00001 0.00000 -0.00004 -0.00004 2.05779 R13 1.91844 -0.00001 0.00000 -0.00005 -0.00005 1.91839 R14 1.91844 -0.00001 0.00000 -0.00005 -0.00005 1.91839 A1 2.10435 0.00001 0.00000 0.00005 0.00005 2.10440 A2 2.09624 0.00000 0.00000 0.00003 0.00003 2.09626 A3 2.08257 -0.00001 0.00000 -0.00009 -0.00009 2.08248 A4 2.07925 0.00000 0.00000 -0.00006 -0.00006 2.07919 A5 2.10195 0.00000 0.00000 0.00003 0.00003 2.10198 A6 2.10195 0.00000 0.00000 0.00003 0.00003 2.10198 A7 2.10435 0.00001 0.00000 0.00005 0.00005 2.10440 A8 2.09624 0.00000 0.00000 0.00003 0.00003 2.09626 A9 2.08257 -0.00001 0.00000 -0.00009 -0.00009 2.08248 A10 2.10196 0.00000 0.00000 0.00001 0.00001 2.10197 A11 2.09572 0.00001 0.00000 0.00005 0.00005 2.09577 A12 2.08546 0.00000 0.00000 -0.00007 -0.00007 2.08539 A13 2.07422 -0.00001 0.00000 -0.00010 -0.00010 2.07412 A14 2.10296 0.00000 0.00000 0.00002 0.00002 2.10298 A15 2.10296 0.00000 0.00000 0.00002 0.00002 2.10298 A16 2.10196 0.00000 0.00000 0.00001 0.00001 2.10197 A17 2.09572 0.00001 0.00000 0.00005 0.00005 2.09577 A18 2.08546 0.00000 0.00000 -0.00007 -0.00007 2.08539 A19 1.97317 0.00002 0.00000 0.00039 0.00039 1.97355 A20 1.97317 0.00002 0.00000 0.00039 0.00039 1.97355 A21 1.91472 0.00000 0.00000 0.00029 0.00029 1.91501 D1 -0.00755 -0.00001 0.00000 -0.00099 -0.00099 -0.00855 D2 -3.14140 0.00001 0.00000 0.00040 0.00040 -3.14101 D3 -3.14046 0.00000 0.00000 0.00004 0.00004 -3.14042 D4 0.00887 0.00001 0.00000 0.00143 0.00143 0.01030 D5 0.01616 0.00001 0.00000 0.00103 0.00103 0.01720 D6 -3.13632 0.00000 0.00000 -0.00002 -0.00002 -3.13634 D7 -3.13404 0.00000 0.00000 0.00000 0.00000 -3.13404 D8 -0.00335 -0.00001 0.00000 -0.00105 -0.00105 -0.00439 D9 0.00755 0.00001 0.00000 0.00099 0.00099 0.00855 D10 3.14046 0.00000 0.00000 -0.00004 -0.00004 3.14042 D11 3.14140 -0.00001 0.00000 -0.00040 -0.00040 3.14101 D12 -0.00887 -0.00001 0.00000 -0.00143 -0.00143 -0.01030 D13 -0.01616 -0.00001 0.00000 -0.00103 -0.00103 -0.01720 D14 3.13632 0.00000 0.00000 0.00002 0.00002 3.13634 D15 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D16 0.00335 0.00001 0.00000 0.00105 0.00105 0.00439 D17 0.02425 0.00001 0.00000 0.00104 0.00104 0.02529 D18 3.08243 0.00000 0.00000 0.00025 0.00025 3.08268 D19 -3.12817 0.00000 0.00000 -0.00001 -0.00001 -3.12818 D20 -0.07000 -0.00001 0.00000 -0.00079 -0.00079 -0.07079 D21 -0.02425 -0.00001 0.00000 -0.00104 -0.00104 -0.02529 D22 3.12817 0.00000 0.00000 0.00001 0.00001 3.12818 D23 -3.08243 0.00000 0.00000 -0.00025 -0.00025 -3.08268 D24 0.07000 0.00001 0.00000 0.00079 0.00079 0.07079 D25 0.51881 -0.00001 0.00000 -0.00011 -0.00011 0.51870 D26 2.70758 0.00002 0.00000 0.00092 0.00092 2.70850 D27 -2.70758 -0.00002 0.00000 -0.00092 -0.00092 -2.70850 D28 -0.51881 0.00001 0.00000 0.00011 0.00011 -0.51870 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.027061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4022 -DE/DX = 0.0 ! ! R9 R(4,11) 1.089 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0 ! ! R11 R(5,8) 1.407 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.089 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0152 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0152 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5701 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1055 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.3225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1325 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.433 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5701 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1055 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.3225 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4335 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0758 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4878 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8441 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.4906 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.4906 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4335 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0758 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4878 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0542 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.0542 -DE/DX = 0.0 ! ! A21 A(9,8,10) 109.7054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.4329 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9892 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9354 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.5083 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9262 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6982 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.5675 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.1918 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.4329 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.9354 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9892 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.5083 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.9262 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.6982 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.5675 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.1918 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 1.3897 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 176.61 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.231 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -4.0107 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.3897 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.231 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -176.61 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 4.0107 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 29.7257 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 155.1331 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -155.1331 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1433 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:25:33 2019.