Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86245/Gau-21957.inp" -scrdir="/home/scan-user-1/run/86245/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21958. 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 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338454.cx1b/rwf --------------------------------------------- # opt=tight mp2/6-311g(d,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=101,11=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=101,11=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 0.33111 -1.12417 -0.00006 C -0.98187 -0.7119 -0.00007 C -0.98187 0.7119 0.00001 C 0.33111 1.12417 0.00007 N 1.12093 0. 0.00004 H 2.12656 0. 0.00012 H 0.76348 -2.11144 -0.0001 H -1.84543 -1.35851 -0.00014 H -1.84542 1.35851 0.00001 H 0.76349 2.11144 0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3762 estimate D2E/DX2 ! ! R2 R(1,5) 1.3739 estimate D2E/DX2 ! ! R3 R(1,7) 1.0778 estimate D2E/DX2 ! ! R4 R(2,3) 1.4238 estimate D2E/DX2 ! ! R5 R(2,8) 1.0788 estimate D2E/DX2 ! ! R6 R(3,4) 1.3762 estimate D2E/DX2 ! ! R7 R(3,9) 1.0788 estimate D2E/DX2 ! ! R8 R(4,5) 1.3739 estimate D2E/DX2 ! ! R9 R(4,10) 1.0778 estimate D2E/DX2 ! ! R10 R(5,6) 1.0056 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.6593 estimate D2E/DX2 ! ! A2 A(2,1,7) 131.083 estimate D2E/DX2 ! ! A3 A(5,1,7) 121.2577 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.432 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.7429 estimate D2E/DX2 ! ! A6 A(3,2,8) 126.8251 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.4321 estimate D2E/DX2 ! ! A8 A(2,3,9) 126.8251 estimate D2E/DX2 ! ! A9 A(4,3,9) 125.7428 estimate D2E/DX2 ! ! A10 A(3,4,5) 107.6592 estimate D2E/DX2 ! ! A11 A(3,4,10) 131.0832 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.2577 estimate D2E/DX2 ! ! A13 A(1,5,4) 109.8175 estimate D2E/DX2 ! ! A14 A(1,5,6) 125.0913 estimate D2E/DX2 ! ! A15 A(4,5,6) 125.0912 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0004 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 179.9997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0003 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 179.9963 estimate D2E/DX2 ! ! D7 D(7,1,5,4) 179.9996 estimate D2E/DX2 ! ! D8 D(7,1,5,6) -0.0039 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0003 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9994 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0001 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9996 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0003 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0001 estimate D2E/DX2 ! ! D18 D(3,4,5,6) -179.9964 estimate D2E/DX2 ! ! D19 D(10,4,5,1) -179.9998 estimate D2E/DX2 ! ! D20 D(10,4,5,6) 0.0037 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 0.331105 -1.124165 -0.000055 2 6 0 -0.981871 -0.711896 -0.000071 3 6 0 -0.981869 0.711898 0.000006 4 6 0 0.331108 1.124165 0.000073 5 7 0 1.120926 -0.000002 0.000037 6 1 0 2.126556 -0.000003 0.000122 7 1 0 0.763482 -2.111442 -0.000103 8 1 0 -1.845425 -1.358505 -0.000141 9 1 0 -1.845421 1.358510 0.000007 10 1 0 0.763489 2.111440 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376180 0.000000 3 C 2.257217 1.423794 0.000000 4 C 2.248330 2.257218 1.376180 0.000000 5 N 1.373885 2.220033 2.220033 1.373886 0.000000 6 H 2.118345 3.188904 3.188904 2.118345 1.005630 7 H 1.077806 2.237183 3.319262 3.264368 2.141482 8 H 2.189109 1.078809 2.243278 3.301658 3.262632 9 H 3.301657 2.243279 1.078809 2.189109 3.262632 10 H 3.264368 3.319263 2.237184 1.077806 2.141483 6 7 8 9 10 6 H 0.000000 7 H 2.513194 0.000000 8 H 4.197876 2.715384 0.000000 9 H 4.197876 4.341306 2.717015 0.000000 10 H 2.513194 4.222882 4.341307 2.715385 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 0.331090 -1.124169 -0.000055 2 6 0 -0.981881 -0.711882 -0.000071 3 6 0 -0.981859 0.711912 0.000006 4 6 0 0.331123 1.124161 0.000073 5 7 0 1.120926 -0.000017 0.000037 6 1 0 2.126556 -0.000032 0.000122 7 1 0 0.763453 -2.111452 -0.000103 8 1 0 -1.845444 -1.358480 -0.000141 9 1 0 -1.845402 1.358535 0.000007 10 1 0 0.763518 2.111430 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1555547 9.0310219 4.5464310 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9545093592 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27424915. 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) = -208.859035735 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0011 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.15083379D+02 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 = 0.3443922865D-01 E2= -0.9605804169D-01 alpha-beta T2 = 0.1861077655D+00 E2= -0.5423928622D+00 beta-beta T2 = 0.3443922865D-01 E2= -0.9605804169D-01 ANorm= 0.1120261676D+01 E2 = -0.7345089456D+00 EUMP2 = -0.20959354468079D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.49D-03 Max=7.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-04 Max=2.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.77D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=2.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.33D-06 Max=2.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.52D-07 Max=8.31D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-07 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.33D-08 Max=2.31D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-09 Max=4.93D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.40D-10 Max=6.77D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.44D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.40D-11 Max=1.64D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.60008 -11.24861 -11.24857 -11.20545 -11.20443 Alpha occ. eigenvalues -- -1.28608 -1.03758 -0.97335 -0.78921 -0.76302 Alpha occ. eigenvalues -- -0.73289 -0.58891 -0.57944 -0.56211 -0.54417 Alpha occ. eigenvalues -- -0.52387 -0.34242 -0.29437 Alpha virt. eigenvalues -- 0.14982 0.18645 0.19160 0.19282 0.21564 Alpha virt. eigenvalues -- 0.22357 0.24156 0.38367 0.38880 0.41275 Alpha virt. eigenvalues -- 0.45416 0.46871 0.55693 0.59553 0.59908 Alpha virt. eigenvalues -- 0.61330 0.61685 0.63596 0.67039 0.68037 Alpha virt. eigenvalues -- 0.68509 0.77288 0.79972 0.82035 0.84959 Alpha virt. eigenvalues -- 0.85879 0.89426 0.89796 0.94406 0.98929 Alpha virt. eigenvalues -- 1.01700 1.02644 1.06417 1.16307 1.17171 Alpha virt. eigenvalues -- 1.19623 1.24819 1.33714 1.37537 1.37814 Alpha virt. eigenvalues -- 1.42460 1.43602 1.56459 1.72948 1.75515 Alpha virt. eigenvalues -- 1.81181 1.82568 1.83652 1.84620 1.89694 Alpha virt. eigenvalues -- 1.94534 1.95459 1.99010 2.06054 2.09730 Alpha virt. eigenvalues -- 2.11389 2.12436 2.18126 2.23691 2.27118 Alpha virt. eigenvalues -- 2.29077 2.29451 2.41122 2.44110 2.58849 Alpha virt. eigenvalues -- 2.60745 2.69222 2.77577 2.78627 2.85076 Alpha virt. eigenvalues -- 2.86311 2.86744 2.92148 2.95376 2.98707 Alpha virt. eigenvalues -- 3.00648 3.02030 3.02307 3.03314 3.14448 Alpha virt. eigenvalues -- 3.17674 3.25180 3.30940 3.39955 3.59722 Alpha virt. eigenvalues -- 3.70979 3.80019 3.84557 3.88084 3.96028 Alpha virt. eigenvalues -- 4.18529 4.25458 4.43410 4.48968 4.68813 Alpha virt. eigenvalues -- 5.40345 5.60311 24.81426 25.05266 25.30318 Alpha virt. eigenvalues -- 25.37053 37.01277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819426 0.603490 -0.126666 -0.152508 0.397935 -0.028928 2 C 0.603490 4.914380 0.518074 -0.126665 -0.087934 0.005586 3 C -0.126666 0.518074 4.914379 0.603490 -0.087934 0.005586 4 C -0.152508 -0.126665 0.603490 4.819428 0.397935 -0.028928 5 N 0.397935 -0.087934 -0.087934 0.397935 6.458957 0.384896 6 H -0.028928 0.005586 0.005586 -0.028928 0.384896 0.432871 7 H 0.427204 -0.030293 0.003486 0.004002 -0.030148 -0.002512 8 H -0.033223 0.433339 -0.035848 0.007654 0.002901 -0.000222 9 H 0.007654 -0.035848 0.433339 -0.033223 0.002901 -0.000222 10 H 0.004002 0.003486 -0.030293 0.427204 -0.030148 -0.002512 7 8 9 10 1 C 0.427204 -0.033223 0.007654 0.004002 2 C -0.030293 0.433339 -0.035848 0.003486 3 C 0.003486 -0.035848 0.433339 -0.030293 4 C 0.004002 0.007654 -0.033223 0.427204 5 N -0.030148 0.002901 0.002901 -0.030148 6 H -0.002512 -0.000222 -0.000222 -0.002512 7 H 0.521204 -0.000860 -0.000129 -0.000154 8 H -0.000860 0.533630 -0.002534 -0.000129 9 H -0.000129 -0.002534 0.533630 -0.000860 10 H -0.000154 -0.000129 -0.000860 0.521204 Mulliken charges: 1 1 C 0.081614 2 C -0.197615 3 C -0.197614 4 C 0.081612 5 N -0.409361 6 H 0.234384 7 H 0.108199 8 H 0.095291 9 H 0.095291 10 H 0.108199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189813 2 C -0.102324 3 C -0.102322 4 C 0.189811 5 N -0.174978 Electronic spatial extent (au): = 305.6842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9435 Y= 0.0000 Z= 0.0001 Tot= 1.9435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5294 YY= -26.4383 ZZ= -34.4118 XY= 0.0000 XZ= 0.0006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5971 YY= 1.6882 ZZ= -6.2853 XY= 0.0000 XZ= 0.0006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5408 YYY= -0.0001 ZZZ= 0.0003 XYY= 3.2546 XXY= -0.0001 XXZ= 0.0007 XZZ= 2.4823 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.9970 YYYY= -172.6019 ZZZZ= -38.6543 XXXY= -0.0002 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0022 ZZZX= -0.0029 ZZZY= -0.0053 XXYY= -54.6434 XXZZ= -41.1071 YYZZ= -44.1659 XXYZ= -0.0008 YYXZ= -0.0004 ZZXY= -0.0001 N-N= 1.609545093592D+02 E-N=-8.091973859923D+02 KE= 2.086193947925D+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 0.008218113 -0.001194589 0.000001480 2 6 -0.007364261 0.003850252 -0.000001021 3 6 -0.007364240 -0.003849586 -0.000000610 4 6 0.008218322 0.001192994 0.000001252 5 7 -0.002862848 0.000000988 -0.000000715 6 1 0.001371023 -0.000000078 -0.000000847 7 1 0.000943433 -0.001423496 0.000000365 8 1 -0.001051469 -0.000919938 -0.000000257 9 1 -0.001051449 0.000919803 0.000000023 10 1 0.000943376 0.001423649 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218322 RMS 0.003140323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008762401 RMS 0.001942903 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01980 0.02037 0.02064 0.02124 0.02206 Eigenvalues --- 0.02251 0.02285 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.36139 Eigenvalues --- 0.36139 0.36261 0.36261 0.38965 0.43568 Eigenvalues --- 0.46712 0.47199 0.49864 0.50127 RFO step: Lambda=-3.56082666D-04 EMin= 1.97983264D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00518633 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60060 0.00876 0.00000 0.01777 0.01777 2.61838 R2 2.59627 -0.00029 0.00000 -0.00109 -0.00110 2.59517 R3 2.03676 0.00168 0.00000 0.00464 0.00464 2.04139 R4 2.69058 -0.00048 0.00000 -0.00039 -0.00039 2.69019 R5 2.03865 0.00139 0.00000 0.00385 0.00385 2.04250 R6 2.60060 0.00876 0.00000 0.01777 0.01777 2.61838 R7 2.03865 0.00139 0.00000 0.00385 0.00385 2.04250 R8 2.59627 -0.00029 0.00000 -0.00110 -0.00110 2.59517 R9 2.03676 0.00168 0.00000 0.00464 0.00464 2.04139 R10 1.90037 0.00137 0.00000 0.00293 0.00293 1.90330 A1 1.87901 -0.00005 0.00000 -0.00089 -0.00089 1.87812 A2 2.28783 0.00032 0.00000 0.00230 0.00231 2.29014 A3 2.11635 -0.00027 0.00000 -0.00142 -0.00142 2.11493 A4 1.87504 -0.00064 0.00000 -0.00118 -0.00118 1.87386 A5 2.19463 0.00021 0.00000 -0.00008 -0.00008 2.19454 A6 2.21352 0.00043 0.00000 0.00127 0.00126 2.21478 A7 1.87504 -0.00064 0.00000 -0.00118 -0.00118 1.87386 A8 2.21352 0.00043 0.00000 0.00127 0.00126 2.21478 A9 2.19463 0.00021 0.00000 -0.00008 -0.00008 2.19454 A10 1.87901 -0.00005 0.00000 -0.00088 -0.00089 1.87812 A11 2.28783 0.00032 0.00000 0.00230 0.00230 2.29014 A12 2.11635 -0.00027 0.00000 -0.00142 -0.00142 2.11493 A13 1.91668 0.00138 0.00000 0.00414 0.00413 1.92081 A14 2.18325 -0.00069 0.00000 -0.00207 -0.00207 2.18119 A15 2.18325 -0.00069 0.00000 -0.00207 -0.00207 2.18119 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D6 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D7 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14158 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D18 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D19 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.008762 0.000015 NO RMS Force 0.001943 0.000010 NO Maximum Displacement 0.014868 0.000060 NO RMS Displacement 0.005187 0.000040 NO Predicted change in Energy=-1.781679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334543 -1.125319 -0.000043 2 6 0 -0.987895 -0.711793 -0.000078 3 6 0 -0.987894 0.711796 0.000006 4 6 0 0.334546 1.125319 0.000081 5 7 0 1.121705 -0.000002 0.000029 6 1 0 2.128887 -0.000003 0.000096 7 1 0 0.771350 -2.113327 -0.000082 8 1 0 -1.852261 -1.360718 -0.000155 9 1 0 -1.852257 1.360723 0.000007 10 1 0 0.771356 2.113324 0.000154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385585 0.000000 3 C 2.263588 1.423589 0.000000 4 C 2.250638 2.263588 1.385585 0.000000 5 N 1.373304 2.226446 2.226446 1.373305 0.000000 6 H 2.118020 3.197027 3.197027 2.118020 1.007182 7 H 1.080259 2.249275 3.328101 3.267969 2.142170 8 H 2.199436 1.080847 2.245538 3.310966 3.270477 9 H 3.310966 2.245539 1.080847 2.199436 3.270477 10 H 3.267969 3.328101 2.249276 1.080259 2.142170 6 7 8 9 10 6 H 0.000000 7 H 2.511781 0.000000 8 H 4.207265 2.729423 0.000000 9 H 4.207265 4.353428 2.721440 0.000000 10 H 2.511781 4.226651 4.353428 2.729424 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 0.335135 -1.125318 -0.000043 2 6 0 -0.987304 -0.711797 -0.000079 3 6 0 -0.987307 0.711793 0.000005 4 6 0 0.335130 1.125320 0.000081 5 7 0 1.122294 0.000002 0.000028 6 1 0 2.129476 0.000004 0.000096 7 1 0 0.771946 -2.113324 -0.000082 8 1 0 -1.851667 -1.360724 -0.000155 9 1 0 -1.851673 1.360717 0.000006 10 1 0 0.771938 2.113327 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1411505 8.9590587 4.5245943 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.5792319868 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= 120 RedAO= T EigKep= 6.03D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. 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) = -208.858072987 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0015 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14896665D+02 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 = 0.3462411724D-01 E2= -0.9620396161D-01 alpha-beta T2 = 0.1871234436D+00 E2= -0.5432530042D+00 beta-beta T2 = 0.3462411724D-01 E2= -0.9620396161D-01 ANorm= 0.1120879868D+01 E2 = -0.7356609274D+00 EUMP2 = -0.20959373391473D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.49D-03 Max=7.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.75D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.58D-05 Max=2.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.36D-06 Max=2.81D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.63D-07 Max=8.84D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.32D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.57D-09 Max=5.38D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.83D-10 Max=7.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.06D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.47D-11 Max=1.79D-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 0.001608924 -0.000459847 -0.000002415 2 6 -0.000533239 0.001972105 0.000001098 3 6 -0.000533248 -0.001971988 -0.000000183 4 6 0.001609207 0.000459432 -0.000001558 5 7 -0.002465607 0.000000326 0.000002908 6 1 0.000054365 -0.000000025 0.000000046 7 1 -0.000075773 0.000106272 -0.000000220 8 1 0.000205597 -0.000119497 0.000000356 9 1 0.000205594 0.000119438 0.000000104 10 1 -0.000075821 -0.000106215 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465607 RMS 0.000820095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238029 RMS 0.000367517 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 Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.78D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2888D-02 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01980 0.02037 0.02064 0.02124 0.02206 Eigenvalues --- 0.02251 0.02285 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.20788 0.22000 0.36139 Eigenvalues --- 0.36176 0.36261 0.36592 0.39222 0.41671 Eigenvalues --- 0.43579 0.46743 0.50127 0.55006 RFO step: Lambda=-2.00980411D-05 EMin= 1.97977955D-02 Quartic linear search produced a step of 0.07785. Iteration 1 RMS(Cart)= 0.00116315 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61838 0.00050 0.00138 0.00075 0.00213 2.62051 R2 2.59517 -0.00090 -0.00009 -0.00200 -0.00208 2.59309 R3 2.04139 -0.00013 0.00036 -0.00047 -0.00011 2.04129 R4 2.69019 -0.00124 -0.00003 -0.00306 -0.00309 2.68710 R5 2.04250 -0.00009 0.00030 -0.00035 -0.00005 2.04245 R6 2.61838 0.00050 0.00138 0.00075 0.00213 2.62051 R7 2.04250 -0.00009 0.00030 -0.00035 -0.00005 2.04245 R8 2.59517 -0.00091 -0.00009 -0.00200 -0.00208 2.59309 R9 2.04139 -0.00013 0.00036 -0.00047 -0.00011 2.04129 R10 1.90330 0.00005 0.00023 0.00007 0.00030 1.90359 A1 1.87812 -0.00058 -0.00007 -0.00290 -0.00297 1.87515 A2 2.29014 0.00026 0.00018 0.00124 0.00142 2.29156 A3 2.11493 0.00031 -0.00011 0.00166 0.00155 2.11648 A4 1.87386 0.00015 -0.00009 0.00100 0.00091 1.87477 A5 2.19454 -0.00030 -0.00001 -0.00200 -0.00200 2.19254 A6 2.21478 0.00015 0.00010 0.00100 0.00109 2.21587 A7 1.87386 0.00015 -0.00009 0.00100 0.00091 1.87477 A8 2.21478 0.00015 0.00010 0.00099 0.00109 2.21587 A9 2.19454 -0.00030 -0.00001 -0.00200 -0.00200 2.19254 A10 1.87812 -0.00058 -0.00007 -0.00290 -0.00297 1.87515 A11 2.29014 0.00026 0.00018 0.00124 0.00142 2.29156 A12 2.11493 0.00031 -0.00011 0.00166 0.00155 2.11648 A13 1.92081 0.00086 0.00032 0.00381 0.00413 1.92494 A14 2.18119 -0.00043 -0.00016 -0.00190 -0.00207 2.17912 A15 2.18119 -0.00043 -0.00016 -0.00190 -0.00206 2.17912 D1 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D6 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D7 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D8 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00001 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 -0.00002 -0.00002 -0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D18 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D19 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D20 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.001238 0.000015 NO RMS Force 0.000368 0.000010 NO Maximum Displacement 0.004427 0.000060 NO RMS Displacement 0.001163 0.000040 NO Predicted change in Energy=-1.095025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335155 -1.126038 -0.000059 2 6 0 -0.987984 -0.710975 -0.000070 3 6 0 -0.987982 0.710977 0.000005 4 6 0 0.335158 1.126037 0.000072 5 7 0 1.119362 -0.000002 0.000047 6 1 0 2.126701 -0.000003 0.000122 7 1 0 0.772446 -2.113769 -0.000108 8 1 0 -1.851617 -1.360828 -0.000138 9 1 0 -1.851613 1.360833 0.000006 10 1 0 0.772452 2.113767 0.000139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386714 0.000000 3 C 2.263916 1.421952 0.000000 4 C 2.252076 2.263916 1.386714 0.000000 5 N 1.372202 2.224048 2.224048 1.372203 0.000000 6 H 2.116032 3.194799 3.194799 2.116032 1.007338 7 H 1.080202 2.250987 3.328408 3.269184 2.142047 8 H 2.199340 1.080820 2.244603 3.311568 3.267807 9 H 3.311568 2.244603 1.080820 2.199340 3.267807 10 H 3.269184 3.328408 2.250988 1.080202 2.142047 6 7 8 9 10 6 H 0.000000 7 H 2.510382 0.000000 8 H 4.204623 2.729949 0.000000 9 H 4.204623 4.354141 2.721662 0.000000 10 H 2.510381 4.227536 4.354141 2.729949 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 0.335989 -1.126038 -0.000060 2 6 0 -0.987150 -0.710975 -0.000072 3 6 0 -0.987148 0.710977 0.000004 4 6 0 0.335991 1.126038 0.000071 5 7 0 1.120196 -0.000001 0.000046 6 1 0 2.127534 -0.000002 0.000121 7 1 0 0.773280 -2.113769 -0.000109 8 1 0 -1.850783 -1.360829 -0.000139 9 1 0 -1.850780 1.360833 0.000005 10 1 0 0.773284 2.113767 0.000138 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1386278 8.9702338 4.5268239 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6162286499 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= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27424915. 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) = -208.857998644 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0015 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14928917D+02 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 = 0.3463888376D-01 E2= -0.9623412631D-01 alpha-beta T2 = 0.1871353357D+00 E2= -0.5432784737D+00 beta-beta T2 = 0.3463888376D-01 E2= -0.9623412631D-01 ANorm= 0.1120898347D+01 E2 = -0.7357467263D+00 EUMP2 = -0.20959374537032D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.69D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.92D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-07 Max=9.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-08 Max=2.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.52D-09 Max=5.33D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.84D-10 Max=7.23D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.05D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.47D-11 Max=1.80D-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 0.000113174 0.000090146 0.000002837 2 6 -0.000150912 0.000483273 -0.000001637 3 6 -0.000150935 -0.000483248 -0.000000278 4 6 0.000113251 -0.000090194 0.000001927 5 7 0.000047521 0.000000031 -0.000002315 6 1 0.000026087 -0.000000011 -0.000001137 7 1 -0.000066877 0.000143676 0.000000623 8 1 0.000067806 -0.000025034 -0.000000381 9 1 0.000067794 0.000025028 -0.000000023 10 1 -0.000066909 -0.000143667 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483273 RMS 0.000143547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476563 RMS 0.000097572 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= -1.15D-05 DEPred=-1.10D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-03 DXNew= 5.0454D-01 2.8718D-02 Trust test= 1.05D+00 RLast= 9.57D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01979 0.02037 0.02063 0.02124 0.02205 Eigenvalues --- 0.02251 0.02285 0.15105 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.22000 0.24175 0.33925 Eigenvalues --- 0.36139 0.36261 0.36262 0.36739 0.41526 Eigenvalues --- 0.43590 0.46745 0.50128 0.54943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.49534255D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04291 -0.04291 Iteration 1 RMS(Cart)= 0.00034022 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62051 0.00007 0.00009 0.00028 0.00037 2.62088 R2 2.59309 -0.00016 -0.00009 -0.00035 -0.00044 2.59265 R3 2.04129 -0.00016 0.00000 -0.00043 -0.00043 2.04085 R4 2.68710 -0.00048 -0.00013 -0.00124 -0.00138 2.68572 R5 2.04245 -0.00004 0.00000 -0.00009 -0.00009 2.04236 R6 2.62051 0.00007 0.00009 0.00028 0.00037 2.62088 R7 2.04245 -0.00004 0.00000 -0.00009 -0.00009 2.04236 R8 2.59309 -0.00016 -0.00009 -0.00035 -0.00044 2.59265 R9 2.04129 -0.00016 0.00000 -0.00043 -0.00043 2.04085 R10 1.90359 0.00003 0.00001 0.00008 0.00009 1.90369 A1 1.87515 0.00010 -0.00013 0.00044 0.00031 1.87546 A2 2.29156 -0.00005 0.00006 -0.00023 -0.00017 2.29139 A3 2.11648 -0.00005 0.00007 -0.00021 -0.00014 2.11634 A4 1.87477 -0.00001 0.00004 -0.00010 -0.00006 1.87471 A5 2.19254 -0.00005 -0.00009 -0.00038 -0.00047 2.19208 A6 2.21587 0.00007 0.00005 0.00048 0.00052 2.21640 A7 1.87477 -0.00001 0.00004 -0.00010 -0.00006 1.87471 A8 2.21587 0.00007 0.00005 0.00048 0.00052 2.21640 A9 2.19254 -0.00005 -0.00009 -0.00038 -0.00047 2.19208 A10 1.87515 0.00010 -0.00013 0.00044 0.00031 1.87546 A11 2.29156 -0.00005 0.00006 -0.00023 -0.00017 2.29139 A12 2.11648 -0.00005 0.00007 -0.00021 -0.00014 2.11634 A13 1.92494 -0.00017 0.00018 -0.00067 -0.00050 1.92444 A14 2.17912 0.00008 -0.00009 0.00034 0.00025 2.17937 A15 2.17912 0.00008 -0.00009 0.00034 0.00025 2.17937 D1 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D2 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D6 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D7 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D8 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 3.14158 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 0.00002 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00002 0.00000 0.00000 -0.00007 -0.00006 -0.00004 D18 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D19 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000477 0.000015 NO RMS Force 0.000098 0.000010 NO Maximum Displacement 0.001035 0.000060 NO RMS Displacement 0.000340 0.000040 NO Predicted change in Energy=-6.686963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335169 -1.125654 -0.000035 2 6 0 -0.988182 -0.710610 -0.000083 3 6 0 -0.988180 0.710613 0.000005 4 6 0 0.335173 1.125653 0.000087 5 7 0 1.119525 -0.000002 0.000027 6 1 0 2.126912 -0.000003 0.000076 7 1 0 0.772261 -2.113222 -0.000068 8 1 0 -1.851434 -1.360887 -0.000162 9 1 0 -1.851430 1.360893 0.000005 10 1 0 0.772267 2.113219 0.000164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386910 0.000000 3 C 2.263433 1.421223 0.000000 4 C 2.251307 2.263433 1.386910 0.000000 5 N 1.371972 2.224273 2.224273 1.371972 0.000000 6 H 2.115994 3.195117 3.195117 2.115994 1.007387 7 H 1.079972 2.250884 3.327641 3.268234 2.141563 8 H 2.199220 1.080770 2.244175 3.311213 3.267814 9 H 3.311213 2.244175 1.080770 2.199220 3.267814 10 H 3.268234 3.327641 2.250884 1.079972 2.141563 6 7 8 9 10 6 H 0.000000 7 H 2.510134 0.000000 8 H 4.204669 2.729429 0.000000 9 H 4.204669 4.353530 2.721780 0.000000 10 H 2.510134 4.226441 4.353530 2.729429 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 0.336029 -1.125654 -0.000037 2 6 0 -0.987323 -0.710612 -0.000084 3 6 0 -0.987323 0.710612 0.000003 4 6 0 0.336029 1.125653 0.000086 5 7 0 1.120382 0.000000 0.000026 6 1 0 2.127769 0.000000 0.000075 7 1 0 0.773121 -2.113220 -0.000069 8 1 0 -1.850575 -1.360890 -0.000163 9 1 0 -1.850575 1.360890 0.000004 10 1 0 0.773122 2.113220 0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1448354 8.9680551 4.5277913 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6332873261 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= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. 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) = -208.858002737 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0014 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14942303D+02 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 = 0.3463846879D-01 E2= -0.9623876877D-01 alpha-beta T2 = 0.1871155262D+00 E2= -0.5432656752D+00 beta-beta T2 = 0.3463846879D-01 E2= -0.9623876877D-01 ANorm= 0.1120889140D+01 E2 = -0.7357432128D+00 EUMP2 = -0.20959374594971D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.68D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.94D-07 Max=9.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.51D-09 Max=5.32D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.82D-10 Max=7.23D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.46D-11 Max=1.80D-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 -0.000059779 -0.000063976 -0.000004440 2 6 0.000047227 -0.000023080 0.000002107 3 6 0.000047226 0.000023079 0.000000205 4 6 -0.000059762 0.000063982 -0.000003137 5 7 0.000026544 -0.000000003 0.000004789 6 1 -0.000025173 -0.000000002 0.000000745 7 1 -0.000013891 -0.000022073 -0.000000627 8 1 0.000025754 -0.000029584 0.000000597 9 1 0.000025753 0.000029583 0.000000137 10 1 -0.000013899 0.000022075 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063982 RMS 0.000029828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067907 RMS 0.000027619 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= -5.79D-07 DEPred=-6.69D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 2.15D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01979 0.02037 0.02064 0.02124 0.02206 Eigenvalues --- 0.02251 0.02285 0.13055 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.22000 0.24101 0.36139 Eigenvalues --- 0.36261 0.36263 0.36594 0.39514 0.43585 Eigenvalues --- 0.45820 0.47220 0.50128 0.54279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.53752778D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87726 0.13206 -0.00932 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62088 -0.00007 -0.00003 -0.00009 -0.00011 2.62077 R2 2.59265 0.00006 0.00003 0.00007 0.00011 2.59276 R3 2.04085 0.00001 0.00005 -0.00003 0.00002 2.04087 R4 2.68572 0.00007 0.00014 -0.00004 0.00010 2.68582 R5 2.04236 0.00000 0.00001 -0.00002 -0.00001 2.04235 R6 2.62088 -0.00007 -0.00003 -0.00009 -0.00011 2.62077 R7 2.04236 0.00000 0.00001 -0.00002 -0.00001 2.04235 R8 2.59265 0.00006 0.00003 0.00007 0.00011 2.59276 R9 2.04085 0.00001 0.00005 -0.00003 0.00002 2.04087 R10 1.90369 -0.00003 -0.00001 -0.00004 -0.00004 1.90364 A1 1.87546 -0.00003 -0.00007 -0.00001 -0.00007 1.87538 A2 2.29139 -0.00001 0.00003 -0.00012 -0.00008 2.29131 A3 2.11634 0.00004 0.00003 0.00012 0.00016 2.11649 A4 1.87471 0.00002 0.00002 0.00003 0.00005 1.87476 A5 2.19208 -0.00005 0.00004 -0.00029 -0.00025 2.19183 A6 2.21640 0.00003 -0.00005 0.00026 0.00020 2.21660 A7 1.87471 0.00002 0.00002 0.00003 0.00005 1.87476 A8 2.21640 0.00003 -0.00005 0.00026 0.00020 2.21660 A9 2.19208 -0.00005 0.00004 -0.00029 -0.00025 2.19183 A10 1.87546 -0.00003 -0.00007 -0.00001 -0.00007 1.87538 A11 2.29139 -0.00001 0.00003 -0.00012 -0.00008 2.29131 A12 2.11634 0.00004 0.00003 0.00012 0.00016 2.11649 A13 1.92444 0.00002 0.00010 -0.00004 0.00006 1.92450 A14 2.17937 -0.00001 -0.00005 0.00002 -0.00003 2.17934 A15 2.17937 -0.00001 -0.00005 0.00002 -0.00003 2.17934 D1 -0.00004 0.00000 0.00001 0.00006 0.00007 0.00003 D2 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00004 D6 3.14159 0.00000 -0.00001 -0.00003 -0.00004 3.14155 D7 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D8 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 -3.14158 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 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00004 0.00000 0.00001 0.00007 0.00008 0.00003 D18 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14155 D19 3.14157 0.00000 0.00000 0.00004 0.00005 -3.14157 D20 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.000373 0.000060 NO RMS Displacement 0.000142 0.000040 NO Predicted change in Energy=-4.757627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335139 -1.125722 -0.000062 2 6 0 -0.988137 -0.710636 -0.000070 3 6 0 -0.988135 0.710639 0.000004 4 6 0 0.335142 1.125721 0.000070 5 7 0 1.119495 -0.000002 0.000055 6 1 0 2.126859 -0.000003 0.000124 7 1 0 0.772108 -2.113354 -0.000112 8 1 0 -1.851254 -1.361085 -0.000136 9 1 0 -1.851250 1.361090 0.000006 10 1 0 0.772114 2.113352 0.000136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386851 0.000000 3 C 2.263465 1.421275 0.000000 4 C 2.251444 2.263465 1.386851 0.000000 5 N 1.372028 2.224211 2.224211 1.372028 0.000000 6 H 2.116011 3.195027 3.195027 2.116011 1.007364 7 H 1.079981 2.250796 3.327671 3.268417 2.141714 8 H 2.199025 1.080766 2.244329 3.311274 3.267705 9 H 3.311274 2.244329 1.080766 2.199025 3.267705 10 H 3.268417 3.327671 2.250796 1.079981 2.141714 6 7 8 9 10 6 H 0.000000 7 H 2.510299 0.000000 8 H 4.204512 2.729091 0.000000 9 H 4.204512 4.353593 2.722175 0.000000 10 H 2.510299 4.226706 4.353593 2.729091 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 0.335999 -1.125722 -0.000063 2 6 0 -0.987278 -0.710637 -0.000071 3 6 0 -0.987278 0.710637 0.000003 4 6 0 0.335999 1.125722 0.000068 5 7 0 1.120354 0.000000 0.000053 6 1 0 2.127717 0.000000 0.000122 7 1 0 0.772969 -2.113353 -0.000113 8 1 0 -1.850394 -1.361088 -0.000137 9 1 0 -1.850394 1.361088 0.000005 10 1 0 0.772969 2.113353 0.000134 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1437138 8.9689447 4.5277430 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6323691801 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= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27424915. 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) = -208.858006202 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0014 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14944629D+02 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 = 0.3463793608D-01 E2= -0.9623777632D-01 alpha-beta T2 = 0.1871144683D+00 E2= -0.5432642571D+00 beta-beta T2 = 0.3463793608D-01 E2= -0.9623777632D-01 ANorm= 0.1120888193D+01 E2 = -0.7357398097D+00 EUMP2 = -0.20959374601126D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.68D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-07 Max=9.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.51D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.82D-10 Max=7.22D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.46D-11 Max=1.80D-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 -0.000013729 0.000000975 0.000004065 2 6 0.000000747 -0.000000580 -0.000002144 3 6 0.000000748 0.000000580 -0.000000392 4 6 -0.000013720 -0.000000986 0.000002904 5 7 0.000020106 0.000000013 -0.000003779 6 1 -0.000001952 -0.000000002 -0.000001303 7 1 -0.000002919 -0.000007199 0.000000766 8 1 0.000006820 -0.000012736 -0.000000535 9 1 0.000006820 0.000012736 -0.000000096 10 1 -0.000002921 0.000007200 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020106 RMS 0.000006766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014590 RMS 0.000006100 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= -6.16D-08 DEPred=-4.76D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.14D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.01979 0.02038 0.02080 0.02126 0.02236 Eigenvalues --- 0.02252 0.02285 0.10199 0.15923 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.24258 0.36139 Eigenvalues --- 0.36261 0.36273 0.36738 0.39261 0.43586 Eigenvalues --- 0.44815 0.47140 0.50128 0.55870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.36806 -0.32464 -0.05073 0.00731 Iteration 1 RMS(Cart)= 0.00008350 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 -0.00001 -0.00004 0.00002 -0.00002 2.62074 R2 2.59276 0.00001 0.00004 -0.00001 0.00003 2.59279 R3 2.04087 0.00001 -0.00001 0.00003 0.00001 2.04088 R4 2.68582 0.00001 0.00000 0.00002 0.00002 2.68584 R5 2.04235 0.00000 -0.00001 0.00001 0.00001 2.04236 R6 2.62077 -0.00001 -0.00004 0.00002 -0.00002 2.62074 R7 2.04235 0.00000 -0.00001 0.00001 0.00001 2.04236 R8 2.59276 0.00001 0.00004 -0.00001 0.00003 2.59279 R9 2.04087 0.00001 -0.00001 0.00003 0.00001 2.04088 R10 1.90364 0.00000 -0.00001 0.00001 -0.00001 1.90363 A1 1.87538 0.00000 0.00001 0.00001 0.00002 1.87540 A2 2.29131 -0.00001 -0.00005 -0.00002 -0.00007 2.29124 A3 2.11649 0.00000 0.00004 0.00001 0.00005 2.11654 A4 1.87476 0.00000 0.00001 -0.00001 0.00000 1.87475 A5 2.19183 -0.00001 -0.00010 -0.00005 -0.00015 2.19168 A6 2.21660 0.00001 0.00009 0.00006 0.00015 2.21675 A7 1.87476 0.00000 0.00001 -0.00001 0.00000 1.87475 A8 2.21660 0.00001 0.00009 0.00006 0.00015 2.21675 A9 2.19183 -0.00001 -0.00010 -0.00005 -0.00015 2.19168 A10 1.87538 0.00000 0.00001 0.00001 0.00002 1.87540 A11 2.29131 -0.00001 -0.00005 -0.00002 -0.00007 2.29124 A12 2.11649 0.00000 0.00004 0.00001 0.00005 2.11654 A13 1.92450 -0.00001 -0.00003 -0.00001 -0.00004 1.92446 A14 2.17934 0.00000 0.00002 0.00000 0.00002 2.17936 A15 2.17934 0.00000 0.00002 0.00000 0.00002 2.17936 D1 0.00003 0.00000 0.00002 -0.00013 -0.00011 -0.00008 D2 -3.14158 0.00000 0.00001 -0.00008 -0.00007 3.14154 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D4 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D5 -0.00004 0.00000 -0.00003 0.00017 0.00014 0.00010 D6 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14156 D7 3.14157 0.00000 -0.00001 0.00009 0.00007 -3.14154 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D10 3.14158 0.00000 -0.00001 0.00005 0.00004 -3.14157 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00004 D14 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D15 3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14156 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 0.00003 0.00000 0.00003 -0.00015 -0.00012 -0.00009 D18 -3.14155 0.00000 0.00001 -0.00006 -0.00005 3.14158 D19 -3.14157 0.00000 0.00001 -0.00009 -0.00007 3.14154 D20 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000255 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-6.329985D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335122 -1.125721 -0.000020 2 6 0 -0.988143 -0.710641 -0.000091 3 6 0 -0.988141 0.710644 0.000003 4 6 0 0.335125 1.125719 0.000099 5 7 0 1.119508 -0.000002 0.000014 6 1 0 2.126868 -0.000003 0.000042 7 1 0 0.772030 -2.113387 -0.000040 8 1 0 -1.851165 -1.361220 -0.000177 9 1 0 -1.851162 1.361225 0.000003 10 1 0 0.772036 2.113385 0.000183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386838 0.000000 3 C 2.263462 1.421286 0.000000 4 C 2.251440 2.263462 1.386838 0.000000 5 N 1.372044 2.224231 2.224231 1.372044 0.000000 6 H 2.116032 3.195043 3.195043 2.116032 1.007360 7 H 1.079988 2.250756 3.327665 3.268440 2.141761 8 H 2.198935 1.080769 2.244423 3.311304 3.267693 9 H 3.311304 2.244423 1.080769 2.198935 3.267693 10 H 3.268440 3.327665 2.250756 1.079988 2.141761 6 7 8 9 10 6 H 0.000000 7 H 2.510374 0.000000 8 H 4.204481 2.728903 0.000000 9 H 4.204481 4.353627 2.722445 0.000000 10 H 2.510374 4.226772 4.353627 2.728903 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 0.335986 -1.125720 -0.000021 2 6 0 -0.987279 -0.710643 -0.000093 3 6 0 -0.987279 0.710643 0.000001 4 6 0 0.335986 1.125720 0.000097 5 7 0 1.120371 0.000000 0.000013 6 1 0 2.127730 0.000000 0.000040 7 1 0 0.772895 -2.113386 -0.000042 8 1 0 -1.850301 -1.361222 -0.000179 9 1 0 -1.850301 1.361223 0.000001 10 1 0 0.772896 2.113386 0.000182 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1435293 8.9690184 4.5277166 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6318850757 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= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27424915. 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) = -208.858006891 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0014 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14945964D+02 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 = 0.3463781239D-01 E2= -0.9623748938D-01 alpha-beta T2 = 0.1871145695D+00 E2= -0.5432641523D+00 beta-beta T2 = 0.3463781239D-01 E2= -0.9623748938D-01 ANorm= 0.1120888127D+01 E2 = -0.7357391310D+00 EUMP2 = -0.20959374602210D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.68D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-07 Max=9.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.81D-10 Max=7.22D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.46D-11 Max=1.80D-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 0.000002933 0.000004492 -0.000009320 2 6 -0.000003958 -0.000001181 0.000004502 3 6 -0.000003959 0.000001182 0.000000794 4 6 0.000002932 -0.000004497 -0.000006832 5 7 0.000000738 0.000000004 0.000009655 6 1 0.000000998 -0.000000001 0.000002134 7 1 0.000000232 -0.000000365 -0.000001481 8 1 -0.000000074 -0.000000630 0.000001217 9 1 -0.000000074 0.000000631 0.000000303 10 1 0.000000232 0.000000365 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009655 RMS 0.000003422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005099 RMS 0.000001919 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= -1.08D-08 DEPred=-6.33D-09 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.30D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.01980 0.02038 0.02108 0.02138 0.02251 Eigenvalues --- 0.02284 0.02763 0.08630 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23671 0.36139 Eigenvalues --- 0.36261 0.36264 0.36688 0.39580 0.43586 Eigenvalues --- 0.44700 0.47074 0.50128 0.54467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.57485 0.63080 -0.17705 -0.03299 0.00440 Iteration 1 RMS(Cart)= 0.00003326 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 2.62074 0.00000 -0.00001 0.00002 0.00000 2.62075 R2 2.59279 0.00000 0.00001 -0.00001 0.00000 2.59279 R3 2.04088 0.00000 -0.00001 0.00002 0.00000 2.04088 R4 2.68584 0.00000 -0.00001 0.00002 0.00000 2.68584 R5 2.04236 0.00000 -0.00001 0.00001 0.00000 2.04236 R6 2.62074 0.00000 -0.00001 0.00002 0.00000 2.62075 R7 2.04236 0.00000 -0.00001 0.00001 0.00000 2.04236 R8 2.59279 0.00000 0.00001 -0.00001 0.00000 2.59279 R9 2.04088 0.00000 -0.00001 0.00002 0.00000 2.04088 R10 1.90363 0.00000 0.00000 0.00001 0.00000 1.90363 A1 1.87540 0.00000 0.00000 0.00001 0.00001 1.87541 A2 2.29124 0.00000 0.00000 -0.00001 -0.00001 2.29123 A3 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A4 1.87475 0.00000 0.00000 -0.00001 0.00000 1.87475 A5 2.19168 0.00000 0.00001 -0.00002 -0.00001 2.19167 A6 2.21675 0.00000 -0.00001 0.00003 0.00002 2.21677 A7 1.87475 0.00000 0.00000 -0.00001 0.00000 1.87475 A8 2.21675 0.00000 -0.00001 0.00003 0.00002 2.21677 A9 2.19168 0.00000 0.00001 -0.00002 -0.00001 2.19167 A10 1.87540 0.00000 0.00000 0.00001 0.00001 1.87541 A11 2.29124 0.00000 0.00000 -0.00001 -0.00001 2.29123 A12 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A13 1.92446 0.00000 -0.00001 0.00000 -0.00001 1.92445 A14 2.17936 0.00000 0.00000 0.00000 0.00000 2.17937 A15 2.17936 0.00000 0.00000 0.00000 0.00000 2.17937 D1 -0.00008 0.00000 0.00006 0.00003 0.00009 0.00001 D2 3.14154 0.00000 0.00004 0.00002 0.00006 -3.14159 D3 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 0.00010 -0.00001 -0.00008 -0.00004 -0.00012 -0.00002 D6 -3.14156 0.00000 -0.00004 -0.00002 -0.00005 3.14157 D7 -3.14154 0.00000 -0.00004 -0.00002 -0.00006 3.14158 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D9 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D10 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 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 0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14156 0.00000 -0.00003 -0.00002 -0.00004 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D17 -0.00009 0.00000 0.00007 0.00004 0.00010 0.00001 D18 3.14158 0.00000 0.00003 0.00001 0.00004 -3.14157 D19 3.14154 0.00000 0.00004 0.00002 0.00006 -3.14158 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000122 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-1.582987D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335121 -1.125717 -0.000054 2 6 0 -0.988147 -0.710642 -0.000074 3 6 0 -0.988145 0.710645 0.000004 4 6 0 0.335125 1.125716 0.000075 5 7 0 1.119512 -0.000002 0.000050 6 1 0 2.126872 -0.000003 0.000106 7 1 0 0.772026 -2.113386 -0.000098 8 1 0 -1.851160 -1.361234 -0.000144 9 1 0 -1.851156 1.361239 0.000006 10 1 0 0.772032 2.113384 0.000145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386840 0.000000 3 C 2.263461 1.421286 0.000000 4 C 2.251432 2.263461 1.386840 0.000000 5 N 1.372043 2.224238 2.224238 1.372043 0.000000 6 H 2.116034 3.195051 3.195051 2.116034 1.007360 7 H 1.079989 2.250755 3.327664 3.268434 2.141761 8 H 2.198930 1.080769 2.244432 3.311308 3.267697 9 H 3.311308 2.244432 1.080769 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 2.510377 0.000000 8 H 4.204484 2.728889 0.000000 9 H 4.204484 4.353631 2.722473 0.000000 10 H 2.510377 4.226770 4.353631 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 0.335986 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1435518 8.9689781 4.5277118 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6318074887 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= 120 RedAO= T EigKep= 6.01D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27424915. 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) = -208.858006729 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0014 ExpMin= 1.03D-01 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: 6 120 NBasis= 120 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 115 NOA= 13 NOB= 13 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.14946020D+02 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 = 0.3463783581D-01 E2= -0.9623750180D-01 alpha-beta T2 = 0.1871147386D+00 E2= -0.5432642828D+00 beta-beta T2 = 0.3463783581D-01 E2= -0.9623750180D-01 ANorm= 0.1120888224D+01 E2 = -0.7357392864D+00 EUMP2 = -0.20959374601560D+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=27358872. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-03 Max=7.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.61D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.68D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.57D-05 Max=2.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.38D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-07 Max=9.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-07 Max=1.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.81D-10 Max=7.22D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.02D-10 Max=1.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.46D-11 Max=1.80D-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 0.000002118 0.000001565 0.000001735 2 6 -0.000001235 -0.000001614 -0.000000885 3 6 -0.000001236 0.000001615 -0.000000295 4 6 0.000002117 -0.000001568 0.000001346 5 7 -0.000001620 0.000000002 -0.000001632 6 1 0.000000235 0.000000000 -0.000000621 7 1 0.000000148 0.000000147 0.000000358 8 1 -0.000000337 0.000000551 -0.000000217 9 1 -0.000000337 -0.000000551 -0.000000059 10 1 0.000000148 -0.000000147 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001469 RMS 0.000000612 Search for a local minimum. Step number 7 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 7 DE= 6.50D-09 DEPred=-1.58D-09 R=-4.11D+00 Trust test=-4.11D+00 RLast= 2.34D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 1 1 0 Eigenvalues --- 0.01980 0.02037 0.02111 0.02140 0.02251 Eigenvalues --- 0.02284 0.05138 0.09207 0.15906 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23590 0.36139 Eigenvalues --- 0.36256 0.36261 0.36602 0.39450 0.43585 Eigenvalues --- 0.44375 0.46966 0.50128 0.54133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.87969 0.13923 -0.05053 0.02898 0.00263 Iteration 1 RMS(Cart)= 0.00000660 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 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R2 2.59279 0.00000 0.00000 0.00000 0.00000 2.59278 R3 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R4 2.68584 0.00000 0.00000 0.00000 0.00000 2.68584 R5 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R6 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R7 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R8 2.59279 0.00000 0.00000 0.00000 0.00000 2.59278 R9 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R10 1.90363 0.00000 0.00000 0.00000 0.00000 1.90364 A1 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A2 2.29123 0.00000 0.00000 0.00000 0.00000 2.29123 A3 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A4 1.87475 0.00000 0.00000 0.00000 0.00000 1.87475 A5 2.19167 0.00000 0.00001 0.00000 0.00001 2.19168 A6 2.21677 0.00000 -0.00001 0.00000 -0.00001 2.21676 A7 1.87475 0.00000 0.00000 0.00000 0.00000 1.87475 A8 2.21677 0.00000 -0.00001 0.00000 -0.00001 2.21676 A9 2.19167 0.00000 0.00001 0.00000 0.00001 2.19168 A10 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A11 2.29123 0.00000 0.00000 0.00000 0.00000 2.29123 A12 2.11654 0.00000 0.00000 0.00000 0.00000 2.11654 A13 1.92445 0.00000 0.00000 0.00000 0.00000 1.92446 A14 2.17937 0.00000 0.00000 0.00000 0.00000 2.17936 A15 2.17937 0.00000 0.00000 0.00000 0.00000 2.17936 D1 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D2 -3.14159 0.00000 -0.00001 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 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D6 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D7 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 D18 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D19 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-5.998088D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 -DE/DX = 0.0 ! ! R2 R(1,5) 1.372 -DE/DX = 0.0 ! ! R3 R(1,7) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4213 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0808 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3868 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0808 -DE/DX = 0.0 ! ! R8 R(4,5) 1.372 -DE/DX = 0.0 ! ! R9 R(4,10) 1.08 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0074 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4532 -DE/DX = 0.0 ! ! A2 A(2,1,7) 131.2779 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.2689 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4152 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.5735 -DE/DX = 0.0 ! ! A6 A(3,2,8) 127.0113 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4152 -DE/DX = 0.0 ! ! A8 A(2,3,9) 127.0113 -DE/DX = 0.0 ! ! A9 A(4,3,9) 125.5735 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.4532 -DE/DX = 0.0 ! ! A11 A(3,4,10) 131.2779 -DE/DX = 0.0 ! ! A12 A(5,4,10) 121.2689 -DE/DX = 0.0 ! ! A13 A(1,5,4) 110.2631 -DE/DX = 0.0 ! ! A14 A(1,5,6) 124.8684 -DE/DX = 0.0 ! ! A15 A(4,5,6) 124.8684 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 179.9987 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -180.0006 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) -0.0009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9996 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9998 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9999 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0008 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -179.9988 -DE/DX = 0.0 ! ! D19 D(10,4,5,1) 180.0006 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335121 -1.125717 -0.000054 2 6 0 -0.988147 -0.710642 -0.000074 3 6 0 -0.988145 0.710645 0.000004 4 6 0 0.335125 1.125716 0.000075 5 7 0 1.119512 -0.000002 0.000050 6 1 0 2.126872 -0.000003 0.000106 7 1 0 0.772026 -2.113386 -0.000098 8 1 0 -1.851160 -1.361234 -0.000144 9 1 0 -1.851156 1.361239 0.000006 10 1 0 0.772032 2.113384 0.000145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386840 0.000000 3 C 2.263461 1.421286 0.000000 4 C 2.251432 2.263461 1.386840 0.000000 5 N 1.372043 2.224238 2.224238 1.372043 0.000000 6 H 2.116034 3.195051 3.195051 2.116034 1.007360 7 H 1.079989 2.250755 3.327664 3.268434 2.141761 8 H 2.198930 1.080769 2.244432 3.311308 3.267697 9 H 3.311308 2.244432 1.080769 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 2.510377 0.000000 8 H 4.204484 2.728889 0.000000 9 H 4.204484 4.353631 2.722473 0.000000 10 H 2.510377 4.226770 4.353631 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 0.335986 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1435518 8.9689781 4.5277118 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.60216 -11.24987 -11.24983 -11.20723 -11.20619 Alpha occ. eigenvalues -- -1.28657 -1.03625 -0.97154 -0.78950 -0.76273 Alpha occ. eigenvalues -- -0.73189 -0.58771 -0.58038 -0.56205 -0.54179 Alpha occ. eigenvalues -- -0.52451 -0.34239 -0.29205 Alpha virt. eigenvalues -- 0.14924 0.18498 0.19152 0.19272 0.21535 Alpha virt. eigenvalues -- 0.22306 0.23969 0.38246 0.38946 0.41077 Alpha virt. eigenvalues -- 0.45314 0.46796 0.55585 0.59663 0.59772 Alpha virt. eigenvalues -- 0.61254 0.61617 0.63728 0.66929 0.67890 Alpha virt. eigenvalues -- 0.68359 0.77188 0.79957 0.81779 0.84962 Alpha virt. eigenvalues -- 0.85903 0.89405 0.89750 0.94481 0.98384 Alpha virt. eigenvalues -- 1.01461 1.02208 1.05886 1.16256 1.17073 Alpha virt. eigenvalues -- 1.19609 1.24815 1.33581 1.37149 1.37501 Alpha virt. eigenvalues -- 1.42403 1.43500 1.56571 1.72353 1.75265 Alpha virt. eigenvalues -- 1.80941 1.82310 1.83544 1.84341 1.89412 Alpha virt. eigenvalues -- 1.94630 1.95219 1.98935 2.05883 2.09291 Alpha virt. eigenvalues -- 2.10915 2.12309 2.17851 2.23436 2.26378 Alpha virt. eigenvalues -- 2.28812 2.29142 2.40986 2.43540 2.58603 Alpha virt. eigenvalues -- 2.60148 2.68679 2.77039 2.78475 2.84838 Alpha virt. eigenvalues -- 2.85759 2.86515 2.91805 2.94712 2.98005 Alpha virt. eigenvalues -- 3.00671 3.01745 3.02167 3.03109 3.14436 Alpha virt. eigenvalues -- 3.17322 3.24838 3.30576 3.39645 3.58742 Alpha virt. eigenvalues -- 3.69666 3.78665 3.83923 3.87188 3.95751 Alpha virt. eigenvalues -- 4.18776 4.25344 4.43466 4.48515 4.68550 Alpha virt. eigenvalues -- 5.39497 5.60234 24.81454 25.05665 25.26734 Alpha virt. eigenvalues -- 25.34637 37.01018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.829976 0.599093 -0.126491 -0.153614 0.399303 -0.029080 2 C 0.599093 4.914168 0.520624 -0.126491 -0.086906 0.005580 3 C -0.126491 0.520624 4.914168 0.599093 -0.086906 0.005580 4 C -0.153614 -0.126491 0.599093 4.829976 0.399303 -0.029080 5 N 0.399303 -0.086906 -0.086906 0.399303 6.448542 0.384472 6 H -0.029080 0.005580 0.005580 -0.029080 0.384472 0.433582 7 H 0.426656 -0.029902 0.003362 0.004006 -0.030008 -0.002603 8 H -0.033150 0.432736 -0.035612 0.007581 0.002816 -0.000218 9 H 0.007581 -0.035612 0.432736 -0.033150 0.002816 -0.000218 10 H 0.004006 0.003362 -0.029902 0.426656 -0.030008 -0.002603 7 8 9 10 1 C 0.426656 -0.033150 0.007581 0.004006 2 C -0.029902 0.432736 -0.035612 0.003362 3 C 0.003362 -0.035612 0.432736 -0.029902 4 C 0.004006 0.007581 -0.033150 0.426656 5 N -0.030008 0.002816 0.002816 -0.030008 6 H -0.002603 -0.000218 -0.000218 -0.002603 7 H 0.520276 -0.000732 -0.000126 -0.000156 8 H -0.000732 0.533110 -0.002527 -0.000126 9 H -0.000126 -0.002527 0.533110 -0.000732 10 H -0.000156 -0.000126 -0.000732 0.520276 Mulliken charges: 1 1 C 0.075720 2 C -0.196651 3 C -0.196651 4 C 0.075720 5 N -0.403424 6 H 0.234587 7 H 0.109228 8 H 0.096121 9 H 0.096121 10 H 0.109228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184948 2 C -0.100530 3 C -0.100530 4 C 0.184948 5 N -0.168837 Electronic spatial extent (au): = 306.7276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9742 Y= 0.0000 Z= 0.0001 Tot= 1.9742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4915 YY= -26.4605 ZZ= -34.4861 XY= 0.0000 XZ= 0.0005 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6545 YY= 1.6855 ZZ= -6.3400 XY= 0.0000 XZ= 0.0005 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6520 YYY= 0.0000 ZZZ= 0.0003 XYY= 3.2830 XXY= 0.0000 XXZ= 0.0005 XZZ= 2.5193 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.9956 YYYY= -172.9184 ZZZZ= -38.8276 XXXY= 0.0000 XXXZ= -0.0006 YYYX= 0.0000 YYYZ= -0.0022 ZZZX= -0.0033 ZZZY= -0.0053 XXYY= -54.7256 XXZZ= -41.3767 YYZZ= -44.3513 XXYZ= -0.0008 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 1.606318074887D+02 E-N=-8.084872353159D+02 KE= 2.085569050832D+02 1\1\GINC-CX1-15-36-2\FOpt\RMP2-FC\6-311G(d,p)\C4H5N1\SCAN-USER-1\24-Ja n-2014\0\\# opt=tight mp2/6-311g(d,p) geom=connectivity\\Title Card Re quired\\0,1\C,0.3351214384,-1.1257166211,-0.0000539222\C,-0.9881467457 ,-0.710641738,-0.0000744302\C,-0.9881446897,0.7106445328,0.0000039321\ C,0.3351246938,1.125715588,0.0000750737\N,1.1195116527,-0.0000016543,0 .000050037\H,2.1268719013,-0.0000031104,0.0001062579\H,0.7720259226,-2 .1133859013,-0.0000975312\H,-1.8511600704,-1.3612340395,-0.0001440584\ H,-1.851156135,1.3612393312,0.000006051\H,0.772032032,2.1133836037,0.0 001445904\\Version=ES64L-G09RevD.01\State=1-A\HF=-208.8580067\MP2=-209 .593746\RMSD=9.591e-09\RMSF=1.076e-06\Dipole=0.8013269,-0.0000012,0.00 00381\PG=C01 [X(C4H5N1)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 6 minutes 37.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:24:11 2014.