Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86489/Gau-18240.inp" -scrdir="/home/scan-user-1/run/86489/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18241. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6346611.cx1b/rwf ----------------------------------------------- # opt=tight mp2/6-311+g(2d,p) geom=connectivity ----------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=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; 1/7=10,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.33599 -1.12572 -0.00006 C -0.98728 -0.71064 -0.00008 C -0.98728 0.71064 0. C 0.33599 1.12572 0.00007 N 1.12038 0. 0.00005 H 2.12773 0. 0.0001 H 0.77289 -2.11339 -0.0001 H -1.8503 -1.36124 -0.00015 H -1.8503 1.36124 0. H 0.77289 2.11339 0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 estimate D2E/DX2 ! ! R2 R(1,5) 1.372 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.4213 estimate D2E/DX2 ! ! R5 R(2,8) 1.0808 estimate D2E/DX2 ! ! R6 R(3,4) 1.3868 estimate D2E/DX2 ! ! R7 R(3,9) 1.0808 estimate D2E/DX2 ! ! R8 R(4,5) 1.372 estimate D2E/DX2 ! ! R9 R(4,10) 1.08 estimate D2E/DX2 ! ! R10 R(5,6) 1.0074 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.4532 estimate D2E/DX2 ! ! A2 A(2,1,7) 131.2779 estimate D2E/DX2 ! ! A3 A(5,1,7) 121.2688 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.4152 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.5735 estimate D2E/DX2 ! ! A6 A(3,2,8) 127.0114 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.4153 estimate D2E/DX2 ! ! A8 A(2,3,9) 127.0113 estimate D2E/DX2 ! ! A9 A(4,3,9) 125.5735 estimate D2E/DX2 ! ! A10 A(3,4,5) 107.4532 estimate D2E/DX2 ! ! A11 A(3,4,10) 131.2779 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.2688 estimate D2E/DX2 ! ! A13 A(1,5,4) 110.2631 estimate D2E/DX2 ! ! A14 A(1,5,6) 124.8684 estimate D2E/DX2 ! ! A15 A(4,5,6) 124.8684 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0007 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.001 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 179.9986 estimate D2E/DX2 ! ! D7 D(7,1,5,4) 179.9995 estimate D2E/DX2 ! ! D8 D(7,1,5,6) -0.0009 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0002 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9996 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9998 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9998 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0001 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0008 estimate D2E/DX2 ! ! D18 D(3,4,5,6) -179.9988 estimate D2E/DX2 ! ! D19 D(10,4,5,1) -179.9995 estimate D2E/DX2 ! ! D20 D(10,4,5,6) 0.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335986 -1.125716 -0.000056 2 6 0 -0.987283 -0.710643 -0.000076 3 6 0 -0.987282 0.710643 0.000002 4 6 0 0.335986 1.125716 0.000073 5 7 0 1.120375 0.000000 0.000048 6 1 0 2.127735 0.000000 0.000104 7 1 0 0.772892 -2.113385 -0.000099 8 1 0 -1.850295 -1.361237 -0.000146 9 1 0 -1.850295 1.361237 0.000004 10 1 0 0.772892 2.113385 0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386840 0.000000 3 C 2.263460 1.421286 0.000000 4 C 2.251432 2.263461 1.386840 0.000000 5 N 1.372043 2.224238 2.224237 1.372043 0.000000 6 H 2.116034 3.195051 3.195050 2.116034 1.007360 7 H 1.079989 2.250756 3.327664 3.268434 2.141761 8 H 2.198930 1.080769 2.244433 3.311308 3.267697 9 H 3.311308 2.244432 1.080770 2.198930 3.267697 10 H 3.268434 3.327664 2.250755 1.079989 2.141761 6 7 8 9 10 6 H 0.000000 7 H 2.510378 0.000000 8 H 4.204484 2.728889 0.000000 9 H 4.204484 4.353632 2.722474 0.000000 10 H 2.510378 4.226770 4.353632 2.728889 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335976 -1.125719 0.000056 2 6 0 0.987289 -0.710634 0.000076 3 6 0 0.987276 0.710652 -0.000002 4 6 0 -0.335996 1.125713 -0.000073 5 7 0 -1.120375 -0.000010 -0.000048 6 1 0 -2.127735 -0.000018 -0.000104 7 1 0 -0.772874 -2.113392 0.000099 8 1 0 1.850307 -1.361221 0.000146 9 1 0 1.850283 1.361253 -0.000004 10 1 0 -0.772910 2.113378 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1435528 8.9689783 4.5277121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6318102142 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.98D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867190292 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0016 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10002795D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3695183990D-01 E2= -0.1012695788D+00 alpha-beta T2 = 0.1959825145D+00 E2= -0.5710776017D+00 beta-beta T2 = 0.3695183990D-01 E2= -0.1012695788D+00 ANorm= 0.1126892273D+01 E2 = -0.7736167593D+00 EUMP2 = -0.20964080705165D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.84D-03 Max=5.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.49D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.22D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.60D-05 Max=5.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-06 Max=3.78D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.33D-07 Max=2.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.06D-08 Max=2.61D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-09 Max=5.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.62D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.46D-10 Max=1.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.91D-11 Max=1.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.60789 -11.25472 -11.25468 -11.21226 -11.21121 Alpha occ. eigenvalues -- -1.29150 -1.04142 -0.97618 -0.79408 -0.76762 Alpha occ. eigenvalues -- -0.73612 -0.59286 -0.58471 -0.56501 -0.54707 Alpha occ. eigenvalues -- -0.53005 -0.34573 -0.29506 Alpha virt. eigenvalues -- 0.06127 0.07869 0.08581 0.09925 0.11093 Alpha virt. eigenvalues -- 0.11124 0.14565 0.14640 0.14745 0.15480 Alpha virt. eigenvalues -- 0.16197 0.16902 0.19917 0.20884 0.21911 Alpha virt. eigenvalues -- 0.22717 0.23376 0.27388 0.27933 0.28284 Alpha virt. eigenvalues -- 0.30369 0.31199 0.32365 0.33572 0.34547 Alpha virt. eigenvalues -- 0.35568 0.39040 0.40848 0.42277 0.51075 Alpha virt. eigenvalues -- 0.56739 0.58498 0.61696 0.67006 0.67195 Alpha virt. eigenvalues -- 0.69431 0.72689 0.73276 0.75391 0.75727 Alpha virt. eigenvalues -- 0.75768 0.77772 0.82385 0.82982 0.86793 Alpha virt. eigenvalues -- 0.91711 0.91986 0.93232 0.93891 0.94661 Alpha virt. eigenvalues -- 0.95125 0.97325 0.98934 1.02636 1.03595 Alpha virt. eigenvalues -- 1.03997 1.07760 1.12203 1.13383 1.18534 Alpha virt. eigenvalues -- 1.24283 1.24399 1.32726 1.34200 1.41397 Alpha virt. eigenvalues -- 1.44906 1.46967 1.51787 1.51966 1.53677 Alpha virt. eigenvalues -- 1.60736 1.61853 1.62602 1.66249 1.68907 Alpha virt. eigenvalues -- 1.69657 1.75610 1.80500 1.83523 1.90582 Alpha virt. eigenvalues -- 1.92429 2.03660 2.05079 2.13775 2.14188 Alpha virt. eigenvalues -- 2.36707 2.40675 2.42219 2.48171 2.61759 Alpha virt. eigenvalues -- 2.72759 2.74517 2.83283 2.93948 2.96777 Alpha virt. eigenvalues -- 2.98607 3.02081 3.06872 3.11761 3.13622 Alpha virt. eigenvalues -- 3.14683 3.20482 3.25238 3.38340 3.39884 Alpha virt. eigenvalues -- 3.44206 3.50188 3.51514 3.52489 3.58918 Alpha virt. eigenvalues -- 3.58991 3.61457 3.74699 3.76590 3.80734 Alpha virt. eigenvalues -- 3.84196 3.94010 3.96020 3.96710 3.96833 Alpha virt. eigenvalues -- 3.99011 4.01710 4.02528 4.08315 4.08589 Alpha virt. eigenvalues -- 4.09811 4.12202 4.30349 4.30508 4.37423 Alpha virt. eigenvalues -- 4.39903 4.41113 4.88163 4.99527 5.27294 Alpha virt. eigenvalues -- 5.41912 5.45153 5.45198 5.75023 5.84929 Alpha virt. eigenvalues -- 5.99427 6.04717 24.89879 25.16339 25.24523 Alpha virt. eigenvalues -- 25.26208 37.02650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974978 0.643554 -0.067394 -0.160555 0.327897 -0.040494 2 C 0.643554 4.723317 0.526304 -0.067394 -0.097994 0.007754 3 C -0.067394 0.526304 4.723316 0.643554 -0.097994 0.007754 4 C -0.160555 -0.067394 0.643554 4.974978 0.327897 -0.040494 5 N 0.327897 -0.097994 -0.097994 0.327897 6.497914 0.416777 6 H -0.040494 0.007754 0.007754 -0.040494 0.416777 0.392298 7 H 0.412078 -0.011260 0.000227 0.009035 -0.037712 -0.002668 8 H -0.048381 0.437346 -0.036942 0.007768 0.008882 -0.000190 9 H 0.007768 -0.036942 0.437345 -0.048381 0.008882 -0.000190 10 H 0.009035 0.000227 -0.011260 0.412078 -0.037712 -0.002668 7 8 9 10 1 C 0.412078 -0.048381 0.007768 0.009035 2 C -0.011260 0.437346 -0.036942 0.000227 3 C 0.000227 -0.036942 0.437345 -0.011260 4 C 0.009035 0.007768 -0.048381 0.412078 5 N -0.037712 0.008882 0.008882 -0.037712 6 H -0.002668 -0.000190 -0.000190 -0.002668 7 H 0.516826 -0.001938 -0.000102 -0.000114 8 H -0.001938 0.540668 -0.002238 -0.000102 9 H -0.000102 -0.002238 0.540668 -0.001938 10 H -0.000114 -0.000102 -0.001938 0.516826 Mulliken charges: 1 1 C -0.058484 2 C -0.124912 3 C -0.124911 4 C -0.058484 5 N -0.316838 6 H 0.262121 7 H 0.115628 8 H 0.095126 9 H 0.095126 10 H 0.115628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057144 2 C -0.029786 3 C -0.029785 4 C 0.057143 5 N -0.054717 Electronic spatial extent (au): = 307.7617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9036 Y= 0.0000 Z= -0.0001 Tot= 1.9036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6420 YY= -26.8961 ZZ= -35.2910 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9677 YY= 1.7136 ZZ= -6.6813 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3525 YYY= -0.0001 ZZZ= -0.0003 XYY= -3.3896 XXY= -0.0001 XXZ= -0.0005 XZZ= -2.5265 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.0494 YYYY= -177.8324 ZZZZ= -45.1373 XXXY= 0.0001 XXXZ= -0.0004 YYYX= 0.0001 YYYZ= 0.0020 ZZZX= -0.0033 ZZZY= 0.0055 XXYY= -55.7887 XXZZ= -43.4569 YYZZ= -47.4219 XXYZ= 0.0007 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.606318102142D+02 E-N=-8.083144367915D+02 KE= 2.085328021083D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 -0.001645489 0.000428707 0.000001834 2 6 0.001609426 0.001024731 -0.000000910 3 6 0.001607757 -0.001024516 -0.000000239 4 6 -0.001644858 -0.000428613 0.000001286 5 7 -0.001566925 -0.000000065 -0.000001762 6 1 0.001173438 -0.000000009 -0.000000534 7 1 -0.000297339 0.000436007 0.000000319 8 1 0.000530431 0.000146215 -0.000000147 9 1 0.000530917 -0.000146445 -0.000000039 10 1 -0.000297358 -0.000436012 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645489 RMS 0.000775690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156835 RMS 0.000584679 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01960 0.02042 0.02062 0.02068 0.02146 Eigenvalues --- 0.02178 0.02195 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.35901 Eigenvalues --- 0.35902 0.35996 0.35996 0.39260 0.42412 Eigenvalues --- 0.46417 0.46882 0.48647 0.50018 RFO step: Lambda=-3.52089736D-05 EMin= 1.95969431D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00183695 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62075 -0.00216 0.00000 -0.00457 -0.00457 2.61618 R2 2.59279 -0.00051 0.00000 -0.00083 -0.00083 2.59195 R3 2.04088 -0.00052 0.00000 -0.00144 -0.00144 2.03944 R4 2.68584 -0.00156 0.00000 -0.00393 -0.00393 2.68191 R5 2.04236 -0.00051 0.00000 -0.00142 -0.00142 2.04093 R6 2.62075 -0.00216 0.00000 -0.00457 -0.00457 2.61618 R7 2.04236 -0.00051 0.00000 -0.00143 -0.00143 2.04093 R8 2.59279 -0.00051 0.00000 -0.00083 -0.00083 2.59196 R9 2.04088 -0.00052 0.00000 -0.00144 -0.00144 2.03944 R10 1.90363 0.00117 0.00000 0.00253 0.00253 1.90616 A1 1.87541 -0.00011 0.00000 -0.00027 -0.00028 1.87514 A2 2.29123 -0.00004 0.00000 -0.00047 -0.00047 2.29076 A3 2.11654 0.00015 0.00000 0.00075 0.00075 2.11729 A4 1.87475 0.00029 0.00000 0.00077 0.00077 1.87552 A5 2.19167 -0.00035 0.00000 -0.00168 -0.00168 2.18999 A6 2.21677 0.00006 0.00000 0.00091 0.00091 2.21767 A7 1.87475 0.00029 0.00000 0.00077 0.00077 1.87552 A8 2.21676 0.00006 0.00000 0.00091 0.00091 2.21767 A9 2.19167 -0.00035 0.00000 -0.00168 -0.00168 2.18999 A10 1.87541 -0.00011 0.00000 -0.00027 -0.00027 1.87514 A11 2.29123 -0.00004 0.00000 -0.00047 -0.00047 2.29076 A12 2.11654 0.00015 0.00000 0.00075 0.00075 2.11729 A13 1.92445 -0.00037 0.00000 -0.00099 -0.00099 1.92347 A14 2.17937 0.00018 0.00000 0.00049 0.00049 2.17986 A15 2.17937 0.00018 0.00000 0.00049 0.00049 2.17986 D1 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D6 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D7 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.002157 0.000015 NO RMS Force 0.000585 0.000010 NO Maximum Displacement 0.005121 0.000060 NO RMS Displacement 0.001837 0.000040 NO Predicted change in Energy=-1.760523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334809 -1.124968 -0.000042 2 6 0 -0.985834 -0.709604 -0.000083 3 6 0 -0.985833 0.709604 0.000001 4 6 0 0.334809 1.124968 0.000083 5 7 0 1.119502 0.000000 0.000034 6 1 0 2.128200 0.000000 0.000076 7 1 0 0.770182 -2.112480 -0.000076 8 1 0 -1.847653 -1.360527 -0.000159 9 1 0 -1.847653 1.360527 0.000002 10 1 0 0.770182 2.112480 0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384422 0.000000 3 C 2.260476 1.419207 0.000000 4 C 2.249936 2.260476 1.384422 0.000000 5 N 1.371603 2.221705 2.221705 1.371604 0.000000 6 H 2.117027 3.193860 3.193860 2.117027 1.008698 7 H 1.079226 2.247588 3.323815 3.266592 2.141167 8 H 2.195137 1.080015 2.242359 3.307692 3.264206 9 H 3.307692 2.242359 1.080015 2.195137 3.264206 10 H 3.266591 3.323815 2.247588 1.079226 2.141167 6 7 8 9 10 6 H 0.000000 7 H 2.511331 0.000000 8 H 4.202194 2.723691 0.000000 9 H 4.202194 4.349119 2.721054 0.000000 10 H 2.511331 4.224960 4.349119 2.723691 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334883 -1.124967 0.000042 2 6 0 0.985761 -0.709607 0.000083 3 6 0 0.985766 0.709600 -0.000001 4 6 0 -0.334875 1.124969 -0.000083 5 7 0 -1.119572 0.000004 -0.000034 6 1 0 -2.128270 0.000007 -0.000076 7 1 0 -0.770259 -2.112477 0.000076 8 1 0 1.847578 -1.360533 0.000159 9 1 0 1.847587 1.360520 -0.000002 10 1 0 -0.770245 2.112483 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1580391 8.9914908 4.5370004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7846589903 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867490471 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064481D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689593510D-01 E2= -0.1012448673D+00 alpha-beta T2 = 0.1956456382D+00 E2= -0.5708439806D+00 beta-beta T2 = 0.3689593510D-01 E2= -0.1012448673D+00 ANorm= 0.1126693174D+01 E2 = -0.7733337152D+00 EUMP2 = -0.20964082418601D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.22D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-05 Max=5.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-05 Max=2.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.09D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.38D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.43D-10 Max=1.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 -0.000145511 -0.000067123 -0.000002890 2 6 -0.000069149 0.000014434 0.000001371 3 6 -0.000069339 -0.000014540 0.000000186 4 6 -0.000145322 0.000067126 -0.000002105 5 7 0.000496861 0.000000056 0.000003135 6 1 -0.000055801 0.000000010 0.000000502 7 1 -0.000005817 -0.000029831 -0.000000392 8 1 -0.000000075 -0.000083162 0.000000333 9 1 -0.000000038 0.000083190 0.000000127 10 1 -0.000005809 0.000029841 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496861 RMS 0.000104404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207310 RMS 0.000063124 Search for a local minimum. Step number 2 out of a maximum of 55 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 DE= -1.71D-05 DEPred=-1.76D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-03 DXNew= 5.0454D-01 2.7629D-02 Trust test= 9.73D-01 RLast= 9.21D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01959 0.02042 0.02062 0.02068 0.02146 Eigenvalues --- 0.02178 0.02195 0.15594 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.21894 0.22000 0.35901 Eigenvalues --- 0.35939 0.35996 0.36226 0.38487 0.42404 Eigenvalues --- 0.45807 0.46580 0.50017 0.53251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.01074072D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97235 0.02765 Iteration 1 RMS(Cart)= 0.00027249 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61618 0.00007 0.00013 -0.00007 0.00006 2.61624 R2 2.59195 0.00021 0.00002 0.00039 0.00041 2.59236 R3 2.03944 0.00002 0.00004 0.00001 0.00005 2.03949 R4 2.68191 0.00007 0.00011 -0.00005 0.00006 2.68198 R5 2.04093 0.00005 0.00004 0.00008 0.00012 2.04105 R6 2.61618 0.00007 0.00013 -0.00007 0.00006 2.61624 R7 2.04093 0.00005 0.00004 0.00008 0.00012 2.04105 R8 2.59196 0.00021 0.00002 0.00039 0.00041 2.59236 R9 2.03944 0.00002 0.00004 0.00001 0.00005 2.03949 R10 1.90616 -0.00006 -0.00007 -0.00001 -0.00008 1.90608 A1 1.87514 0.00007 0.00001 0.00035 0.00036 1.87549 A2 2.29076 -0.00005 0.00001 -0.00031 -0.00029 2.29047 A3 2.11729 -0.00002 -0.00002 -0.00004 -0.00006 2.11723 A4 1.87552 0.00000 -0.00002 -0.00004 -0.00006 1.87546 A5 2.18999 -0.00007 0.00005 -0.00045 -0.00040 2.18959 A6 2.21767 0.00007 -0.00003 0.00049 0.00046 2.21813 A7 1.87552 0.00000 -0.00002 -0.00004 -0.00006 1.87546 A8 2.21767 0.00007 -0.00003 0.00049 0.00046 2.21813 A9 2.18999 -0.00007 0.00005 -0.00045 -0.00040 2.18959 A10 1.87514 0.00007 0.00001 0.00035 0.00036 1.87549 A11 2.29076 -0.00005 0.00001 -0.00031 -0.00029 2.29047 A12 2.11729 -0.00002 -0.00002 -0.00004 -0.00006 2.11723 A13 1.92347 -0.00015 0.00003 -0.00062 -0.00059 1.92288 A14 2.17986 0.00008 -0.00001 0.00031 0.00030 2.18015 A15 2.17986 0.00008 -0.00001 0.00031 0.00030 2.18015 D1 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D2 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D6 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D7 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D18 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D19 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000207 0.000015 NO RMS Force 0.000063 0.000010 NO Maximum Displacement 0.000850 0.000060 NO RMS Displacement 0.000272 0.000040 NO Predicted change in Energy=-2.695468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334738 -1.124914 -0.000062 2 6 0 -0.985959 -0.709620 -0.000073 3 6 0 -0.985959 0.709620 0.000001 4 6 0 0.334738 1.124914 0.000069 5 7 0 1.119887 0.000000 0.000056 6 1 0 2.128542 0.000000 0.000113 7 1 0 0.769889 -2.112550 -0.000108 8 1 0 -1.847527 -1.360977 -0.000140 9 1 0 -1.847527 1.360977 0.000004 10 1 0 0.769889 2.112550 0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384452 0.000000 3 C 2.260477 1.419240 0.000000 4 C 2.249828 2.260477 1.384452 0.000000 5 N 1.371820 2.222194 2.222194 1.371820 0.000000 6 H 2.117349 3.194320 3.194320 2.117349 1.008655 7 H 1.079251 2.247491 3.323801 3.266578 2.141347 8 H 2.194995 1.080076 2.242693 3.307859 3.264629 9 H 3.307859 2.242693 1.080076 2.194995 3.264629 10 H 3.266578 3.323801 2.247491 1.079251 2.141347 6 7 8 9 10 6 H 0.000000 7 H 2.511734 0.000000 8 H 4.202545 2.723184 0.000000 9 H 4.202545 4.349283 2.721954 0.000000 10 H 2.511734 4.225101 4.349283 2.723184 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334797 -1.124914 0.000062 2 6 0 0.985899 -0.709619 0.000074 3 6 0 0.985898 0.709621 -0.000001 4 6 0 -0.334799 1.124914 -0.000069 5 7 0 -1.119948 -0.000001 -0.000055 6 1 0 -2.128603 -0.000002 -0.000113 7 1 0 -0.769948 -2.112551 0.000109 8 1 0 1.847467 -1.360975 0.000140 9 1 0 1.847465 1.360978 -0.000004 10 1 0 -0.769952 2.112550 -0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1579215 8.9888527 4.5362998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7726845341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867477864 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064492D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689816270D-01 E2= -0.1012444142D+00 alpha-beta T2 = 0.1956652031D+00 E2= -0.5708578039D+00 beta-beta T2 = 0.3689816270D-01 E2= -0.1012444142D+00 ANorm= 0.1126703834D+01 E2 = -0.7733466322D+00 EUMP2 = -0.20964082449585D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-05 Max=5.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.10D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.37D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.43D-10 Max=1.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 -0.000033002 -0.000042027 0.000003921 2 6 0.000006437 0.000000963 -0.000002058 3 6 0.000006392 -0.000000980 -0.000000278 4 6 -0.000032982 0.000042012 0.000002765 5 7 0.000058064 0.000000012 -0.000003812 6 1 -0.000029522 0.000000000 -0.000000990 7 1 -0.000003538 -0.000016338 0.000000598 8 1 0.000015844 -0.000030401 -0.000000440 9 1 0.000015847 0.000030421 -0.000000126 10 1 -0.000003541 0.000016338 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058064 RMS 0.000020808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044389 RMS 0.000017321 Search for a local minimum. Step number 3 out of a maximum of 55 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= -3.10D-07 DEPred=-2.70D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.45D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.01959 0.02043 0.02062 0.02068 0.02149 Eigenvalues --- 0.02178 0.02195 0.11881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.22000 0.25601 0.35901 Eigenvalues --- 0.35929 0.35996 0.36096 0.38831 0.42403 Eigenvalues --- 0.42983 0.46487 0.50016 0.52718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96707752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20230 -0.19817 -0.00413 Iteration 1 RMS(Cart)= 0.00016188 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61624 -0.00002 -0.00001 -0.00005 -0.00006 2.61618 R2 2.59236 0.00004 0.00008 0.00007 0.00015 2.59251 R3 2.03949 0.00001 0.00000 0.00004 0.00004 2.03953 R4 2.68198 0.00004 0.00000 0.00011 0.00011 2.68208 R5 2.04105 0.00001 0.00002 0.00001 0.00002 2.04107 R6 2.61624 -0.00002 -0.00001 -0.00005 -0.00006 2.61618 R7 2.04105 0.00001 0.00002 0.00001 0.00002 2.04107 R8 2.59236 0.00004 0.00008 0.00007 0.00015 2.59251 R9 2.03949 0.00001 0.00000 0.00004 0.00004 2.03953 R10 1.90608 -0.00003 -0.00001 -0.00007 -0.00007 1.90601 A1 1.87549 -0.00001 0.00007 -0.00009 -0.00002 1.87547 A2 2.29047 0.00000 -0.00006 -0.00002 -0.00008 2.29039 A3 2.11723 0.00002 -0.00001 0.00011 0.00010 2.11733 A4 1.87546 0.00001 -0.00001 0.00004 0.00003 1.87549 A5 2.18959 -0.00004 -0.00009 -0.00024 -0.00032 2.18927 A6 2.21813 0.00003 0.00010 0.00020 0.00030 2.21843 A7 1.87546 0.00001 -0.00001 0.00004 0.00003 1.87549 A8 2.21813 0.00003 0.00010 0.00020 0.00030 2.21843 A9 2.18959 -0.00004 -0.00009 -0.00024 -0.00032 2.18927 A10 1.87549 -0.00001 0.00007 -0.00009 -0.00002 1.87547 A11 2.29047 0.00000 -0.00006 -0.00002 -0.00008 2.29039 A12 2.11723 0.00002 -0.00001 0.00011 0.00010 2.11733 A13 1.92288 0.00000 -0.00012 0.00011 -0.00002 1.92286 A14 2.18015 0.00000 0.00006 -0.00005 0.00001 2.18016 A15 2.18015 0.00000 0.00006 -0.00005 0.00001 2.18016 D1 0.00003 0.00000 0.00001 -0.00010 -0.00009 -0.00006 D2 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14156 D3 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00004 0.00000 -0.00001 0.00013 0.00011 0.00007 D6 3.14156 0.00000 -0.00001 0.00006 0.00006 -3.14157 D7 3.14157 0.00000 -0.00001 0.00006 0.00005 -3.14156 D8 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D9 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D10 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 D14 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D15 3.14158 0.00000 -0.00001 0.00004 0.00004 -3.14157 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00003 0.00000 0.00001 -0.00011 -0.00010 -0.00006 D18 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D19 -3.14157 0.00000 0.00001 -0.00006 -0.00006 3.14156 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000550 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-3.581530D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334697 -1.124971 -0.000028 2 6 0 -0.985958 -0.709649 -0.000090 3 6 0 -0.985958 0.709649 0.000001 4 6 0 0.334697 1.124971 0.000092 5 7 0 1.119902 0.000000 0.000023 6 1 0 2.128518 0.000000 0.000050 7 1 0 0.769751 -2.112676 -0.000054 8 1 0 -1.847344 -1.361268 -0.000172 9 1 0 -1.847344 1.361268 0.000001 10 1 0 0.769751 2.112676 0.000173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384422 0.000000 3 C 2.260523 1.419298 0.000000 4 C 2.249942 2.260523 1.384422 0.000000 5 N 1.371899 2.222217 2.222217 1.371899 0.000000 6 H 2.117393 3.194301 3.194301 2.117393 1.008616 7 H 1.079274 2.247443 3.323858 3.266746 2.141496 8 H 2.194799 1.080089 2.242918 3.307974 3.264598 9 H 3.307974 2.242918 1.080089 2.194799 3.264598 10 H 3.266746 3.323858 2.247443 1.079274 2.141496 6 7 8 9 10 6 H 0.000000 7 H 2.511901 0.000000 8 H 4.202443 2.722830 0.000000 9 H 4.202443 4.349422 2.722535 0.000000 10 H 2.511901 4.225352 4.349422 2.722830 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334767 -1.124971 0.000029 2 6 0 0.985889 -0.709649 0.000090 3 6 0 0.985889 0.709649 -0.000001 4 6 0 -0.334766 1.124971 -0.000092 5 7 0 -1.119971 0.000000 -0.000022 6 1 0 -2.128587 0.000000 -0.000050 7 1 0 -0.769820 -2.112676 0.000054 8 1 0 1.847275 -1.361268 0.000172 9 1 0 1.847275 1.361268 -0.000001 10 1 0 -0.769820 2.112676 -0.000173 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1568047 8.9891914 4.5361120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7694116976 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867476571 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064214D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689839512D-01 E2= -0.1012437916D+00 alpha-beta T2 = 0.1956692024D+00 E2= -0.5708603780D+00 beta-beta T2 = 0.3689839512D-01 E2= -0.1012437916D+00 ANorm= 0.1126705815D+01 E2 = -0.7733479612D+00 EUMP2 = -0.20964082453186D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-05 Max=5.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.36D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-10 Max=1.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000013920 0.000019760 -0.000007292 2 6 -0.000012037 0.000011309 0.000003768 3 6 -0.000012022 -0.000011309 0.000000321 4 6 0.000013910 -0.000019762 -0.000005044 5 7 -0.000015847 0.000000001 0.000007371 6 1 0.000006103 -0.000000001 0.000001519 7 1 -0.000000317 0.000004456 -0.000001038 8 1 0.000003303 -0.000000352 0.000000845 9 1 0.000003303 0.000000353 0.000000237 10 1 -0.000000318 -0.000004455 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019762 RMS 0.000008594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019523 RMS 0.000005894 Search for a local minimum. Step number 4 out of a maximum of 55 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= -3.60D-08 DEPred=-3.58D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.35D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.01959 0.02050 0.02063 0.02071 0.02177 Eigenvalues --- 0.02194 0.02197 0.10375 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.22000 0.26006 0.35901 Eigenvalues --- 0.35996 0.36077 0.36223 0.39381 0.42404 Eigenvalues --- 0.46480 0.49678 0.50016 0.52880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.83274 0.21792 -0.04810 -0.00255 Iteration 1 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61618 0.00001 0.00000 0.00001 0.00001 2.61619 R2 2.59251 -0.00002 -0.00001 -0.00002 -0.00003 2.59248 R3 2.03953 0.00000 -0.00001 0.00000 -0.00001 2.03952 R4 2.68208 -0.00001 -0.00003 0.00000 -0.00002 2.68206 R5 2.04107 0.00000 0.00000 0.00000 -0.00001 2.04107 R6 2.61618 0.00001 0.00000 0.00001 0.00001 2.61619 R7 2.04107 0.00000 0.00000 0.00000 -0.00001 2.04107 R8 2.59251 -0.00002 -0.00001 -0.00002 -0.00003 2.59248 R9 2.03953 0.00000 -0.00001 0.00000 -0.00001 2.03952 R10 1.90601 0.00001 0.00001 -0.00001 0.00001 1.90602 A1 1.87547 0.00001 0.00002 0.00000 0.00002 1.87550 A2 2.29039 0.00000 0.00000 0.00000 -0.00001 2.29038 A3 2.11733 -0.00001 -0.00002 0.00000 -0.00002 2.11731 A4 1.87549 -0.00001 -0.00001 -0.00001 -0.00001 1.87547 A5 2.18927 0.00000 0.00003 -0.00004 -0.00001 2.18925 A6 2.21843 0.00001 -0.00002 0.00005 0.00003 2.21846 A7 1.87549 -0.00001 -0.00001 -0.00001 -0.00001 1.87547 A8 2.21843 0.00001 -0.00002 0.00005 0.00003 2.21846 A9 2.18927 0.00000 0.00003 -0.00004 -0.00001 2.18925 A10 1.87547 0.00001 0.00002 0.00000 0.00002 1.87550 A11 2.29039 0.00000 0.00000 0.00000 -0.00001 2.29038 A12 2.11733 -0.00001 -0.00002 0.00000 -0.00002 2.11731 A13 1.92286 0.00000 -0.00003 0.00001 -0.00002 1.92284 A14 2.18016 0.00000 0.00001 0.00000 0.00001 2.18017 A15 2.18016 0.00000 0.00001 0.00000 0.00001 2.18017 D1 -0.00006 0.00000 0.00002 0.00009 0.00011 0.00005 D2 3.14156 0.00000 0.00001 0.00006 0.00007 -3.14156 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D5 0.00007 0.00000 -0.00002 -0.00012 -0.00015 -0.00007 D6 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D7 -3.14156 0.00000 -0.00001 -0.00006 -0.00007 3.14156 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D10 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -0.00006 0.00000 0.00002 0.00010 0.00012 0.00006 D18 3.14158 0.00000 0.00001 0.00004 0.00004 -3.14157 D19 3.14156 0.00000 0.00001 0.00006 0.00007 -3.14156 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000146 0.000060 NO RMS Displacement 0.000043 0.000040 NO Predicted change in Energy=-2.690592D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334696 -1.124950 -0.000071 2 6 0 -0.985970 -0.709643 -0.000069 3 6 0 -0.985970 0.709643 0.000000 4 6 0 0.334696 1.124950 0.000064 5 7 0 1.119902 0.000000 0.000066 6 1 0 2.128522 0.000000 0.000128 7 1 0 0.769754 -2.112648 -0.000123 8 1 0 -1.847336 -1.361284 -0.000130 9 1 0 -1.847336 1.361284 0.000003 10 1 0 0.769754 2.112648 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384427 0.000000 3 C 2.260507 1.419286 0.000000 4 C 2.249900 2.260507 1.384427 0.000000 5 N 1.371882 2.222227 2.222227 1.371882 0.000000 6 H 2.117387 3.194317 3.194317 2.117387 1.008621 7 H 1.079270 2.247441 3.323838 3.266698 2.141468 8 H 2.194793 1.080087 2.242920 3.307964 3.264597 9 H 3.307964 2.242920 1.080087 2.194793 3.264597 10 H 3.266698 3.323838 2.247441 1.079270 2.141468 6 7 8 9 10 6 H 0.000000 7 H 2.511878 0.000000 8 H 4.202445 2.722813 0.000000 9 H 4.202445 4.349410 2.722568 0.000000 10 H 2.511878 4.225296 4.349410 2.722813 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334769 -1.124950 0.000071 2 6 0 0.985898 -0.709643 0.000069 3 6 0 0.985898 0.709643 0.000000 4 6 0 -0.334769 1.124950 -0.000064 5 7 0 -1.119975 0.000000 -0.000065 6 1 0 -2.128595 0.000000 -0.000128 7 1 0 -0.769827 -2.112648 0.000124 8 1 0 1.847263 -1.361284 0.000131 9 1 0 1.847263 1.361284 -0.000003 10 1 0 -0.769827 2.112648 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1570534 8.9891068 4.5361514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7701179422 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867477233 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064371D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689828091D-01 E2= -0.1012438498D+00 alpha-beta T2 = 0.1956681086D+00 E2= -0.5708595854D+00 beta-beta T2 = 0.3689828091D-01 E2= -0.1012438498D+00 ANorm= 0.1126705228D+01 E2 = -0.7733472849D+00 EUMP2 = -0.20964082451840D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-05 Max=5.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.36D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-10 Max=1.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000007890 0.000003315 0.000007092 2 6 -0.000004124 0.000004494 -0.000003834 3 6 -0.000004119 -0.000004493 -0.000000190 4 6 0.000007888 -0.000003316 0.000004713 5 7 -0.000010386 0.000000001 -0.000006895 6 1 0.000001634 0.000000000 -0.000001607 7 1 -0.000000403 0.000000464 0.000001059 8 1 0.000001011 -0.000000456 -0.000000834 9 1 0.000001011 0.000000456 -0.000000190 10 1 -0.000000403 -0.000000464 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010386 RMS 0.000003976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006062 RMS 0.000001973 Search for a local minimum. Step number 5 out of a maximum of 55 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= 1.35D-08 DEPred=-2.69D-09 R=-5.00D+00 Trust test=-5.00D+00 RLast= 2.93D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 0 Eigenvalues --- 0.01960 0.02055 0.02064 0.02083 0.02178 Eigenvalues --- 0.02195 0.04336 0.09543 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.22000 0.26150 0.35874 Eigenvalues --- 0.35901 0.35996 0.36086 0.38433 0.41335 Eigenvalues --- 0.42404 0.46589 0.50016 0.52232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.67194 0.26765 0.07511 -0.01353 -0.00117 Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61619 0.00000 0.00000 0.00001 0.00001 2.61620 R2 2.59248 -0.00001 0.00001 -0.00002 -0.00002 2.59247 R3 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R4 2.68206 0.00000 0.00000 -0.00001 -0.00001 2.68205 R5 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R6 2.61619 0.00000 0.00000 0.00001 0.00001 2.61620 R7 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R8 2.59248 -0.00001 0.00001 -0.00002 -0.00002 2.59247 R9 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R10 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A1 1.87550 0.00000 0.00000 0.00001 0.00001 1.87550 A2 2.29038 0.00000 0.00000 0.00000 0.00000 2.29038 A3 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A4 1.87547 0.00000 0.00000 -0.00001 0.00000 1.87547 A5 2.18925 0.00000 0.00002 -0.00002 -0.00001 2.18925 A6 2.21846 0.00000 -0.00002 0.00003 0.00001 2.21847 A7 1.87547 0.00000 0.00000 -0.00001 0.00000 1.87547 A8 2.21846 0.00000 -0.00002 0.00003 0.00001 2.21847 A9 2.18925 0.00000 0.00002 -0.00002 -0.00001 2.18925 A10 1.87550 0.00000 0.00000 0.00001 0.00001 1.87550 A11 2.29038 0.00000 0.00000 0.00000 0.00000 2.29038 A12 2.11731 0.00000 0.00000 0.00000 0.00000 2.11731 A13 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 A14 2.18017 0.00000 0.00000 0.00000 0.00000 2.18017 A15 2.18017 0.00000 0.00000 0.00000 0.00000 2.18017 D1 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 D2 -3.14156 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D3 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00007 0.00000 0.00004 0.00004 0.00008 0.00001 D6 3.14155 0.00000 0.00002 0.00002 0.00004 -3.14159 D7 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D10 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D15 3.14157 0.00000 0.00001 0.00001 0.00003 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00006 0.00000 -0.00003 -0.00003 -0.00007 -0.00001 D18 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D19 -3.14156 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000084 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-8.042052D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334696 -1.124942 -0.000046 2 6 0 -0.985976 -0.709640 -0.000082 3 6 0 -0.985976 0.709640 0.000002 4 6 0 0.334696 1.124942 0.000079 5 7 0 1.119899 0.000000 0.000042 6 1 0 2.128522 0.000000 0.000083 7 1 0 0.769756 -2.112638 -0.000083 8 1 0 -1.847332 -1.361292 -0.000156 9 1 0 -1.847332 1.361292 0.000004 10 1 0 0.769756 2.112638 0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384431 0.000000 3 C 2.260502 1.419281 0.000000 4 C 2.249884 2.260502 1.384431 0.000000 5 N 1.371874 2.222229 2.222229 1.371874 0.000000 6 H 2.117382 3.194321 3.194321 2.117382 1.008623 7 H 1.079268 2.247442 3.323830 3.266680 2.141457 8 H 2.194792 1.080085 2.242921 3.307961 3.264595 9 H 3.307961 2.242921 1.080085 2.194792 3.264595 10 H 3.266680 3.323830 2.247442 1.079268 2.141457 6 7 8 9 10 6 H 0.000000 7 H 2.511868 0.000000 8 H 4.202444 2.722806 0.000000 9 H 4.202444 4.349407 2.722584 0.000000 10 H 2.511868 4.225275 4.349407 2.722806 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1571459 8.9890812 4.5361676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 165 symmetry adapted basis functions of A symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7704074430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=96622275. 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) = -208.867477352 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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: 6 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 160 NOA= 13 NOB= 13 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064407D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3689826353D-01 E2= -0.1012439106D+00 alpha-beta T2 = 0.1956677570D+00 E2= -0.5708593418D+00 beta-beta T2 = 0.3689826353D-01 E2= -0.1012439106D+00 ANorm= 0.1126705056D+01 E2 = -0.7733471629D+00 EUMP2 = -0.20964082451504D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=96510712. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.83D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=1.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-05 Max=5.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.07D-06 Max=1.13D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.04D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.36D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-10 Max=1.43D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000002997 -0.000002918 -0.000001194 2 6 -0.000000048 0.000001002 0.000000736 3 6 -0.000000047 -0.000001003 -0.000000152 4 6 0.000002998 0.000002919 -0.000000615 5 7 -0.000004877 0.000000000 0.000001131 6 1 -0.000000397 0.000000000 0.000000175 7 1 -0.000000330 -0.000000898 -0.000000166 8 1 0.000000017 -0.000000301 0.000000160 9 1 0.000000017 0.000000300 -0.000000001 10 1 -0.000000330 0.000000898 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003106 RMS 0.000000922 Search for a local minimum. Step number 6 out of a maximum of 55 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= 3.36D-09 DEPred=-8.04D-10 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.64D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 1 0 Eigenvalues --- 0.01960 0.02055 0.02063 0.02085 0.02178 Eigenvalues --- 0.02195 0.05238 0.09520 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.22000 0.27771 0.35896 Eigenvalues --- 0.35901 0.35996 0.36373 0.37446 0.42403 Eigenvalues --- 0.43360 0.46685 0.50016 0.52068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86176 0.15400 0.00697 -0.03636 0.01364 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61620 0.00000 0.00000 0.00001 0.00000 2.61620 R2 2.59247 0.00000 0.00000 0.00000 0.00000 2.59247 R3 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R4 2.68205 0.00000 0.00000 0.00000 0.00000 2.68205 R5 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R6 2.61620 0.00000 0.00000 0.00001 0.00000 2.61620 R7 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R8 2.59247 0.00000 0.00000 0.00000 0.00000 2.59247 R9 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R10 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A1 1.87550 0.00000 -0.00001 0.00000 -0.00001 1.87550 A2 2.29038 0.00000 0.00000 0.00000 0.00000 2.29038 A3 2.11731 0.00000 0.00000 0.00000 0.00001 2.11731 A4 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A5 2.18925 0.00000 0.00000 0.00000 0.00000 2.18924 A6 2.21847 0.00000 0.00000 0.00000 0.00000 2.21847 A7 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A8 2.21847 0.00000 0.00000 0.00000 0.00000 2.21847 A9 2.18925 0.00000 0.00000 0.00000 0.00000 2.18924 A10 1.87550 0.00000 -0.00001 0.00000 -0.00001 1.87550 A11 2.29038 0.00000 0.00000 0.00000 0.00000 2.29038 A12 2.11731 0.00000 0.00000 0.00000 0.00001 2.11731 A13 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A14 2.18017 0.00000 0.00000 0.00000 -0.00001 2.18017 A15 2.18017 0.00000 0.00000 0.00000 -0.00001 2.18017 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-7.136477D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3719 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4193 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3844 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0801 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3719 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0793 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0086 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4584 -DE/DX = 0.0 ! ! A2 A(2,1,7) 131.2289 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.3127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4564 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.4346 -DE/DX = 0.0 ! ! A6 A(3,2,8) 127.109 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4564 -DE/DX = 0.0 ! ! A8 A(2,3,9) 127.109 -DE/DX = 0.0 ! ! A9 A(4,3,9) 125.4346 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.4584 -DE/DX = 0.0 ! ! A11 A(3,4,10) 131.2289 -DE/DX = 0.0 ! ! A12 A(5,4,10) 121.3127 -DE/DX = 0.0 ! ! A13 A(1,5,4) 110.1704 -DE/DX = 0.0 ! ! A14 A(1,5,6) 124.9148 -DE/DX = 0.0 ! ! A15 A(4,5,6) 124.9148 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -179.9997 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) -0.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.9998 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0005 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -179.9999 -DE/DX = 0.0 ! ! D19 D(10,4,5,1) 179.9997 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334696 -1.124942 -0.000046 2 6 0 -0.985976 -0.709640 -0.000082 3 6 0 -0.985976 0.709640 0.000002 4 6 0 0.334696 1.124942 0.000079 5 7 0 1.119899 0.000000 0.000042 6 1 0 2.128522 0.000000 0.000083 7 1 0 0.769756 -2.112638 -0.000083 8 1 0 -1.847332 -1.361292 -0.000156 9 1 0 -1.847332 1.361292 0.000004 10 1 0 0.769756 2.112638 0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384431 0.000000 3 C 2.260502 1.419281 0.000000 4 C 2.249884 2.260502 1.384431 0.000000 5 N 1.371874 2.222229 2.222229 1.371874 0.000000 6 H 2.117382 3.194321 3.194321 2.117382 1.008623 7 H 1.079268 2.247442 3.323830 3.266680 2.141457 8 H 2.194792 1.080085 2.242921 3.307961 3.264595 9 H 3.307961 2.242921 1.080085 2.194792 3.264595 10 H 3.266680 3.323830 2.247442 1.079268 2.141457 6 7 8 9 10 6 H 0.000000 7 H 2.511868 0.000000 8 H 4.202444 2.722806 0.000000 9 H 4.202444 4.349407 2.722584 0.000000 10 H 2.511868 4.225275 4.349407 2.722806 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1571459 8.9890812 4.5361676 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.60765 -11.25414 -11.25410 -11.21148 -11.21042 Alpha occ. eigenvalues -- -1.29170 -1.04198 -0.97660 -0.79387 -0.76774 Alpha occ. eigenvalues -- -0.73650 -0.59290 -0.58465 -0.56526 -0.54707 Alpha occ. eigenvalues -- -0.53063 -0.34599 -0.29534 Alpha virt. eigenvalues -- 0.06130 0.07869 0.08583 0.09929 0.11097 Alpha virt. eigenvalues -- 0.11124 0.14563 0.14640 0.14746 0.15482 Alpha virt. eigenvalues -- 0.16212 0.16903 0.19942 0.20895 0.21909 Alpha virt. eigenvalues -- 0.22717 0.23376 0.27382 0.28001 0.28291 Alpha virt. eigenvalues -- 0.30387 0.31212 0.32379 0.33578 0.34561 Alpha virt. eigenvalues -- 0.35588 0.39034 0.40874 0.42326 0.51105 Alpha virt. eigenvalues -- 0.56830 0.58535 0.61745 0.66985 0.67247 Alpha virt. eigenvalues -- 0.69461 0.72668 0.73248 0.75419 0.75741 Alpha virt. eigenvalues -- 0.75770 0.77778 0.82394 0.82993 0.86894 Alpha virt. eigenvalues -- 0.91783 0.92021 0.93318 0.93892 0.94727 Alpha virt. eigenvalues -- 0.95202 0.97313 0.99023 1.02718 1.03664 Alpha virt. eigenvalues -- 1.04009 1.07838 1.12253 1.13449 1.18570 Alpha virt. eigenvalues -- 1.24310 1.24524 1.32784 1.34287 1.41461 Alpha virt. eigenvalues -- 1.44939 1.47081 1.51881 1.52019 1.53846 Alpha virt. eigenvalues -- 1.60867 1.61886 1.62617 1.66254 1.68942 Alpha virt. eigenvalues -- 1.69803 1.75673 1.80544 1.83590 1.90618 Alpha virt. eigenvalues -- 1.92533 2.03726 2.05132 2.13927 2.14263 Alpha virt. eigenvalues -- 2.36738 2.40771 2.42383 2.48317 2.61948 Alpha virt. eigenvalues -- 2.72972 2.74798 2.83189 2.94153 2.96752 Alpha virt. eigenvalues -- 2.98669 3.02203 3.06968 3.11844 3.13700 Alpha virt. eigenvalues -- 3.14757 3.20545 3.25312 3.38442 3.39798 Alpha virt. eigenvalues -- 3.44332 3.50008 3.51576 3.52588 3.58854 Alpha virt. eigenvalues -- 3.58904 3.61313 3.74686 3.76587 3.80814 Alpha virt. eigenvalues -- 3.84162 3.94282 3.96315 3.96849 3.96909 Alpha virt. eigenvalues -- 3.99222 4.02030 4.02768 4.08360 4.08655 Alpha virt. eigenvalues -- 4.09932 4.12288 4.30460 4.30765 4.37458 Alpha virt. eigenvalues -- 4.40055 4.41335 4.88572 5.00074 5.27850 Alpha virt. eigenvalues -- 5.41930 5.44998 5.45286 5.75023 5.84967 Alpha virt. eigenvalues -- 5.99763 6.04914 24.89917 25.16717 25.25144 Alpha virt. eigenvalues -- 25.26680 37.02619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973297 0.644232 -0.068025 -0.160037 0.327624 -0.040470 2 C 0.644232 4.723407 0.525525 -0.068025 -0.097889 0.007777 3 C -0.068025 0.525525 4.723407 0.644232 -0.097889 0.007777 4 C -0.160037 -0.068025 0.644232 4.973297 0.327624 -0.040470 5 N 0.327624 -0.097889 -0.097889 0.327624 6.500185 0.416607 6 H -0.040470 0.007777 0.007777 -0.040470 0.416607 0.392101 7 H 0.412509 -0.011695 0.000413 0.008938 -0.037749 -0.002662 8 H -0.048830 0.437900 -0.037181 0.007905 0.008900 -0.000191 9 H 0.007905 -0.037181 0.437900 -0.048830 0.008900 -0.000191 10 H 0.008938 0.000413 -0.011695 0.412509 -0.037749 -0.002662 7 8 9 10 1 C 0.412509 -0.048830 0.007905 0.008938 2 C -0.011695 0.437900 -0.037181 0.000413 3 C 0.000413 -0.037181 0.437900 -0.011695 4 C 0.008938 0.007905 -0.048830 0.412509 5 N -0.037749 0.008900 0.008900 -0.037749 6 H -0.002662 -0.000191 -0.000191 -0.002662 7 H 0.517271 -0.001972 -0.000102 -0.000115 8 H -0.001972 0.541299 -0.002260 -0.000102 9 H -0.000102 -0.002260 0.541299 -0.001972 10 H -0.000115 -0.000102 -0.001972 0.517271 Mulliken charges: 1 1 C -0.057145 2 C -0.124463 3 C -0.124463 4 C -0.057145 5 N -0.318563 6 H 0.262384 7 H 0.115164 8 H 0.094533 9 H 0.094533 10 H 0.115164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058020 2 C -0.029930 3 C -0.029930 4 C 0.058020 5 N -0.056179 Electronic spatial extent (au): = 307.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9013 Y= 0.0000 Z= -0.0001 Tot= 1.9013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6546 YY= -26.8848 ZZ= -35.2634 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9463 YY= 1.7161 ZZ= -6.6624 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3863 YYY= 0.0000 ZZZ= -0.0003 XYY= -3.3624 XXY= 0.0000 XXZ= -0.0003 XZZ= -2.5062 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7485 YYYY= -177.5211 ZZZZ= -45.0498 XXXY= 0.0000 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= -0.0034 ZZZY= 0.0055 XXYY= -55.7396 XXZZ= -43.3601 YYZZ= -47.3254 XXYZ= 0.0007 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.607704074430D+02 E-N=-8.086145808415D+02 KE= 2.085548590480D+02 1\1\GINC-CX1-15-34-1\FOpt\RMP2-FC\6-311+G(2d,p)\C4H5N1\SCAN-USER-1\26- Jan-2014\0\\# opt=tight mp2/6-311+g(2d,p) geom=connectivity\\Title Car d Required\\0,1\C,0.3346963562,-1.1249419969,-0.0000462591\C,-0.985975 7678,-0.7096404478,-0.0000816018\C,-0.9859757386,0.7096404915,0.000001 5515\C,0.3346964021,1.1249419782,0.0000792884\N,1.119899412,-0.0000000 263,0.0000417631\H,2.128522123,-0.0000000471,0.0000833817\H,0.76975627 66,-2.1126377052,-0.0000826566\H,-1.8473322435,-1.3612919154,-0.000155 5119\H,-1.8473321846,1.3612920028,0.0000036865\H,0.7697563646,2.112637 6661,0.0001533583\\Version=ES64L-G09RevD.01\State=1-A\HF=-208.8674774\ MP2=-209.6408245\RMSD=6.066e-09\RMSF=1.491e-06\Dipole=0.7619995,0.,0.0 000313\PG=C01 [X(C4H5N1)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 20 minutes 58.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 21:10:09 2014.