Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200411/Gau-4531.inp" -scrdir="/scratch/webmo-13362/200411/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 11-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- 4-aminophenol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 6 D10 0 H 13 B13 2 A12 1 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.34425 B2 1.34425 B3 1.34173 B4 1.34335 B5 1.34182 B6 1.10384 B7 1.37768 B8 1.01948 B9 1.01946 B10 1.10384 B11 1.10359 B12 1.36024 B13 0.97119 B14 1.10359 A1 117.52226 A2 121.37246 A3 120.7951 A4 121.36434 A5 119.41504 A6 120.91247 A7 114.57915 A8 114.54716 A9 119.77627 A10 119.36309 A11 121.50396 A12 107.62999 A13 119.18571 D1 0.00899 D2 -0.13362 D3 0.00945 D4 -179.93136 D5 -179.83562 D6 155.22572 D7 23.78531 D8 -179.81403 D9 179.91751 D10 -179.99051 D11 179.50656 D12 -179.95997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3443 estimate D2E/DX2 ! ! R2 R(1,6) 1.3418 estimate D2E/DX2 ! ! R3 R(1,15) 1.1036 estimate D2E/DX2 ! ! R4 R(2,3) 1.3442 estimate D2E/DX2 ! ! R5 R(2,13) 1.3602 estimate D2E/DX2 ! ! R6 R(3,4) 1.3417 estimate D2E/DX2 ! ! R7 R(3,12) 1.1036 estimate D2E/DX2 ! ! R8 R(4,5) 1.3434 estimate D2E/DX2 ! ! R9 R(4,11) 1.1038 estimate D2E/DX2 ! ! R10 R(5,6) 1.3434 estimate D2E/DX2 ! ! R11 R(5,8) 1.3777 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.0195 estimate D2E/DX2 ! ! R14 R(8,10) 1.0195 estimate D2E/DX2 ! ! R15 R(13,14) 0.9712 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.3643 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.1857 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.4499 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.5223 estimate D2E/DX2 ! ! A5 A(1,2,13) 121.504 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.9738 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.3725 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.2644 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.3631 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7951 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.4286 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.7763 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.1479 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.9386 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.9125 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7976 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.415 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.7874 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.5792 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.5472 estimate D2E/DX2 ! ! A21 A(9,8,10) 112.0039 estimate D2E/DX2 ! ! A22 A(2,13,14) 107.63 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0094 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9905 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -179.96 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 0.0401 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0963 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.9314 estimate D2E/DX2 ! ! D7 D(15,1,6,5) -179.9343 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.038 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.009 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9579 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.9911 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -0.0421 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 179.5066 estimate D2E/DX2 ! ! D14 D(3,2,13,14) -0.4934 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1336 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.9133 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.9175 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.0355 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.2331 estimate D2E/DX2 ! ! D20 D(3,4,5,8) 179.8538 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.814 estimate D2E/DX2 ! ! D22 D(11,4,5,8) -0.1933 estimate D2E/DX2 ! ! D23 D(4,5,6,1) -0.2148 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 179.813 estimate D2E/DX2 ! ! D25 D(8,5,6,1) -179.8356 estimate D2E/DX2 ! ! D26 D(8,5,6,7) 0.1922 estimate D2E/DX2 ! ! D27 D(4,5,8,9) -24.3845 estimate D2E/DX2 ! ! D28 D(4,5,8,10) -155.8249 estimate D2E/DX2 ! ! D29 D(6,5,8,9) 155.2257 estimate D2E/DX2 ! ! D30 D(6,5,8,10) 23.7853 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.344254 3 6 0 1.192120 0.000000 1.965421 4 6 0 2.340933 0.000180 1.272268 5 6 0 2.333663 -0.002325 -0.071063 6 6 0 1.145747 -0.000189 -0.698388 7 1 0 1.108200 0.000969 -1.801587 8 7 0 3.511463 0.000867 -0.785745 9 1 0 4.310561 0.387616 -0.284537 10 1 0 3.433231 0.378593 -1.729405 11 1 0 3.301983 0.001628 1.815253 12 1 0 1.225671 0.000707 3.068497 13 8 0 -1.159745 -0.000001 2.055057 14 1 0 -0.926884 -0.007972 2.997887 15 1 0 -0.963484 0.000673 -0.538158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344254 0.000000 3 C 2.298702 1.344246 0.000000 4 C 2.664326 2.342040 1.341728 0.000000 5 C 2.334746 2.729306 2.334608 1.343353 0.000000 6 C 1.341821 2.342034 2.664213 2.304768 1.343386 7 H 2.115142 3.335330 3.767943 3.311830 2.120491 8 N 3.598300 4.106978 3.598370 2.367606 1.377677 9 H 4.337297 4.624299 3.864871 2.540311 2.026265 10 H 3.862803 4.623612 4.337932 3.216575 2.025894 11 H 3.768055 3.335407 2.115202 1.103835 2.120342 12 H 3.304231 2.115487 1.103586 2.114296 3.329338 13 O 2.359718 1.360239 2.353573 3.587131 4.089535 14 H 3.137914 1.895700 2.357165 3.695464 4.477684 15 H 1.103593 2.114658 3.303716 3.767867 3.330070 6 7 8 9 10 6 C 0.000000 7 H 1.103838 0.000000 8 N 2.367328 2.609139 0.000000 9 H 3.215231 3.564555 1.019481 0.000000 10 H 2.537529 2.356603 1.019457 1.690395 0.000000 11 H 3.311760 4.230156 2.609420 2.361214 3.567062 12 H 3.767734 4.871501 4.481074 4.572645 5.294902 13 O 3.591206 4.474068 5.467206 5.962231 5.963298 14 H 4.237725 5.213118 5.832227 6.193676 6.442618 15 H 2.115309 2.426547 4.481791 5.294299 4.570886 11 12 13 14 15 11 H 0.000000 12 H 2.425220 0.000000 13 O 4.468169 2.591770 0.000000 14 H 4.391131 2.153730 0.971193 0.000000 15 H 4.871628 4.219048 2.600632 3.536245 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.654190 1.181751 -0.003090 2 6 0 -1.377723 0.048860 0.005694 3 6 0 -0.707482 -1.116332 -0.004425 4 6 0 0.633688 -1.150550 -0.022437 5 6 0 1.350564 -0.014521 -0.033632 6 6 0 0.687209 1.153596 -0.021468 7 1 0 1.249372 2.103544 -0.027072 8 7 0 2.727789 -0.046201 -0.049117 9 1 0 3.136640 -0.899087 0.331368 10 1 0 3.174895 0.790856 0.323338 11 1 0 1.151311 -2.125475 -0.028870 12 1 0 -1.272921 -2.064028 0.003091 13 8 0 -2.737603 0.074087 0.024130 14 1 0 -3.048953 -0.845835 0.019550 15 1 0 -1.176433 2.153916 0.005525 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0090372 1.5504384 1.2340826 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.6903493028 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 2.94D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.564316734 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.9997 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5077712890D-01 E2= -0.1485924532D+00 alpha-beta T2 = 0.2613779002D+00 E2= -0.7982689617D+00 beta-beta T2 = 0.5077712890D-01 E2= -0.1485924532D+00 ANorm= 0.1167446854D+01 E2 = -0.1095453868D+01 EUMP2 = -0.36165977060179D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.40D-03 Max=8.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.32D-04 Max=6.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.03D-05 Max=8.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-05 Max=3.07D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.57D-06 Max=8.39D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-06 Max=2.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.48D-07 Max=7.64D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-07 Max=1.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.95D-08 Max=4.15D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.29D-09 Max=6.32D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.75D-10 Max=2.07D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.26D-10 Max=6.82D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.14D-10 Max=2.31D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.53D-11 Max=2.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58052 -15.55848 -11.27073 -11.25106 -11.22131 Alpha occ. eigenvalues -- -11.21695 -11.21678 -11.21525 -1.39205 -1.23032 Alpha occ. eigenvalues -- -1.14373 -1.02806 -0.98788 -0.85299 -0.81605 Alpha occ. eigenvalues -- -0.73215 -0.70473 -0.67674 -0.62213 -0.59983 Alpha occ. eigenvalues -- -0.58700 -0.58445 -0.56487 -0.53826 -0.52442 Alpha occ. eigenvalues -- -0.48118 -0.43280 -0.34729 -0.27896 Alpha virt. eigenvalues -- 0.15271 0.19268 0.22205 0.22700 0.25283 Alpha virt. eigenvalues -- 0.27045 0.31917 0.32594 0.35831 0.41572 Alpha virt. eigenvalues -- 0.44954 0.48008 0.54824 0.55548 0.56306 Alpha virt. eigenvalues -- 0.56462 0.71999 0.72533 0.74371 0.74583 Alpha virt. eigenvalues -- 0.81346 0.82382 0.83086 0.83397 0.84386 Alpha virt. eigenvalues -- 0.87340 0.90382 0.91226 0.93269 0.93647 Alpha virt. eigenvalues -- 0.97892 1.01462 1.03478 1.06209 1.09374 Alpha virt. eigenvalues -- 1.09484 1.10917 1.15824 1.18572 1.19341 Alpha virt. eigenvalues -- 1.19722 1.22954 1.24554 1.25658 1.27922 Alpha virt. eigenvalues -- 1.29382 1.34413 1.35925 1.46694 1.48968 Alpha virt. eigenvalues -- 1.49256 1.51097 1.51859 1.59622 1.60609 Alpha virt. eigenvalues -- 1.66248 1.73935 1.74932 1.77143 1.81138 Alpha virt. eigenvalues -- 1.82055 1.97530 2.04135 2.09382 2.12129 Alpha virt. eigenvalues -- 2.15546 2.17713 2.23725 2.24244 2.29415 Alpha virt. eigenvalues -- 2.33645 2.34394 2.36505 2.45079 2.48724 Alpha virt. eigenvalues -- 2.48946 2.54925 2.55590 2.64948 2.67884 Alpha virt. eigenvalues -- 2.70251 2.75746 2.81687 2.82223 2.84931 Alpha virt. eigenvalues -- 2.92526 2.96959 2.97275 3.06190 3.13106 Alpha virt. eigenvalues -- 3.17202 3.29332 3.30229 3.35735 3.36398 Alpha virt. eigenvalues -- 3.61617 3.97373 4.28406 4.40104 4.56174 Alpha virt. eigenvalues -- 4.57376 4.68017 4.77894 4.90519 5.25976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911758 0.603490 -0.061416 -0.047738 -0.036419 0.551734 2 C 0.603490 4.372135 0.565306 -0.037360 -0.031326 -0.041581 3 C -0.061416 0.565306 5.056456 0.505088 -0.033382 -0.051197 4 C -0.047738 -0.037360 0.505088 4.977969 0.598316 -0.044943 5 C -0.036419 -0.031326 -0.033382 0.598316 4.437636 0.591954 6 C 0.551734 -0.041581 -0.051197 -0.044943 0.591954 4.952690 7 H -0.023958 0.001826 0.000306 0.003601 -0.035280 0.374207 8 N 0.003594 0.000588 0.004152 -0.071822 0.286088 -0.071052 9 H -0.000109 -0.000007 0.000129 -0.005163 -0.032371 0.004233 10 H 0.000121 -0.000006 -0.000117 0.004226 -0.032409 -0.004992 11 H 0.000460 0.000924 -0.021324 0.370139 -0.032481 0.003358 12 H 0.003443 -0.037793 0.369700 -0.019450 0.001284 0.000633 13 O -0.042061 0.252787 -0.062890 0.005736 0.000036 0.002813 14 H 0.003976 -0.037509 0.003050 0.000954 -0.000030 -0.000149 15 H 0.370960 -0.027147 0.004831 0.000096 0.002027 -0.030318 7 8 9 10 11 12 1 C -0.023958 0.003594 -0.000109 0.000121 0.000460 0.003443 2 C 0.001826 0.000588 -0.000007 -0.000006 0.000924 -0.037793 3 C 0.000306 0.004152 0.000129 -0.000117 -0.021324 0.369700 4 C 0.003601 -0.071822 -0.005163 0.004226 0.370139 -0.019450 5 C -0.035280 0.286088 -0.032371 -0.032409 -0.032481 0.001284 6 C 0.374207 -0.071052 0.004233 -0.004992 0.003358 0.000633 7 H 0.485582 -0.003780 -0.000059 0.003572 -0.000158 0.000014 8 N -0.003780 7.102423 0.333854 0.333883 -0.003713 -0.000109 9 H -0.000059 0.333854 0.362632 -0.022178 0.003563 -0.000009 10 H 0.003572 0.333883 -0.022178 0.361639 -0.000056 0.000003 11 H -0.000158 -0.003713 0.003563 -0.000056 0.486704 -0.003022 12 H 0.000014 -0.000109 -0.000009 0.000003 -0.003022 0.499261 13 O -0.000046 0.000000 0.000000 0.000000 -0.000050 -0.003933 14 H 0.000004 0.000000 0.000000 0.000000 -0.000016 0.005807 15 H -0.003413 -0.000095 0.000003 -0.000009 0.000014 -0.000149 13 14 15 1 C -0.042061 0.003976 0.370960 2 C 0.252787 -0.037509 -0.027147 3 C -0.062890 0.003050 0.004831 4 C 0.005736 0.000954 0.000096 5 C 0.000036 -0.000030 0.002027 6 C 0.002813 -0.000149 -0.030318 7 H -0.000046 0.000004 -0.003413 8 N 0.000000 0.000000 -0.000095 9 H 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 -0.000009 11 H -0.000050 -0.000016 0.000014 12 H -0.003933 0.005807 -0.000149 13 O 8.358263 0.267445 -0.000811 14 H 0.267445 0.304852 -0.000159 15 H -0.000811 -0.000159 0.472478 Mulliken charges: 1 1 C -0.237834 2 C 0.415673 3 C -0.278691 4 C -0.239650 5 C 0.316358 6 C -0.237390 7 H 0.197582 8 N -0.914010 9 H 0.355481 10 H 0.356322 11 H 0.195658 12 H 0.184321 13 O -0.777290 14 H 0.451776 15 H 0.211692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026142 2 C 0.415673 3 C -0.094370 4 C -0.043991 5 C 0.316358 6 C -0.039808 8 N -0.202207 13 O -0.325513 Electronic spatial extent (au): = 928.9255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2928 Y= -1.4481 Z= 1.2476 Tot= 2.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7567 YY= -39.5768 ZZ= -50.8673 XY= 5.3591 XZ= 4.4115 YZ= -0.1222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6435 YY= 4.8235 ZZ= -6.4670 XY= 5.3591 XZ= 4.4115 YZ= -0.1222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8082 YYY= -0.8964 ZZZ= 1.3417 XYY= -0.6904 XXY= -17.5014 XXZ= 14.5604 XZZ= -3.5122 YZZ= -0.1777 YYZ= 0.9921 XYZ= -0.1731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.6168 YYYY= -263.6022 ZZZZ= -51.6829 XXXY= 59.0188 XXXZ= 49.4597 YYYX= 3.6020 YYYZ= -0.1985 ZZZX= 3.6963 ZZZY= -0.1055 XXYY= -144.2607 XXZZ= -157.9452 YYZZ= -62.6110 XXYZ= -1.2137 YYXZ= 3.0599 ZZXY= 0.7804 N-N= 3.536903493028D+02 E-N=-1.551869402689D+03 KE= 3.606740223665D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.070398732 -0.000871489 -0.036249496 2 6 -0.025463360 -0.000357555 0.026088363 3 6 0.004824474 -0.000901561 0.068136059 4 6 0.057306627 -0.001052611 0.038870391 5 6 0.038111753 0.007632983 -0.022167598 6 6 -0.008783054 -0.001109098 -0.065192371 7 1 0.000105102 0.000059326 0.009255295 8 7 0.026327923 -0.002930612 -0.015756411 9 1 -0.004386853 -0.000535451 -0.004768541 10 1 0.002150034 -0.000412393 0.006110591 11 1 -0.007716267 0.000052077 -0.004591402 12 1 0.000765588 0.000129364 -0.007525308 13 8 -0.019659729 0.000191906 0.000969763 14 1 -0.000966981 -0.000004173 0.000776132 15 1 0.007783476 0.000109286 0.006044532 ------------------------------------------------------------------- Cartesian Forces: Max 0.070398732 RMS 0.023634834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067670440 RMS 0.019375275 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01987 0.02218 0.02566 0.02715 0.02830 Eigenvalues --- 0.02840 0.02840 0.02845 0.02846 0.02850 Eigenvalues --- 0.02851 0.04637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22964 0.24000 0.24999 0.25000 0.33261 Eigenvalues --- 0.33262 0.33288 0.33289 0.44421 0.44425 Eigenvalues --- 0.49529 0.49870 0.50474 0.52899 0.53134 Eigenvalues --- 0.56330 0.56361 0.56552 0.56809 RFO step: Lambda=-4.29847326D-02 EMin= 1.98707605D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06137132 RMS(Int)= 0.00046162 Iteration 2 RMS(Cart)= 0.00064048 RMS(Int)= 0.00004023 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54027 0.05713 0.00000 0.09380 0.09375 2.63402 R2 2.53567 0.05887 0.00000 0.09617 0.09615 2.63182 R3 2.08549 -0.00974 0.00000 -0.02592 -0.02592 2.05957 R4 2.54026 0.06335 0.00000 0.10427 0.10423 2.64449 R5 2.57048 0.01850 0.00000 0.03234 0.03234 2.60282 R6 2.53550 0.05949 0.00000 0.09752 0.09753 2.63303 R7 2.08548 -0.00750 0.00000 -0.01995 -0.01995 2.06553 R8 2.53857 0.06558 0.00000 0.10848 0.10853 2.64710 R9 2.08595 -0.00898 0.00000 -0.02390 -0.02390 2.06205 R10 2.53863 0.06767 0.00000 0.11173 0.11177 2.65040 R11 2.60343 0.02806 0.00000 0.05214 0.05214 2.65557 R12 2.08595 -0.00925 0.00000 -0.02464 -0.02464 2.06131 R13 1.92654 -0.00599 0.00000 -0.01229 -0.01229 1.91425 R14 1.92649 -0.00597 0.00000 -0.01226 -0.01226 1.91423 R15 1.83529 0.00052 0.00000 0.00091 0.00091 1.83620 A1 2.11821 -0.00362 0.00000 -0.01516 -0.01521 2.10299 A2 2.08018 0.00027 0.00000 -0.00003 0.00000 2.08018 A3 2.08479 0.00335 0.00000 0.01519 0.01522 2.10001 A4 2.05115 0.00584 0.00000 0.01831 0.01823 2.06938 A5 2.12064 -0.01589 0.00000 -0.05343 -0.05339 2.06725 A6 2.11139 0.01005 0.00000 0.03512 0.03516 2.14655 A7 2.11835 -0.00216 0.00000 -0.00835 -0.00835 2.10999 A8 2.08156 0.00212 0.00000 0.00928 0.00928 2.09084 A9 2.08328 0.00004 0.00000 -0.00093 -0.00093 2.08235 A10 2.10827 -0.00018 0.00000 0.00116 0.00125 2.10952 A11 2.08442 0.00030 0.00000 0.00045 0.00041 2.08483 A12 2.09049 -0.00012 0.00000 -0.00162 -0.00166 2.08883 A13 2.06207 -0.00244 0.00000 -0.00626 -0.00626 2.05581 A14 2.11078 0.00106 0.00000 0.00263 0.00247 2.11325 A15 2.11032 0.00139 0.00000 0.00379 0.00362 2.11394 A16 2.10832 0.00256 0.00000 0.01031 0.01035 2.11867 A17 2.08419 -0.00150 0.00000 -0.00624 -0.00626 2.07793 A18 2.09068 -0.00106 0.00000 -0.00408 -0.00410 2.08658 A19 1.99978 0.00087 0.00000 0.00110 0.00107 2.00085 A20 1.99923 0.00073 0.00000 0.00043 0.00040 1.99963 A21 1.95484 -0.00251 0.00000 -0.01705 -0.01709 1.93774 A22 1.87850 0.00206 0.00000 0.01017 0.01017 1.88867 D1 0.00016 -0.00012 0.00000 -0.00175 -0.00175 -0.00159 D2 -3.14143 -0.00012 0.00000 -0.00160 -0.00160 3.14015 D3 -3.14089 -0.00011 0.00000 -0.00166 -0.00166 3.14063 D4 0.00070 -0.00010 0.00000 -0.00151 -0.00151 -0.00082 D5 0.00168 -0.00006 0.00000 -0.00102 -0.00103 0.00066 D6 -3.14039 -0.00034 0.00000 -0.00487 -0.00487 3.13792 D7 -3.14045 -0.00007 0.00000 -0.00111 -0.00112 -3.14157 D8 0.00066 -0.00035 0.00000 -0.00496 -0.00496 -0.00430 D9 0.00016 0.00011 0.00000 0.00169 0.00169 0.00185 D10 3.14086 0.00010 0.00000 0.00154 0.00155 -3.14077 D11 -3.14144 0.00011 0.00000 0.00154 0.00154 -3.13990 D12 -0.00074 0.00010 0.00000 0.00140 0.00140 0.00066 D13 3.13298 0.00000 0.00000 -0.00011 -0.00011 3.13287 D14 -0.00861 0.00000 0.00000 0.00004 0.00004 -0.00857 D15 -0.00233 0.00007 0.00000 0.00114 0.00115 -0.00118 D16 3.14008 0.00034 0.00000 0.00492 0.00493 -3.13818 D17 3.14015 0.00008 0.00000 0.00128 0.00129 3.14144 D18 -0.00062 0.00036 0.00000 0.00506 0.00506 0.00444 D19 0.00407 -0.00025 0.00000 -0.00390 -0.00386 0.00021 D20 3.13904 0.00161 0.00000 0.02307 0.02304 -3.12110 D21 -3.13835 -0.00052 0.00000 -0.00768 -0.00764 3.13719 D22 -0.00337 0.00133 0.00000 0.01928 0.01926 0.01588 D23 -0.00375 0.00024 0.00000 0.00382 0.00380 0.00005 D24 3.13833 0.00052 0.00000 0.00769 0.00766 -3.13719 D25 -3.13872 -0.00161 0.00000 -0.02313 -0.02311 3.12135 D26 0.00335 -0.00133 0.00000 -0.01927 -0.01924 -0.01589 D27 -0.42559 -0.00200 0.00000 -0.02551 -0.02554 -0.45113 D28 -2.71966 0.00014 0.00000 -0.00156 -0.00162 -2.72128 D29 2.70920 -0.00010 0.00000 0.00216 0.00222 2.71142 D30 0.41513 0.00204 0.00000 0.02611 0.02614 0.44127 Item Value Threshold Converged? Maximum Force 0.067670 0.000450 NO RMS Force 0.019375 0.000300 NO Maximum Displacement 0.226721 0.001800 NO RMS Displacement 0.061209 0.001200 NO Predicted change in Energy=-2.317004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056448 0.000186 -0.010413 2 6 0 -0.034235 -0.002585 1.383270 3 6 0 1.205306 0.000409 2.032778 4 6 0 2.393911 0.008253 1.305760 5 6 0 2.379586 0.011931 -0.094946 6 6 0 1.132205 0.007716 -0.736129 7 1 0 1.087513 0.006243 -1.826013 8 7 0 3.575495 -0.004820 -0.832711 9 1 0 4.376089 0.383030 -0.348202 10 1 0 3.498305 0.374645 -1.768741 11 1 0 3.347407 0.007197 1.836359 12 1 0 1.246175 -0.002457 3.125039 13 8 0 -1.234692 -0.008329 2.058528 14 1 0 -1.046860 -0.017651 3.011829 15 1 0 -1.016299 -0.003022 -0.526655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393863 0.000000 3 C 2.401385 1.399403 0.000000 4 C 2.781481 2.429407 1.393341 0.000000 5 C 2.437529 2.830525 2.430283 1.400784 0.000000 6 C 1.392701 2.419203 2.769881 2.400252 1.402531 7 H 2.145947 3.399691 3.860592 3.393328 2.160110 8 N 3.723870 4.235650 3.718716 2.443229 1.405267 9 H 4.461845 4.753700 3.983633 2.608655 2.046431 10 H 3.983492 4.749349 4.455271 3.287322 2.045649 11 H 3.872576 3.411874 2.151098 1.091188 2.160241 12 H 3.395275 2.161760 1.093030 2.151090 3.413669 13 O 2.380934 1.377354 2.440149 3.705900 4.207240 14 H 3.180437 1.917769 2.455833 3.840604 4.625306 15 H 1.089876 2.147619 3.389135 3.871356 3.423249 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 N 2.445230 2.678959 0.000000 9 H 3.288485 3.625000 1.012979 0.000000 10 H 2.607557 2.439450 1.012968 1.669881 0.000000 11 H 3.394821 4.303497 2.678825 2.443716 3.626918 12 H 3.862863 4.953601 4.592332 4.691308 5.400312 13 O 3.662317 4.525761 5.612234 6.117711 6.098846 14 H 4.335453 5.287800 6.012221 6.392083 6.608045 15 H 2.158718 2.472740 4.601982 5.409134 4.697559 11 12 13 14 15 11 H 0.000000 12 H 2.464947 0.000000 13 O 4.587508 2.700404 0.000000 14 H 4.548837 2.295878 0.971674 0.000000 15 H 4.962446 4.295772 2.594397 3.538646 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.703655 1.215587 -0.002787 2 6 0 -1.425618 0.023291 0.004595 3 6 0 -0.720976 -1.185736 -0.003296 4 6 0 0.672215 -1.201735 -0.015999 5 6 0 1.404606 -0.007685 -0.022628 6 6 0 0.688881 1.198459 -0.015794 7 1 0 1.230277 2.145378 -0.024860 8 7 0 2.809331 -0.018454 -0.060095 9 1 0 3.235585 -0.854560 0.321169 10 1 0 3.247046 0.815264 0.313302 11 1 0 1.197735 -2.157996 -0.025197 12 1 0 -1.266937 -2.132635 0.001497 13 8 0 -2.801306 0.089432 0.019160 14 1 0 -3.149037 -0.817879 0.014590 15 1 0 -1.242250 2.163066 0.002335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5998346 1.4652512 1.1627531 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7448846045 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.18D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000269 0.000020 -0.003503 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.578918192 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5231427901D-01 E2= -0.1485921767D+00 alpha-beta T2 = 0.2713466541D+00 E2= -0.8045427330D+00 beta-beta T2 = 0.5231427901D-01 E2= -0.1485921767D+00 ANorm= 0.1173019698D+01 E2 = -0.1101727086D+01 EUMP2 = -0.36168064527815D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-03 Max=1.53D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.57D-04 Max=7.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.40D-05 Max=8.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-05 Max=3.36D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.03D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.27D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.55D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.21D-08 Max=6.00D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.71D-09 Max=9.61D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-09 Max=3.53D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.73D-10 Max=9.70D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-10 Max=2.85D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.56D-11 Max=5.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.004941129 -0.000448370 -0.003436314 2 6 0.006924810 -0.000270549 0.002139232 3 6 -0.003212609 -0.000450887 0.004822869 4 6 0.003090567 -0.000876622 -0.000214795 5 6 -0.000502068 0.005946803 0.000719531 6 6 0.000125196 -0.000896568 -0.002739016 7 1 0.000202063 0.000139775 0.001264571 8 7 0.000158690 -0.006570257 -0.000317511 9 1 -0.000744006 0.001510233 0.000524303 10 1 -0.000770549 0.001521730 0.000375518 11 1 -0.001499669 0.000119474 -0.000637139 12 1 0.000173692 0.000087550 -0.001989238 13 8 -0.001184837 0.000130780 -0.002871565 14 1 0.000557136 -0.000016940 0.000965839 15 1 0.001622713 0.000073846 0.001393716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006924810 RMS 0.002361271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962305 RMS 0.001172737 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.32D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3827D-01 Trust test= 9.01D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01987 0.02218 0.02565 0.02717 0.02829 Eigenvalues --- 0.02840 0.02840 0.02845 0.02846 0.02850 Eigenvalues --- 0.02851 0.04716 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.22010 Eigenvalues --- 0.22932 0.23849 0.24962 0.25000 0.33130 Eigenvalues --- 0.33262 0.33275 0.33289 0.44423 0.44445 Eigenvalues --- 0.49726 0.50335 0.50795 0.52945 0.53117 Eigenvalues --- 0.56162 0.56534 0.56673 0.61040 RFO step: Lambda=-6.94586933D-04 EMin= 1.98707712D-02 Quartic linear search produced a step of 0.01916. Iteration 1 RMS(Cart)= 0.01038037 RMS(Int)= 0.00025769 Iteration 2 RMS(Cart)= 0.00020591 RMS(Int)= 0.00018924 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 0.00169 0.00180 0.00222 0.00398 2.63800 R2 2.63182 -0.00039 0.00184 -0.00152 0.00032 2.63215 R3 2.05957 -0.00209 -0.00050 -0.00617 -0.00667 2.05290 R4 2.64449 -0.00180 0.00200 -0.00422 -0.00226 2.64223 R5 2.60282 -0.00039 0.00062 -0.00103 -0.00041 2.60241 R6 2.63303 0.00098 0.00187 0.00087 0.00274 2.63577 R7 2.06553 -0.00198 -0.00038 -0.00589 -0.00627 2.05925 R8 2.64710 0.00060 0.00208 0.00014 0.00225 2.64935 R9 2.06205 -0.00162 -0.00046 -0.00476 -0.00522 2.05683 R10 2.65040 0.00039 0.00214 -0.00025 0.00193 2.65233 R11 2.65557 -0.00142 0.00100 -0.00336 -0.00236 2.65320 R12 2.06131 -0.00127 -0.00047 -0.00369 -0.00416 2.05715 R13 1.91425 0.00024 -0.00024 0.00066 0.00042 1.91467 R14 1.91423 0.00028 -0.00023 0.00075 0.00051 1.91475 R15 1.83620 0.00106 0.00002 0.00201 0.00203 1.83823 A1 2.10299 -0.00151 -0.00029 -0.00629 -0.00657 2.09642 A2 2.08018 0.00028 0.00000 0.00020 0.00019 2.08037 A3 2.10001 0.00123 0.00029 0.00609 0.00638 2.10639 A4 2.06938 0.00346 0.00035 0.01430 0.01462 2.08401 A5 2.06725 -0.00396 -0.00102 -0.01589 -0.01690 2.05035 A6 2.14655 0.00050 0.00067 0.00159 0.00228 2.14883 A7 2.10999 -0.00231 -0.00016 -0.01020 -0.01036 2.09964 A8 2.09084 0.00141 0.00018 0.00670 0.00687 2.09771 A9 2.08235 0.00090 -0.00002 0.00351 0.00348 2.08583 A10 2.10952 -0.00036 0.00002 -0.00113 -0.00102 2.10850 A11 2.08483 0.00000 0.00001 -0.00058 -0.00062 2.08421 A12 2.08883 0.00036 -0.00003 0.00169 0.00162 2.09045 A13 2.05581 0.00203 -0.00012 0.00869 0.00839 2.06420 A14 2.11325 -0.00077 0.00005 -0.00368 -0.00399 2.10926 A15 2.11394 -0.00129 0.00007 -0.00580 -0.00609 2.10786 A16 2.11867 -0.00131 0.00020 -0.00537 -0.00509 2.11358 A17 2.07793 0.00081 -0.00012 0.00366 0.00350 2.08143 A18 2.08658 0.00050 -0.00008 0.00170 0.00157 2.08816 A19 2.00085 -0.00181 0.00002 -0.02108 -0.02165 1.97920 A20 1.99963 -0.00172 0.00001 -0.02056 -0.02114 1.97849 A21 1.93774 0.00053 -0.00033 -0.01094 -0.01221 1.92553 A22 1.88867 -0.00066 0.00019 -0.00425 -0.00406 1.88461 D1 -0.00159 -0.00004 -0.00003 -0.00173 -0.00177 -0.00335 D2 3.14015 -0.00006 -0.00003 -0.00197 -0.00200 3.13816 D3 3.14063 -0.00005 -0.00003 -0.00215 -0.00219 3.13844 D4 -0.00082 -0.00006 -0.00003 -0.00239 -0.00242 -0.00324 D5 0.00066 -0.00006 -0.00002 -0.00295 -0.00297 -0.00232 D6 3.13792 -0.00018 -0.00009 -0.00671 -0.00681 3.13111 D7 -3.14157 -0.00006 -0.00002 -0.00252 -0.00254 3.13908 D8 -0.00430 -0.00017 -0.00010 -0.00628 -0.00638 -0.01068 D9 0.00185 0.00003 0.00003 0.00159 0.00162 0.00347 D10 -3.14077 0.00004 0.00003 0.00202 0.00206 -3.13871 D11 -3.13990 0.00005 0.00003 0.00184 0.00186 -3.13803 D12 0.00066 0.00006 0.00003 0.00227 0.00231 0.00297 D13 3.13287 0.00000 0.00000 -0.00016 -0.00016 3.13270 D14 -0.00857 -0.00002 0.00000 -0.00041 -0.00040 -0.00898 D15 -0.00118 0.00007 0.00002 0.00322 0.00326 0.00208 D16 -3.13818 0.00019 0.00009 0.00708 0.00718 -3.13100 D17 3.14144 0.00007 0.00002 0.00279 0.00282 -3.13893 D18 0.00444 0.00018 0.00010 0.00664 0.00674 0.01118 D19 0.00021 -0.00017 -0.00007 -0.00764 -0.00777 -0.00757 D20 -3.12110 0.00098 0.00044 0.03662 0.03713 -3.08397 D21 3.13719 -0.00028 -0.00015 -0.01151 -0.01171 3.12548 D22 0.01588 0.00087 0.00037 0.03275 0.03319 0.04908 D23 0.00005 0.00016 0.00007 0.00754 0.00765 0.00770 D24 -3.13719 0.00028 0.00015 0.01132 0.01150 -3.12569 D25 3.12135 -0.00098 -0.00044 -0.03671 -0.03719 3.08416 D26 -0.01589 -0.00087 -0.00037 -0.03294 -0.03335 -0.04923 D27 -0.45113 -0.00191 -0.00049 -0.05119 -0.05123 -0.50236 D28 -2.72128 0.00077 -0.00003 0.00592 0.00567 -2.71561 D29 2.71142 -0.00077 0.00004 -0.00563 -0.00536 2.70606 D30 0.44127 0.00192 0.00050 0.05149 0.05153 0.49281 Item Value Threshold Converged? Maximum Force 0.003962 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.040199 0.001800 NO RMS Displacement 0.010481 0.001200 NO Predicted change in Energy=-3.415749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056347 0.001869 -0.013324 2 6 0 -0.023658 -0.003000 1.382253 3 6 0 1.210139 0.002539 2.040052 4 6 0 2.397597 0.017020 1.308496 5 6 0 2.377271 0.028754 -0.093283 6 6 0 1.131748 0.016194 -0.740181 7 1 0 1.090064 0.009878 -1.827962 8 7 0 3.570507 -0.026093 -0.831144 9 1 0 4.362653 0.378365 -0.345865 10 1 0 3.487071 0.370104 -1.759973 11 1 0 3.350079 0.011126 1.835198 12 1 0 1.250606 -0.003877 3.128990 13 8 0 -1.230217 -0.013072 2.046046 14 1 0 -1.047277 -0.023611 3.001379 15 1 0 -1.016780 -0.005451 -0.520929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395969 0.000000 3 C 2.412538 1.398208 0.000000 4 C 2.787342 2.422461 1.394790 0.000000 5 C 2.435079 2.818275 2.431872 1.401975 0.000000 6 C 1.392873 2.416621 2.781371 2.408204 1.403553 7 H 2.146446 3.397944 3.869884 3.398096 2.160178 8 N 3.718021 4.221100 3.716978 2.440417 1.404015 9 H 4.447459 4.729858 3.971421 2.594018 2.031691 10 H 3.967642 4.726310 4.445190 3.275229 2.031264 11 H 3.875675 3.404035 2.149739 1.088426 2.160024 12 H 3.403278 2.162138 1.089709 2.151796 3.413720 13 O 2.370486 1.377138 2.440414 3.702151 4.194335 14 H 3.173489 1.915670 2.453724 3.838575 4.615973 15 H 1.086346 2.146717 3.393796 3.873663 3.421057 6 7 8 9 10 6 C 0.000000 7 H 1.088598 0.000000 8 N 2.440821 2.673487 0.000000 9 H 3.274966 3.611403 1.013202 0.000000 10 H 2.590902 2.424876 1.013241 1.663255 0.000000 11 H 3.399057 4.304231 2.675697 2.432531 3.615645 12 H 3.871048 4.959570 4.589673 4.680338 5.389212 13 O 3.652779 4.515769 5.596905 6.095462 6.073336 14 H 4.330012 5.281277 6.001014 6.374400 6.586789 15 H 2.159795 2.479388 4.597810 5.395948 4.686250 11 12 13 14 15 11 H 0.000000 12 H 2.466153 0.000000 13 O 4.585210 2.706905 0.000000 14 H 4.549496 2.301508 0.972748 0.000000 15 H 4.961961 4.296853 2.575844 3.522487 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704594 1.217417 -0.001886 2 6 0 -1.417911 0.017465 0.002814 3 6 0 -0.721677 -1.195061 -0.002075 4 6 0 0.673063 -1.205662 -0.007380 5 6 0 1.400245 -0.007023 -0.005411 6 6 0 0.688189 1.202495 -0.007321 7 1 0 1.230310 2.146405 -0.020895 8 7 0 2.802245 -0.015317 -0.080152 9 1 0 3.221521 -0.847330 0.318021 10 1 0 3.230306 0.815884 0.310394 11 1 0 1.200378 -2.157722 -0.021188 12 1 0 -1.265625 -2.139300 -0.001207 13 8 0 -2.792796 0.095627 0.012277 14 1 0 -3.145150 -0.811043 0.006321 15 1 0 -1.248974 2.157521 -0.001056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5647384 1.4732840 1.1663828 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9478232589 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.26D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000024 -0.000132 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.579167602 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5234463779D-01 E2= -0.1486263208D+00 alpha-beta T2 = 0.2714453064D+00 E2= -0.8046515302D+00 beta-beta T2 = 0.5234463779D-01 E2= -0.1486263208D+00 ANorm= 0.1173087628D+01 E2 = -0.1101904172D+01 EUMP2 = -0.36168107177397D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-04 Max=7.21D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.25D-05 Max=8.06D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-05 Max=3.25D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.02D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.28D-06 Max=3.36D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.64D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.39D-08 Max=6.04D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.35D-09 Max=1.37D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.88D-09 Max=4.99D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.51D-10 Max=8.32D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.83D-10 Max=1.89D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.99D-11 Max=5.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000379370 0.000271140 -0.000760596 2 6 0.002926578 -0.000327227 0.000146797 3 6 -0.001949113 0.000267368 0.000005910 4 6 -0.000011245 -0.000815346 -0.001726175 5 6 -0.002928817 0.002023280 0.002607474 6 6 -0.000162477 -0.000878498 0.000692685 7 1 0.000270357 0.000228634 -0.000196697 8 7 0.001711562 -0.003564066 -0.001051034 9 1 0.000764275 0.001242114 0.000101366 10 1 0.000211987 0.001268908 -0.000683876 11 1 0.000287231 0.000208498 -0.000032688 12 1 -0.000062900 0.000039507 0.000011731 13 8 -0.000800592 0.000040340 0.000246840 14 1 -0.000280113 -0.000029227 0.000256851 15 1 -0.000356102 0.000024576 0.000381413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564066 RMS 0.001156318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183935 RMS 0.000592006 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.26D-04 DEPred=-3.42D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4385D-01 Trust test= 1.25D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01986 0.02130 0.02220 0.02712 0.02816 Eigenvalues --- 0.02839 0.02840 0.02846 0.02847 0.02851 Eigenvalues --- 0.02909 0.04202 0.15680 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16534 0.21893 Eigenvalues --- 0.22683 0.23826 0.24860 0.24956 0.33255 Eigenvalues --- 0.33263 0.33285 0.33585 0.44423 0.44680 Eigenvalues --- 0.50400 0.50686 0.52056 0.52973 0.54717 Eigenvalues --- 0.55747 0.56558 0.57694 0.62533 RFO step: Lambda=-1.11002182D-04 EMin= 1.98557873D-02 Quartic linear search produced a step of 0.25645. Iteration 1 RMS(Cart)= 0.00434501 RMS(Int)= 0.00012199 Iteration 2 RMS(Cart)= 0.00005949 RMS(Int)= 0.00010975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 0.00009 0.00102 0.00027 0.00128 2.63927 R2 2.63215 -0.00040 0.00008 -0.00044 -0.00036 2.63179 R3 2.05290 0.00014 -0.00171 0.00100 -0.00071 2.05219 R4 2.64223 -0.00167 -0.00058 -0.00302 -0.00362 2.63861 R5 2.60241 0.00119 -0.00010 0.00299 0.00289 2.60530 R6 2.63577 0.00067 0.00070 0.00164 0.00234 2.63812 R7 2.05925 0.00001 -0.00161 0.00052 -0.00109 2.05816 R8 2.64935 -0.00117 0.00058 -0.00230 -0.00171 2.64764 R9 2.05683 0.00023 -0.00134 0.00124 -0.00009 2.05673 R10 2.65233 -0.00043 0.00050 -0.00061 -0.00010 2.65223 R11 2.65320 0.00318 -0.00061 0.00849 0.00788 2.66108 R12 2.05715 0.00018 -0.00107 0.00096 -0.00011 2.05704 R13 1.91467 0.00114 0.00011 0.00311 0.00322 1.91789 R14 1.91475 0.00111 0.00013 0.00300 0.00313 1.91788 R15 1.83823 0.00020 0.00052 0.00029 0.00081 1.83904 A1 2.09642 -0.00015 -0.00168 -0.00018 -0.00186 2.09456 A2 2.08037 -0.00044 0.00005 -0.00369 -0.00365 2.07673 A3 2.10639 0.00059 0.00164 0.00387 0.00550 2.11189 A4 2.08401 0.00037 0.00375 0.00067 0.00441 2.08841 A5 2.05035 -0.00059 -0.00433 -0.00168 -0.00601 2.04434 A6 2.14883 0.00021 0.00058 0.00101 0.00160 2.15043 A7 2.09964 -0.00037 -0.00266 -0.00115 -0.00381 2.09583 A8 2.09771 0.00012 0.00176 -0.00006 0.00170 2.09942 A9 2.08583 0.00025 0.00089 0.00121 0.00210 2.08794 A10 2.10850 0.00019 -0.00026 0.00118 0.00094 2.10944 A11 2.08421 0.00008 -0.00016 0.00091 0.00073 2.08494 A12 2.09045 -0.00027 0.00042 -0.00203 -0.00164 2.08881 A13 2.06420 0.00008 0.00215 -0.00055 0.00151 2.06571 A14 2.10926 -0.00005 -0.00102 -0.00007 -0.00125 2.10800 A15 2.10786 -0.00006 -0.00156 0.00009 -0.00163 2.10622 A16 2.11358 -0.00012 -0.00131 0.00000 -0.00127 2.11230 A17 2.08143 0.00035 0.00090 0.00217 0.00304 2.08447 A18 2.08816 -0.00023 0.00040 -0.00212 -0.00174 2.08641 A19 1.97920 -0.00017 -0.00555 -0.00443 -0.01031 1.96889 A20 1.97849 -0.00026 -0.00542 -0.00518 -0.01093 1.96756 A21 1.92553 -0.00059 -0.00313 -0.01161 -0.01531 1.91022 A22 1.88461 0.00059 -0.00104 0.00509 0.00405 1.88866 D1 -0.00335 0.00008 -0.00045 0.00386 0.00342 0.00007 D2 3.13816 0.00002 -0.00051 0.00093 0.00043 3.13858 D3 3.13844 0.00005 -0.00056 0.00235 0.00180 3.14024 D4 -0.00324 -0.00002 -0.00062 -0.00058 -0.00119 -0.00443 D5 -0.00232 -0.00012 -0.00076 -0.00528 -0.00604 -0.00835 D6 3.13111 0.00004 -0.00175 0.00215 0.00042 3.13153 D7 3.13908 -0.00009 -0.00065 -0.00375 -0.00439 3.13469 D8 -0.01068 0.00007 -0.00164 0.00368 0.00206 -0.00862 D9 0.00347 -0.00009 0.00042 -0.00402 -0.00361 -0.00013 D10 -3.13871 -0.00005 0.00053 -0.00247 -0.00195 -3.14066 D11 -3.13803 -0.00002 0.00048 -0.00092 -0.00043 -3.13846 D12 0.00297 0.00002 0.00059 0.00064 0.00124 0.00421 D13 3.13270 0.00001 -0.00004 0.00030 0.00026 3.13296 D14 -0.00898 -0.00006 -0.00010 -0.00275 -0.00285 -0.01183 D15 0.00208 0.00013 0.00084 0.00558 0.00641 0.00849 D16 -3.13100 -0.00003 0.00184 -0.00174 0.00009 -3.13091 D17 -3.13893 0.00010 0.00072 0.00404 0.00476 -3.13416 D18 0.01118 -0.00006 0.00173 -0.00328 -0.00156 0.00962 D19 -0.00757 -0.00016 -0.00199 -0.00677 -0.00879 -0.01636 D20 -3.08397 0.00013 0.00952 0.00244 0.01199 -3.07198 D21 3.12548 0.00000 -0.00300 0.00059 -0.00245 3.12303 D22 0.04908 0.00029 0.00851 0.00981 0.01834 0.06741 D23 0.00770 0.00016 0.00196 0.00664 0.00861 0.01632 D24 -3.12569 0.00000 0.00295 -0.00085 0.00213 -3.12356 D25 3.08416 -0.00013 -0.00954 -0.00258 -0.01214 3.07203 D26 -0.04923 -0.00030 -0.00855 -0.01006 -0.01862 -0.06785 D27 -0.50236 -0.00073 -0.01314 -0.01585 -0.02874 -0.53110 D28 -2.71561 0.00047 0.00145 0.00858 0.00986 -2.70575 D29 2.70606 -0.00044 -0.00138 -0.00638 -0.00759 2.69847 D30 0.49281 0.00077 0.01322 0.01805 0.03101 0.52382 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.021673 0.001800 NO RMS Displacement 0.004360 0.001200 NO Predicted change in Energy=-7.637425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055907 0.002219 -0.013392 2 6 0 -0.019868 -0.004048 1.382773 3 6 0 1.210895 0.003294 2.042171 4 6 0 2.398109 0.016666 1.307838 5 6 0 2.376591 0.033126 -0.092969 6 6 0 1.131657 0.015645 -0.740773 7 1 0 1.092688 0.010897 -1.828604 8 7 0 3.572604 -0.037562 -0.832930 9 1 0 4.360362 0.380322 -0.348322 10 1 0 3.487186 0.374034 -1.756678 11 1 0 3.351860 0.012167 1.832148 12 1 0 1.250986 -0.002368 3.130550 13 8 0 -1.230169 -0.013655 2.042924 14 1 0 -1.054487 -0.025115 3.000042 15 1 0 -1.019050 -0.004876 -0.515026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.414566 1.396294 0.000000 4 C 2.787122 2.419226 1.396030 0.000000 5 C 2.433996 2.814642 2.432809 1.401069 0.000000 6 C 1.392685 2.415749 2.784099 2.408466 1.403502 7 H 2.148102 3.398668 3.872587 3.397267 2.159012 8 N 3.720124 4.220938 3.720960 2.442389 1.408185 9 H 4.445062 4.725552 3.971870 2.593366 2.030048 10 H 3.966207 4.722131 4.444120 3.271858 2.029178 11 H 3.875435 3.401580 2.151260 1.088376 2.158162 12 H 3.404755 2.160971 1.089131 2.153725 3.414574 13 O 2.368033 1.378667 2.441123 3.702117 4.192010 14 H 3.174696 1.920011 2.459731 3.845220 4.619784 15 H 1.085970 2.144763 3.392931 3.873018 3.421981 6 7 8 9 10 6 C 0.000000 7 H 1.088539 0.000000 8 N 2.443266 2.672771 0.000000 9 H 3.272849 3.606301 1.014906 0.000000 10 H 2.590178 2.422945 1.014898 1.657088 0.000000 11 H 3.398417 4.301740 2.674666 2.430445 3.609561 12 H 3.873203 4.961697 4.593508 4.681583 5.387695 13 O 3.650760 4.514975 5.598012 6.093219 6.069655 14 H 4.332965 5.284646 6.008477 6.379382 6.588816 15 H 2.162619 2.487001 4.602762 5.395761 4.689502 11 12 13 14 15 11 H 0.000000 12 H 2.469763 0.000000 13 O 4.586947 2.709094 0.000000 14 H 4.558647 2.309276 0.973176 0.000000 15 H 4.961287 4.294565 2.566663 3.515305 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.705156 1.217084 -0.001085 2 6 0 -1.415739 0.014720 0.001540 3 6 0 -0.722666 -1.197419 -0.000999 4 6 0 0.673332 -1.205270 -0.006298 5 6 0 1.398822 -0.006685 0.001069 6 6 0 0.687450 1.203155 -0.006288 7 1 0 1.231750 2.145769 -0.017838 8 7 0 2.804140 -0.014395 -0.088422 9 1 0 3.220068 -0.843457 0.323518 10 1 0 3.227554 0.813605 0.317968 11 1 0 1.203205 -2.155876 -0.018365 12 1 0 -1.266445 -2.141087 0.000131 13 8 0 -2.791878 0.097693 0.010376 14 1 0 -3.151164 -0.806704 0.003261 15 1 0 -1.255177 2.153463 -0.000352 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5611915 1.4731583 1.1662841 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8769285289 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.28D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000013 -0.000058 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -360.579050689 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5236863130D-01 E2= -0.1486339900D+00 alpha-beta T2 = 0.2716213510D+00 E2= -0.8048463423D+00 beta-beta T2 = 0.5236863130D-01 E2= -0.1486339900D+00 ANorm= 0.1173183112D+01 E2 = -0.1102114322D+01 EUMP2 = -0.36168116501156D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-04 Max=7.13D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.11D-05 Max=6.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.82D-06 Max=1.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.26D-06 Max=3.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.62D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.50D-08 Max=5.93D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=3.65D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.92D-09 Max=1.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.18D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.79D-10 Max=6.66D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.79D-10 Max=1.73D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.08D-11 Max=5.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.001092239 0.000536676 0.000009003 2 6 -0.000001538 -0.000366423 0.000077946 3 6 -0.000217220 0.000545027 -0.000784627 4 6 -0.000282257 -0.000575319 -0.000826478 5 6 -0.001750229 0.000387301 0.001653982 6 6 -0.000172356 -0.000613230 0.000635723 7 1 0.000012983 0.000160642 -0.000219162 8 7 0.001082945 -0.000926572 -0.000727080 9 1 0.000267410 0.000385897 0.000060012 10 1 0.000087341 0.000423083 -0.000265108 11 1 0.000248913 0.000164275 0.000122392 12 1 0.000020477 -0.000061723 0.000288406 13 8 -0.000112059 0.000037066 0.000308328 14 1 0.000066669 -0.000028077 -0.000251451 15 1 -0.000343317 -0.000068623 -0.000081886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750229 RMS 0.000558706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716812 RMS 0.000289158 Search for a local minimum. Step number 4 out of a maximum of 77 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= -9.32D-05 DEPred=-7.64D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 8.4853D-01 1.8956D-01 Trust test= 1.22D+00 RLast= 6.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01877 0.02008 0.02224 0.02711 0.02808 Eigenvalues --- 0.02840 0.02841 0.02847 0.02849 0.02851 Eigenvalues --- 0.03084 0.03945 0.15699 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16075 0.16690 0.22026 Eigenvalues --- 0.23127 0.24139 0.24870 0.24977 0.33262 Eigenvalues --- 0.33277 0.33287 0.33952 0.44263 0.44424 Eigenvalues --- 0.50295 0.50541 0.51180 0.53330 0.53629 Eigenvalues --- 0.56098 0.56826 0.57106 0.60617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00618200D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30296 -0.30296 Iteration 1 RMS(Cart)= 0.00216301 RMS(Int)= 0.00003227 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00002986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 -0.00021 0.00039 -0.00029 0.00009 2.63937 R2 2.63179 -0.00053 -0.00011 -0.00099 -0.00110 2.63070 R3 2.05219 0.00034 -0.00022 0.00086 0.00064 2.05283 R4 2.63861 -0.00038 -0.00110 -0.00016 -0.00126 2.63735 R5 2.60530 0.00007 0.00088 -0.00043 0.00044 2.60575 R6 2.63812 -0.00013 0.00071 -0.00046 0.00025 2.63837 R7 2.05816 0.00029 -0.00033 0.00077 0.00044 2.05860 R8 2.64764 -0.00086 -0.00052 -0.00131 -0.00183 2.64581 R9 2.05673 0.00028 -0.00003 0.00061 0.00058 2.05731 R10 2.65223 -0.00033 -0.00003 -0.00048 -0.00051 2.65173 R11 2.66108 0.00172 0.00239 0.00256 0.00495 2.66603 R12 2.05704 0.00022 -0.00003 0.00047 0.00044 2.05748 R13 1.91789 0.00040 0.00098 0.00047 0.00145 1.91934 R14 1.91788 0.00041 0.00095 0.00053 0.00148 1.91936 R15 1.83904 -0.00023 0.00024 -0.00055 -0.00030 1.83873 A1 2.09456 0.00009 -0.00056 0.00036 -0.00021 2.09436 A2 2.07673 -0.00013 -0.00110 -0.00021 -0.00131 2.07541 A3 2.11189 0.00004 0.00167 -0.00016 0.00151 2.11340 A4 2.08841 -0.00027 0.00133 -0.00093 0.00039 2.08881 A5 2.04434 0.00027 -0.00182 0.00109 -0.00073 2.04362 A6 2.15043 0.00000 0.00048 -0.00017 0.00032 2.15074 A7 2.09583 0.00014 -0.00115 0.00080 -0.00036 2.09547 A8 2.09942 -0.00006 0.00052 -0.00014 0.00037 2.09979 A9 2.08794 -0.00008 0.00064 -0.00066 -0.00002 2.08791 A10 2.10944 -0.00004 0.00028 -0.00058 -0.00030 2.10913 A11 2.08494 0.00003 0.00022 0.00009 0.00030 2.08524 A12 2.08881 0.00000 -0.00050 0.00050 -0.00001 2.08880 A13 2.06571 0.00004 0.00046 0.00037 0.00081 2.06652 A14 2.10800 0.00001 -0.00038 0.00007 -0.00034 2.10767 A15 2.10622 -0.00005 -0.00050 -0.00033 -0.00085 2.10538 A16 2.11230 0.00003 -0.00039 -0.00007 -0.00046 2.11185 A17 2.08447 0.00001 0.00092 -0.00019 0.00072 2.08519 A18 2.08641 -0.00004 -0.00053 0.00026 -0.00028 2.08614 A19 1.96889 -0.00007 -0.00312 -0.00162 -0.00484 1.96405 A20 1.96756 -0.00004 -0.00331 -0.00126 -0.00466 1.96290 A21 1.91022 -0.00020 -0.00464 -0.00186 -0.00666 1.90357 A22 1.88866 -0.00020 0.00123 -0.00270 -0.00147 1.88719 D1 0.00007 0.00012 0.00104 0.00446 0.00550 0.00557 D2 3.13858 0.00005 0.00013 0.00202 0.00215 3.14073 D3 3.14024 0.00003 0.00055 0.00094 0.00150 -3.14144 D4 -0.00443 -0.00003 -0.00036 -0.00150 -0.00185 -0.00628 D5 -0.00835 -0.00012 -0.00183 -0.00406 -0.00588 -0.01424 D6 3.13153 0.00005 0.00013 0.00157 0.00170 3.13323 D7 3.13469 -0.00003 -0.00133 -0.00047 -0.00179 3.13289 D8 -0.00862 0.00014 0.00062 0.00516 0.00580 -0.00282 D9 -0.00013 -0.00012 -0.00109 -0.00447 -0.00557 -0.00570 D10 -3.14066 -0.00003 -0.00059 -0.00103 -0.00162 3.14091 D11 -3.13846 -0.00005 -0.00013 -0.00187 -0.00200 -3.14045 D12 0.00421 0.00004 0.00037 0.00157 0.00195 0.00615 D13 3.13296 0.00001 0.00008 -0.00001 0.00007 3.13303 D14 -0.01183 -0.00006 -0.00086 -0.00255 -0.00342 -0.01524 D15 0.00849 0.00012 0.00194 0.00408 0.00602 0.01451 D16 -3.13091 -0.00005 0.00003 -0.00173 -0.00171 -3.13261 D17 -3.13416 0.00003 0.00144 0.00065 0.00210 -3.13206 D18 0.00962 -0.00014 -0.00047 -0.00515 -0.00562 0.00400 D19 -0.01636 -0.00011 -0.00266 -0.00356 -0.00623 -0.02259 D20 -3.07198 -0.00013 0.00363 -0.00505 -0.00141 -3.07339 D21 3.12303 0.00006 -0.00074 0.00226 0.00151 3.12454 D22 0.06741 0.00004 0.00556 0.00077 0.00633 0.07374 D23 0.01632 0.00011 0.00261 0.00357 0.00618 0.02249 D24 -3.12356 -0.00006 0.00065 -0.00207 -0.00142 -3.12498 D25 3.07203 0.00013 -0.00368 0.00507 0.00139 3.07342 D26 -0.06785 -0.00004 -0.00564 -0.00057 -0.00620 -0.07406 D27 -0.53110 -0.00015 -0.00871 -0.00068 -0.00932 -0.54042 D28 -2.70575 0.00021 0.00299 0.00414 0.00707 -2.69868 D29 2.69847 -0.00017 -0.00230 -0.00223 -0.00447 2.69400 D30 0.52382 0.00018 0.00940 0.00258 0.01191 0.53573 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.008819 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-1.424369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055585 0.003017 -0.013538 2 6 0 -0.019295 -0.004498 1.382664 3 6 0 1.210718 0.004291 2.042031 4 6 0 2.397979 0.013627 1.307458 5 6 0 2.375910 0.031773 -0.092353 6 6 0 1.131534 0.012486 -0.740596 7 1 0 1.093319 0.010374 -1.828696 8 7 0 3.573877 -0.041431 -0.833895 9 1 0 4.358652 0.382904 -0.348447 10 1 0 3.486775 0.378701 -1.754497 11 1 0 3.352200 0.011926 1.831563 12 1 0 1.250975 -0.000801 3.130641 13 8 0 -1.230175 -0.012649 2.042265 14 1 0 -1.053653 -0.025153 2.999052 15 1 0 -1.019774 -0.003822 -0.513898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396693 0.000000 3 C 2.414309 1.395627 0.000000 4 C 2.786596 2.418511 1.396164 0.000000 5 C 2.432942 2.813183 2.431877 1.400103 0.000000 6 C 1.392104 2.415146 2.783766 2.407988 1.403233 7 H 2.148216 3.398671 3.872511 3.396705 2.158792 8 N 3.721284 4.222012 3.722575 2.443596 1.410804 9 H 4.443193 4.723690 3.970796 2.592803 2.029813 10 H 3.964895 4.720291 4.442325 3.270218 2.029064 11 H 3.875238 3.401288 2.151813 1.088681 2.157543 12 H 3.404845 2.160792 1.089365 2.154024 3.413829 13 O 2.367748 1.378902 2.440952 3.701909 4.190754 14 H 3.173741 1.919123 2.458481 3.844055 4.617568 15 H 1.086310 2.144273 3.392335 3.872813 3.421935 6 7 8 9 10 6 C 0.000000 7 H 1.088772 0.000000 8 N 2.444719 2.673103 0.000000 9 H 3.271892 3.604485 1.015673 0.000000 10 H 2.590226 2.422767 1.015680 1.654438 0.000000 11 H 3.398141 4.301167 2.675193 2.429612 3.607280 12 H 3.873102 4.961854 4.595113 4.680698 5.385851 13 O 3.650016 4.514808 5.599290 6.091548 6.067798 14 H 4.331447 5.283739 6.008809 6.376935 6.585956 15 H 2.163281 2.488787 4.604937 5.394850 4.689819 11 12 13 14 15 11 H 0.000000 12 H 2.470407 0.000000 13 O 4.587282 2.709393 0.000000 14 H 4.558064 2.308510 0.973015 0.000000 15 H 4.961411 4.294063 2.564823 3.513179 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.705095 1.216873 0.000099 2 6 0 -1.415383 0.014275 0.000991 3 6 0 -0.722787 -1.197371 0.000323 4 6 0 0.673330 -1.204901 -0.008117 5 6 0 1.397721 -0.006796 0.001441 6 6 0 0.686916 1.203049 -0.008160 7 1 0 1.231944 2.145544 -0.016713 8 7 0 2.805560 -0.014058 -0.089695 9 1 0 3.218415 -0.842221 0.328981 10 1 0 3.225643 0.812198 0.325559 11 1 0 1.203849 -2.155531 -0.017075 12 1 0 -1.266446 -2.141378 0.001654 13 8 0 -2.791716 0.097882 0.010405 14 1 0 -3.150032 -0.806716 0.001984 15 1 0 -1.256771 2.152674 0.000777 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5623158 1.4730376 1.1663198 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8738432135 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.29D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000011 -0.000032 Ang= 0.00 deg. 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) = -360.579000120 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237173275D-01 E2= -0.1486351185D+00 alpha-beta T2 = 0.2716609645D+00 E2= -0.8049125422D+00 beta-beta T2 = 0.5237173275D-01 E2= -0.1486351185D+00 ANorm= 0.1173202638D+01 E2 = -0.1102182779D+01 EUMP2 = -0.36168118289952D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.06D-05 Max=6.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.38D-05 Max=3.40D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.70D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.60D-07 Max=1.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.06D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=5.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-08 Max=3.87D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.13D-09 Max=1.69D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.26D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.83D-10 Max=6.04D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-10 Max=1.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.06D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000482265 0.000447919 0.000136669 2 6 -0.000625398 -0.000329542 -0.000129881 3 6 0.000232307 0.000475407 -0.000354457 4 6 -0.000080837 -0.000372181 -0.000154564 5 6 -0.000500593 0.000068101 0.000462107 6 6 -0.000002422 -0.000380843 0.000135227 7 1 -0.000023133 0.000081240 -0.000044486 8 7 0.000397532 0.000070508 -0.000310206 9 1 0.000027789 -0.000014621 0.000035169 10 1 -0.000005461 0.000015015 -0.000019560 11 1 0.000033462 0.000098226 0.000049706 12 1 0.000003971 -0.000099090 0.000125865 13 8 0.000186889 0.000060147 0.000186267 14 1 -0.000053096 -0.000026353 -0.000029362 15 1 -0.000073276 -0.000093932 -0.000088491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625398 RMS 0.000239672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507686 RMS 0.000110243 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.79D-05 DEPred=-1.42D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.7021D-02 Trust test= 1.26D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01489 0.02004 0.02227 0.02682 0.02772 Eigenvalues --- 0.02839 0.02840 0.02847 0.02851 0.02859 Eigenvalues --- 0.02884 0.04511 0.15752 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16306 0.16861 0.22032 Eigenvalues --- 0.23018 0.24596 0.24872 0.25171 0.33262 Eigenvalues --- 0.33282 0.33294 0.33560 0.43859 0.44424 Eigenvalues --- 0.46409 0.50434 0.50842 0.53195 0.53704 Eigenvalues --- 0.56037 0.56372 0.57141 0.62433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.92675192D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56894 -0.71664 0.14770 Iteration 1 RMS(Cart)= 0.00127581 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 -0.00007 -0.00014 0.00007 -0.00007 2.63930 R2 2.63070 -0.00011 -0.00057 0.00013 -0.00044 2.63025 R3 2.05283 0.00011 0.00047 -0.00016 0.00031 2.05314 R4 2.63735 0.00013 -0.00018 0.00021 0.00003 2.63738 R5 2.60575 -0.00004 -0.00017 0.00013 -0.00004 2.60571 R6 2.63837 -0.00011 -0.00020 0.00003 -0.00017 2.63819 R7 2.05860 0.00013 0.00041 -0.00003 0.00039 2.05899 R8 2.64581 -0.00024 -0.00079 -0.00008 -0.00086 2.64495 R9 2.05731 0.00005 0.00034 -0.00021 0.00013 2.05744 R10 2.65173 -0.00011 -0.00027 -0.00011 -0.00038 2.65134 R11 2.66603 0.00051 0.00165 0.00040 0.00206 2.66809 R12 2.05748 0.00005 0.00027 -0.00015 0.00012 2.05760 R13 1.91934 0.00003 0.00035 -0.00001 0.00034 1.91968 R14 1.91936 0.00002 0.00038 -0.00007 0.00031 1.91967 R15 1.83873 -0.00004 -0.00029 0.00025 -0.00004 1.83869 A1 2.09436 0.00011 0.00016 0.00035 0.00050 2.09486 A2 2.07541 -0.00001 -0.00021 0.00004 -0.00017 2.07524 A3 2.11340 -0.00010 0.00004 -0.00040 -0.00036 2.11304 A4 2.08881 -0.00029 -0.00043 -0.00064 -0.00107 2.08773 A5 2.04362 0.00036 0.00047 0.00096 0.00143 2.04504 A6 2.15074 -0.00008 -0.00005 -0.00032 -0.00038 2.15036 A7 2.09547 0.00017 0.00036 0.00035 0.00070 2.09617 A8 2.09979 -0.00009 -0.00004 -0.00028 -0.00032 2.09947 A9 2.08791 -0.00008 -0.00032 -0.00009 -0.00042 2.08750 A10 2.10913 -0.00002 -0.00031 0.00004 -0.00028 2.10885 A11 2.08524 -0.00002 0.00006 -0.00019 -0.00013 2.08510 A12 2.08880 0.00004 0.00024 0.00014 0.00037 2.08917 A13 2.06652 -0.00003 0.00024 -0.00020 0.00005 2.06657 A14 2.10767 0.00005 -0.00001 0.00018 0.00019 2.10786 A15 2.10538 -0.00002 -0.00024 -0.00009 -0.00032 2.10506 A16 2.11185 0.00005 -0.00007 0.00004 -0.00004 2.11180 A17 2.08519 -0.00005 -0.00004 -0.00002 -0.00006 2.08513 A18 2.08614 0.00000 0.00010 -0.00003 0.00006 2.08620 A19 1.96405 0.00000 -0.00123 -0.00009 -0.00129 1.96276 A20 1.96290 0.00000 -0.00104 -0.00023 -0.00124 1.96166 A21 1.90357 0.00001 -0.00153 0.00039 -0.00109 1.90248 A22 1.88719 0.00009 -0.00143 0.00213 0.00070 1.88788 D1 0.00557 0.00009 0.00263 0.00288 0.00551 0.01107 D2 3.14073 0.00004 0.00116 0.00097 0.00213 -3.14032 D3 -3.14144 0.00000 0.00059 -0.00030 0.00028 -3.14116 D4 -0.00628 -0.00005 -0.00088 -0.00221 -0.00309 -0.00937 D5 -0.01424 -0.00008 -0.00246 -0.00272 -0.00518 -0.01942 D6 3.13323 0.00001 0.00091 -0.00025 0.00066 3.13389 D7 3.13289 0.00001 -0.00037 0.00053 0.00015 3.13305 D8 -0.00282 0.00011 0.00299 0.00301 0.00600 0.00317 D9 -0.00570 -0.00009 -0.00263 -0.00290 -0.00553 -0.01123 D10 3.14091 0.00000 -0.00063 0.00039 -0.00024 3.14066 D11 -3.14045 -0.00004 -0.00107 -0.00087 -0.00195 3.14078 D12 0.00615 0.00006 0.00093 0.00241 0.00334 0.00949 D13 3.13303 0.00000 0.00000 -0.00003 -0.00003 3.13300 D14 -0.01524 -0.00005 -0.00152 -0.00201 -0.00354 -0.01878 D15 0.01451 0.00008 0.00248 0.00275 0.00523 0.01974 D16 -3.13261 -0.00002 -0.00098 -0.00006 -0.00104 -3.13365 D17 -3.13206 -0.00001 0.00049 -0.00051 -0.00002 -3.13209 D18 0.00400 -0.00011 -0.00297 -0.00332 -0.00629 -0.00229 D19 -0.02259 -0.00007 -0.00225 -0.00251 -0.00475 -0.02734 D20 -3.07339 -0.00010 -0.00257 -0.00121 -0.00379 -3.07718 D21 3.12454 0.00003 0.00122 0.00031 0.00153 3.12607 D22 0.07374 0.00001 0.00089 0.00160 0.00250 0.07624 D23 0.02249 0.00007 0.00224 0.00250 0.00474 0.02724 D24 -3.12498 -0.00003 -0.00112 0.00002 -0.00110 -3.12608 D25 3.07342 0.00010 0.00258 0.00122 0.00381 3.07722 D26 -0.07406 0.00000 -0.00078 -0.00126 -0.00204 -0.07609 D27 -0.54042 0.00004 -0.00106 0.00033 -0.00074 -0.54116 D28 -2.69868 0.00002 0.00256 0.00006 0.00265 -2.69603 D29 2.69400 0.00001 -0.00143 0.00166 0.00022 2.69422 D30 0.53573 0.00000 0.00220 0.00139 0.00361 0.53934 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.005234 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-3.507689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055331 0.004230 -0.013619 2 6 0 -0.019852 -0.004729 1.382560 3 6 0 1.210473 0.005681 2.041355 4 6 0 2.397853 0.011371 1.307111 5 6 0 2.375787 0.030497 -0.092231 6 6 0 1.131659 0.010089 -0.740476 7 1 0 1.093431 0.009762 -1.828639 8 7 0 3.574562 -0.041841 -0.834622 9 1 0 4.358497 0.383383 -0.348221 10 1 0 3.486650 0.381471 -1.753872 11 1 0 3.351925 0.011956 1.831632 12 1 0 1.250920 -0.000278 3.130159 13 8 0 -1.230160 -0.011743 2.043179 14 1 0 -1.053510 -0.025485 2.999904 15 1 0 -1.019447 -0.003617 -0.514466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396659 0.000000 3 C 2.413541 1.395643 0.000000 4 C 2.786124 2.418935 1.396072 0.000000 5 C 2.432530 2.813420 2.431206 1.399646 0.000000 6 C 1.391869 2.415260 2.782951 2.407459 1.403029 7 H 2.148018 3.398736 3.871766 3.396240 2.158698 8 N 3.721867 4.223397 3.723227 2.444278 1.411892 9 H 4.442700 4.723999 3.970237 2.592805 2.030073 10 H 3.964394 4.720372 4.441390 3.269873 2.029347 11 H 3.874842 3.401591 2.151705 1.088750 2.157415 12 H 3.404358 2.160783 1.089571 2.153856 3.413220 13 O 2.368734 1.378881 2.440696 3.702001 4.191016 14 H 3.174676 1.919552 2.458741 3.844322 4.617847 15 H 1.086476 2.144271 3.391881 3.872507 3.421558 6 7 8 9 10 6 C 0.000000 7 H 1.088834 0.000000 8 N 2.445268 2.673340 0.000000 9 H 3.271955 3.604426 1.015851 0.000000 10 H 2.590536 2.423068 1.015846 1.654078 0.000000 11 H 3.397841 4.300975 2.676074 2.429589 3.607011 12 H 3.872485 4.961308 4.595707 4.680102 5.384977 13 O 3.650672 4.515586 5.600714 6.091634 6.067991 14 H 4.332051 5.284451 6.010233 6.377062 6.586125 15 H 2.162991 2.488269 4.605311 5.394413 4.689279 11 12 13 14 15 11 H 0.000000 12 H 2.469927 0.000000 13 O 4.587027 2.708766 0.000000 14 H 4.557863 2.308246 0.972993 0.000000 15 H 4.961180 4.293934 2.566323 3.514603 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704691 1.216870 0.001369 2 6 0 -1.415836 0.014818 0.000569 3 6 0 -0.722817 -1.196603 0.001691 4 6 0 0.673184 -1.204663 -0.009963 5 6 0 1.397499 -0.007057 0.000839 6 6 0 0.687059 1.202756 -0.010068 7 1 0 1.232262 2.145238 -0.016638 8 7 0 2.806511 -0.014218 -0.089011 9 1 0 3.217918 -0.842811 0.330670 10 1 0 3.225214 0.811251 0.329595 11 1 0 1.203256 -2.155639 -0.016496 12 1 0 -1.266558 -2.140802 0.001957 13 8 0 -2.792202 0.097445 0.010697 14 1 0 -3.150512 -0.807118 0.000897 15 1 0 -1.255933 2.153119 0.000894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5645920 1.4725340 1.1661184 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8622539046 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.31D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000005 0.000038 Ang= 0.00 deg. 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) = -360.578995038 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237114790D-01 E2= -0.1486341120D+00 alpha-beta T2 = 0.2716638207D+00 E2= -0.8049249852D+00 beta-beta T2 = 0.5237114790D-01 E2= -0.1486341120D+00 ANorm= 0.1173203357D+01 E2 = -0.1102193209D+01 EUMP2 = -0.36168118824688D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.60D-03 Max=8.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=7.09D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.04D-05 Max=6.29D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-05 Max=3.41D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.65D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.23D-06 Max=3.94D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-07 Max=9.98D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=5.83D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=3.91D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.16D-09 Max=1.70D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.27D-09 Max=5.20D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.81D-10 Max=5.95D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-10 Max=1.65D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.04D-11 Max=5.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000081292 0.000249407 0.000121723 2 6 -0.000328788 -0.000225503 0.000028197 3 6 0.000188011 0.000291479 0.000013071 4 6 -0.000004433 -0.000226906 0.000116426 5 6 0.000162994 0.000115017 -0.000164867 6 6 0.000061736 -0.000222091 -0.000046693 7 1 -0.000023715 0.000037331 0.000009505 8 7 -0.000065239 0.000172965 0.000010650 9 1 -0.000043525 -0.000086750 -0.000001381 10 1 -0.000009123 -0.000059620 0.000052041 11 1 -0.000009601 0.000055140 0.000013975 12 1 -0.000006715 -0.000079698 0.000001748 13 8 0.000106687 0.000065258 -0.000059191 14 1 0.000040612 -0.000020166 -0.000048202 15 1 0.000012390 -0.000065864 -0.000047001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328788 RMS 0.000119561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180973 RMS 0.000050758 Search for a local minimum. Step number 6 out of a maximum of 77 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= -5.35D-06 DEPred=-3.51D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6764D-02 Trust test= 1.52D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00944 0.02006 0.02227 0.02399 0.02731 Eigenvalues --- 0.02824 0.02840 0.02842 0.02847 0.02851 Eigenvalues --- 0.02904 0.04530 0.15712 0.15995 0.15999 Eigenvalues --- 0.16000 0.16015 0.16335 0.17053 0.21870 Eigenvalues --- 0.22818 0.23880 0.24869 0.24996 0.33263 Eigenvalues --- 0.33263 0.33291 0.33857 0.44424 0.44816 Eigenvalues --- 0.50312 0.50475 0.50881 0.53276 0.55632 Eigenvalues --- 0.55957 0.56873 0.59184 0.64898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.79524808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38816 -0.32632 -0.11206 0.05021 Iteration 1 RMS(Cart)= 0.00079205 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63930 -0.00003 -0.00008 -0.00004 -0.00012 2.63918 R2 2.63025 0.00009 -0.00022 0.00023 0.00000 2.63025 R3 2.05314 0.00001 0.00020 -0.00002 0.00018 2.05332 R4 2.63738 0.00017 0.00012 0.00017 0.00028 2.63767 R5 2.60571 -0.00018 -0.00013 -0.00028 -0.00041 2.60530 R6 2.63819 -0.00003 -0.00017 0.00007 -0.00010 2.63809 R7 2.05899 0.00000 0.00023 -0.00009 0.00014 2.05914 R8 2.64495 0.00010 -0.00036 0.00022 -0.00015 2.64480 R9 2.05744 0.00000 0.00009 -0.00002 0.00007 2.05751 R10 2.65134 0.00004 -0.00018 0.00009 -0.00009 2.65125 R11 2.66809 -0.00013 0.00071 -0.00018 0.00053 2.66862 R12 2.05760 -0.00001 0.00008 -0.00004 0.00004 2.05763 R13 1.91968 -0.00007 0.00006 -0.00006 -0.00001 1.91968 R14 1.91967 -0.00007 0.00006 -0.00007 -0.00002 1.91965 R15 1.83869 -0.00004 -0.00008 -0.00004 -0.00011 1.83858 A1 2.09486 0.00000 0.00027 -0.00014 0.00013 2.09499 A2 2.07524 0.00005 0.00003 0.00020 0.00023 2.07547 A3 2.11304 -0.00005 -0.00032 -0.00008 -0.00041 2.11263 A4 2.08773 -0.00004 -0.00061 0.00011 -0.00051 2.08723 A5 2.04504 0.00003 0.00081 -0.00026 0.00055 2.04559 A6 2.15036 0.00001 -0.00021 0.00014 -0.00007 2.15029 A7 2.09617 0.00004 0.00044 -0.00005 0.00038 2.09656 A8 2.09947 -0.00003 -0.00019 -0.00008 -0.00027 2.09920 A9 2.08750 -0.00001 -0.00027 0.00011 -0.00016 2.08734 A10 2.10885 -0.00001 -0.00018 0.00003 -0.00016 2.10870 A11 2.08510 -0.00001 -0.00007 -0.00006 -0.00014 2.08497 A12 2.08917 0.00002 0.00022 0.00001 0.00023 2.08940 A13 2.06657 -0.00003 -0.00001 -0.00013 -0.00014 2.06644 A14 2.10786 0.00002 0.00012 0.00001 0.00013 2.10799 A15 2.10506 0.00000 -0.00009 -0.00004 -0.00012 2.10494 A16 2.11180 0.00003 0.00002 0.00012 0.00014 2.11194 A17 2.08513 -0.00004 -0.00013 -0.00012 -0.00026 2.08487 A18 2.08620 0.00001 0.00009 -0.00002 0.00007 2.08627 A19 1.96276 0.00001 -0.00028 0.00002 -0.00025 1.96252 A20 1.96166 0.00001 -0.00022 -0.00004 -0.00024 1.96141 A21 1.90248 0.00004 -0.00006 0.00007 0.00003 1.90251 A22 1.88788 -0.00009 -0.00002 -0.00047 -0.00050 1.88739 D1 0.01107 0.00005 0.00231 0.00194 0.00424 0.01531 D2 -3.14032 0.00001 0.00094 0.00040 0.00133 -3.13899 D3 -3.14116 -0.00001 0.00011 -0.00029 -0.00018 -3.14134 D4 -0.00937 -0.00004 -0.00125 -0.00182 -0.00308 -0.01245 D5 -0.01942 -0.00005 -0.00207 -0.00201 -0.00409 -0.02351 D6 3.13389 0.00000 0.00034 -0.00026 0.00008 3.13397 D7 3.13305 0.00001 0.00017 0.00026 0.00042 3.13347 D8 0.00317 0.00005 0.00258 0.00201 0.00459 0.00776 D9 -0.01123 -0.00005 -0.00231 -0.00198 -0.00429 -0.01552 D10 3.14066 0.00001 -0.00010 0.00050 0.00041 3.14107 D11 3.14078 -0.00001 -0.00086 -0.00034 -0.00120 3.13958 D12 0.00949 0.00005 0.00135 0.00214 0.00349 0.01298 D13 3.13300 0.00000 -0.00002 -0.00017 -0.00019 3.13281 D14 -0.01878 -0.00004 -0.00144 -0.00177 -0.00321 -0.02199 D15 0.01974 0.00005 0.00208 0.00210 0.00418 0.02392 D16 -3.13365 0.00000 -0.00051 0.00003 -0.00048 -3.13413 D17 -3.13209 -0.00001 -0.00012 -0.00037 -0.00048 -3.13257 D18 -0.00229 -0.00007 -0.00271 -0.00244 -0.00515 -0.00744 D19 -0.02734 -0.00004 -0.00179 -0.00211 -0.00390 -0.03124 D20 -3.07718 -0.00003 -0.00216 -0.00016 -0.00232 -3.07950 D21 3.12607 0.00001 0.00081 -0.00003 0.00078 3.12686 D22 0.07624 0.00002 0.00044 0.00192 0.00236 0.07860 D23 0.02724 0.00004 0.00179 0.00207 0.00386 0.03110 D24 -3.12608 0.00000 -0.00062 0.00032 -0.00031 -3.12639 D25 3.07722 0.00003 0.00217 0.00013 0.00230 3.07953 D26 -0.07609 -0.00002 -0.00024 -0.00163 -0.00187 -0.07796 D27 -0.54116 0.00004 0.00058 -0.00013 0.00044 -0.54072 D28 -2.69603 -0.00003 0.00097 -0.00021 0.00077 -2.69526 D29 2.69422 0.00006 0.00019 0.00187 0.00205 2.69627 D30 0.53934 -0.00001 0.00058 0.00179 0.00238 0.54173 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-1.364063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055424 0.005253 -0.013572 2 6 0 -0.020253 -0.004950 1.382541 3 6 0 1.210366 0.006935 2.041079 4 6 0 2.397807 0.010144 1.307020 5 6 0 2.375757 0.030313 -0.092230 6 6 0 1.131633 0.008692 -0.740338 7 1 0 1.093204 0.009435 -1.828512 8 7 0 3.574665 -0.041726 -0.834970 9 1 0 4.358680 0.382665 -0.347979 10 1 0 3.486698 0.382985 -1.753560 11 1 0 3.351766 0.012371 1.831824 12 1 0 1.250834 -0.000354 3.129950 13 8 0 -1.230157 -0.011070 2.043455 14 1 0 -1.052742 -0.026022 2.999959 15 1 0 -1.019377 -0.003925 -0.514914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396593 0.000000 3 C 2.413258 1.395793 0.000000 4 C 2.786096 2.419287 1.396018 0.000000 5 C 2.432583 2.813727 2.430985 1.399569 0.000000 6 C 1.391871 2.415293 2.782531 2.407255 1.402982 7 H 2.147876 3.398655 3.871364 3.396108 2.158716 8 N 3.722156 4.223996 3.723430 2.444547 1.412173 9 H 4.442812 4.724405 3.969968 2.592839 2.030158 10 H 3.964451 4.720629 4.440989 3.269839 2.029430 11 H 3.874853 3.401863 2.151606 1.088789 2.157522 12 H 3.404125 2.160815 1.089647 2.153771 3.413039 13 O 2.368887 1.378663 2.440591 3.702015 4.191120 14 H 3.174427 1.918988 2.458088 3.843649 4.617295 15 H 1.086569 2.144431 3.391898 3.872569 3.421516 6 7 8 9 10 6 C 0.000000 7 H 1.088853 0.000000 8 N 2.445384 2.673460 0.000000 9 H 3.272252 3.604803 1.015848 0.000000 10 H 2.590956 2.423628 1.015837 1.654089 0.000000 11 H 3.397797 4.301066 2.676641 2.429513 3.607013 12 H 3.872133 4.960976 4.595921 4.679893 5.384674 13 O 3.650746 4.515590 5.601124 6.091722 6.068059 14 H 4.331572 5.283982 6.009977 6.376456 6.585571 15 H 2.162826 2.487713 4.605332 5.394517 4.689206 11 12 13 14 15 11 H 0.000000 12 H 2.469658 0.000000 13 O 4.586868 2.708487 0.000000 14 H 4.556940 2.307383 0.972933 0.000000 15 H 4.961284 4.294054 2.567047 3.515101 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704722 1.216853 0.002312 2 6 0 -1.416137 0.015040 0.000112 3 6 0 -0.722744 -1.196338 0.002756 4 6 0 0.673181 -1.204621 -0.011171 5 6 0 1.397502 -0.007120 0.000835 6 6 0 0.687009 1.202594 -0.011337 7 1 0 1.232086 2.145177 -0.016712 8 7 0 2.806829 -0.014086 -0.088509 9 1 0 3.217896 -0.843251 0.330368 10 1 0 3.225111 0.810822 0.331600 11 1 0 1.203005 -2.155791 -0.016021 12 1 0 -1.266543 -2.140590 0.001569 13 8 0 -2.792306 0.097236 0.010930 14 1 0 -3.149886 -0.807536 -0.000182 15 1 0 -1.255554 2.153450 0.000461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5653513 1.4723765 1.1660560 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8605993739 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000001 -0.000003 Ang= 0.00 deg. 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) = -360.578979974 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237278791D-01 E2= -0.1486369737D+00 alpha-beta T2 = 0.2716708223D+00 E2= -0.8049361607D+00 beta-beta T2 = 0.5237278791D-01 E2= -0.1486369737D+00 ANorm= 0.1173207739D+01 E2 = -0.1102210108D+01 EUMP2 = -0.36168119008202D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.60D-03 Max=8.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=7.09D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.03D-05 Max=6.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.23D-06 Max=3.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-07 Max=9.98D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=5.84D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=3.92D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.15D-09 Max=1.69D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.26D-09 Max=5.21D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.79D-10 Max=5.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-10 Max=1.64D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.03D-11 Max=5.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000192294 0.000093191 0.000020588 2 6 -0.000015412 -0.000111508 -0.000012201 3 6 0.000061941 0.000133398 0.000120876 4 6 0.000014068 -0.000110116 0.000158123 5 6 0.000332004 0.000104513 -0.000312939 6 6 0.000043799 -0.000103235 -0.000092776 7 1 -0.000005833 0.000013557 0.000024880 8 7 -0.000234025 0.000127070 0.000128375 9 1 -0.000040987 -0.000074464 -0.000007407 10 1 -0.000002878 -0.000054274 0.000045496 11 1 -0.000030459 0.000026573 -0.000012953 12 1 -0.000004791 -0.000045794 -0.000038764 13 8 0.000026347 0.000048374 -0.000051982 14 1 -0.000005151 -0.000016208 0.000027211 15 1 0.000053670 -0.000031078 0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332004 RMS 0.000104278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323391 RMS 0.000052740 Search for a local minimum. Step number 7 out of a maximum of 77 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= -1.84D-06 DEPred=-1.36D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 8.4853D-01 4.4270D-02 Trust test= 1.35D+00 RLast= 1.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00669 0.02008 0.02222 0.02379 0.02729 Eigenvalues --- 0.02820 0.02840 0.02843 0.02848 0.02851 Eigenvalues --- 0.02948 0.04084 0.15600 0.15997 0.15998 Eigenvalues --- 0.16003 0.16015 0.16362 0.17538 0.22021 Eigenvalues --- 0.23292 0.24115 0.24874 0.25104 0.33263 Eigenvalues --- 0.33288 0.33298 0.33949 0.44423 0.44531 Eigenvalues --- 0.50411 0.50769 0.52866 0.53956 0.55202 Eigenvalues --- 0.55999 0.57077 0.60194 0.63356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.19281883D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21440 -1.38859 -0.14382 0.42032 -0.10231 Iteration 1 RMS(Cart)= 0.00074057 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 0.00003 -0.00004 0.00003 -0.00001 2.63917 R2 2.63025 0.00010 0.00039 -0.00014 0.00026 2.63051 R3 2.05332 -0.00005 -0.00012 0.00000 -0.00011 2.05321 R4 2.63767 0.00007 0.00037 -0.00012 0.00025 2.63791 R5 2.60530 -0.00003 -0.00034 0.00018 -0.00016 2.60513 R6 2.63809 0.00000 0.00007 -0.00011 -0.00004 2.63805 R7 2.05914 -0.00004 -0.00014 0.00007 -0.00007 2.05906 R8 2.64480 0.00017 0.00038 0.00001 0.00039 2.64519 R9 2.05751 -0.00003 -0.00012 0.00006 -0.00006 2.05745 R10 2.65125 0.00005 0.00011 -0.00003 0.00008 2.65133 R11 2.66862 -0.00032 -0.00048 -0.00031 -0.00079 2.66783 R12 2.05763 -0.00002 -0.00013 0.00009 -0.00004 2.05759 R13 1.91968 -0.00007 -0.00020 0.00000 -0.00020 1.91948 R14 1.91965 -0.00006 -0.00022 0.00004 -0.00019 1.91947 R15 1.83858 0.00003 0.00005 -0.00002 0.00003 1.83861 A1 2.09499 -0.00002 -0.00006 0.00000 -0.00005 2.09493 A2 2.07547 0.00003 0.00035 -0.00005 0.00030 2.07577 A3 2.11263 -0.00001 -0.00035 0.00005 -0.00030 2.11233 A4 2.08723 0.00005 -0.00010 0.00011 0.00001 2.08724 A5 2.04559 -0.00005 0.00003 -0.00004 -0.00001 2.04558 A6 2.15029 0.00000 0.00004 -0.00008 -0.00003 2.15026 A7 2.09656 -0.00002 0.00007 -0.00011 -0.00004 2.09652 A8 2.09920 0.00001 -0.00022 0.00013 -0.00009 2.09910 A9 2.08734 0.00002 0.00010 -0.00003 0.00007 2.08741 A10 2.10870 0.00001 0.00005 0.00001 0.00007 2.10877 A11 2.08497 -0.00001 -0.00016 0.00004 -0.00012 2.08485 A12 2.08940 0.00000 0.00005 -0.00006 0.00000 2.08940 A13 2.06644 -0.00001 -0.00028 0.00008 -0.00021 2.06623 A14 2.10799 0.00001 0.00011 -0.00005 0.00005 2.10804 A15 2.10494 0.00000 0.00001 -0.00004 -0.00005 2.10489 A16 2.11194 0.00000 0.00019 -0.00011 0.00008 2.11202 A17 2.08487 -0.00001 -0.00022 0.00006 -0.00016 2.08471 A18 2.08627 0.00001 -0.00001 0.00004 0.00003 2.08631 A19 1.96252 0.00001 0.00041 0.00003 0.00041 1.96293 A20 1.96141 0.00002 0.00028 0.00022 0.00048 1.96190 A21 1.90251 0.00003 0.00078 -0.00008 0.00066 1.90318 A22 1.88739 0.00002 0.00016 0.00003 0.00019 1.88758 D1 0.01531 0.00002 0.00279 0.00024 0.00304 0.01835 D2 -3.13899 0.00000 0.00061 0.00001 0.00062 -3.13836 D3 -3.14134 -0.00001 -0.00056 0.00014 -0.00042 3.14143 D4 -0.01245 -0.00002 -0.00274 -0.00009 -0.00283 -0.01528 D5 -0.02351 -0.00002 -0.00281 -0.00030 -0.00311 -0.02661 D6 3.13397 -0.00001 -0.00052 0.00026 -0.00026 3.13371 D7 3.13347 0.00001 0.00060 -0.00019 0.00042 3.13388 D8 0.00776 0.00002 0.00289 0.00037 0.00326 0.01102 D9 -0.01552 -0.00002 -0.00284 -0.00029 -0.00313 -0.01865 D10 3.14107 0.00001 0.00085 0.00004 0.00089 -3.14122 D11 3.13958 0.00000 -0.00053 -0.00004 -0.00057 3.13901 D12 0.01298 0.00003 0.00317 0.00029 0.00346 0.01644 D13 3.13281 -0.00001 -0.00022 -0.00047 -0.00069 3.13212 D14 -0.02199 -0.00002 -0.00249 -0.00071 -0.00319 -0.02518 D15 0.02392 0.00002 0.00291 0.00039 0.00329 0.02721 D16 -3.13413 0.00000 0.00014 -0.00028 -0.00014 -3.13427 D17 -3.13257 -0.00001 -0.00077 0.00006 -0.00071 -3.13328 D18 -0.00744 -0.00003 -0.00353 -0.00061 -0.00414 -0.01158 D19 -0.03124 -0.00002 -0.00282 -0.00044 -0.00326 -0.03450 D20 -3.07950 0.00001 -0.00048 -0.00028 -0.00076 -3.08025 D21 3.12686 0.00000 -0.00005 0.00023 0.00018 3.12704 D22 0.07860 0.00002 0.00230 0.00039 0.00268 0.08128 D23 0.03110 0.00002 0.00278 0.00039 0.00317 0.03427 D24 -3.12639 0.00001 0.00049 -0.00017 0.00032 -3.12607 D25 3.07953 -0.00001 0.00045 0.00024 0.00068 3.08021 D26 -0.07796 -0.00002 -0.00185 -0.00032 -0.00217 -0.08013 D27 -0.54072 0.00002 0.00069 0.00036 0.00106 -0.53966 D28 -2.69526 -0.00003 -0.00076 0.00027 -0.00050 -2.69576 D29 2.69627 0.00005 0.00310 0.00051 0.00363 2.69990 D30 0.54173 0.00000 0.00165 0.00043 0.00206 0.54379 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003532 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-3.585844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055577 0.006054 -0.013525 2 6 0 -0.020304 -0.005137 1.382575 3 6 0 1.210447 0.008090 2.041118 4 6 0 2.397822 0.009833 1.306992 5 6 0 2.375806 0.031142 -0.092450 6 6 0 1.131575 0.008143 -0.740400 7 1 0 1.092944 0.009428 -1.828543 8 7 0 3.574261 -0.041433 -0.835069 9 1 0 4.359082 0.380796 -0.347712 10 1 0 3.487010 0.383530 -1.753502 11 1 0 3.351722 0.013260 1.831828 12 1 0 1.250894 -0.000793 3.129941 13 8 0 -1.230089 -0.010593 2.043532 14 1 0 -1.052799 -0.026996 3.000054 15 1 0 -1.019336 -0.004578 -0.515083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396590 0.000000 3 C 2.413375 1.395923 0.000000 4 C 2.786206 2.419353 1.395996 0.000000 5 C 2.432793 2.813957 2.431194 1.399777 0.000000 6 C 1.392006 2.415372 2.782636 2.407322 1.403025 7 H 2.147883 3.398649 3.871445 3.396217 2.158756 8 N 3.721950 4.223761 3.723241 2.444394 1.411752 9 H 4.443121 4.724601 3.969801 2.592720 2.029975 10 H 3.964837 4.720942 4.441040 3.269955 2.029297 11 H 3.874928 3.401871 2.151485 1.088756 2.157678 12 H 3.404158 2.160845 1.089610 2.153764 3.413246 13 O 2.368806 1.378577 2.440608 3.701979 4.191258 14 H 3.174461 1.919052 2.458265 3.843774 4.617606 15 H 1.086510 2.144567 3.392087 3.872613 3.421532 6 7 8 9 10 6 C 0.000000 7 H 1.088829 0.000000 8 N 2.445022 2.673296 0.000000 9 H 3.272594 3.605334 1.015745 0.000000 10 H 2.591402 2.424280 1.015739 1.654316 0.000000 11 H 3.397857 4.301210 2.676725 2.429043 3.606937 12 H 3.872190 4.961010 4.595758 4.679798 5.384787 13 O 3.650766 4.515513 5.600810 6.091803 6.068264 14 H 4.331711 5.284022 6.009830 6.376698 6.585946 15 H 2.162718 2.487388 4.604876 5.394803 4.689506 11 12 13 14 15 11 H 0.000000 12 H 2.469569 0.000000 13 O 4.586761 2.708442 0.000000 14 H 4.556992 2.307501 0.972951 0.000000 15 H 4.961296 4.294200 2.567287 3.515367 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704784 1.216889 0.002937 2 6 0 -1.416175 0.015067 -0.000361 3 6 0 -0.722715 -1.196419 0.003563 4 6 0 0.673173 -1.204673 -0.011781 5 6 0 1.397695 -0.007064 0.001473 6 6 0 0.687069 1.202609 -0.012015 7 1 0 1.232009 2.145247 -0.016762 8 7 0 2.806570 -0.013952 -0.088352 9 1 0 3.218046 -0.843902 0.328313 10 1 0 3.225402 0.810394 0.332074 11 1 0 1.202900 -2.155864 -0.015478 12 1 0 -1.266569 -2.140593 0.000697 13 8 0 -2.792254 0.097226 0.011077 14 1 0 -3.150010 -0.807475 -0.001561 15 1 0 -1.255311 2.153593 -0.000326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649885 1.4724371 1.1660732 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8615957634 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.35D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000002 0.000003 Ang= 0.00 deg. 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) = -360.578960089 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 29 to 29 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237583809D-01 E2= -0.1486420097D+00 alpha-beta T2 = 0.2716808556D+00 E2= -0.8049469210D+00 beta-beta T2 = 0.5237583809D-01 E2= -0.1486420097D+00 ANorm= 0.1173214615D+01 E2 = -0.1102230940D+01 EUMP2 = -0.36168119102941D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.03D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=3.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.64D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.23D-06 Max=3.92D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-07 Max=9.99D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=5.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=3.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.11D-09 Max=1.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.24D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.77D-10 Max=6.11D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-10 Max=1.64D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.04D-11 Max=5.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000022013 -0.000006126 -0.000021286 2 6 0.000097511 -0.000008005 -0.000002147 3 6 -0.000033112 0.000009993 0.000021000 4 6 -0.000008362 -0.000009865 0.000020766 5 6 0.000091069 0.000007013 -0.000061211 6 6 -0.000023220 -0.000010471 -0.000000330 7 1 0.000004948 0.000001847 0.000009554 8 7 -0.000084993 0.000033508 0.000044155 9 1 0.000008070 -0.000018702 -0.000000460 10 1 0.000007299 -0.000008716 0.000000232 11 1 -0.000003809 0.000006513 -0.000010136 12 1 0.000001252 -0.000003559 -0.000014987 13 8 -0.000046270 0.000015601 -0.000001670 14 1 0.000006258 -0.000009992 0.000003353 15 1 0.000005373 0.000000960 0.000013168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097511 RMS 0.000029674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082524 RMS 0.000014547 Search for a local minimum. Step number 8 out of a maximum of 77 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 8 DE= -9.47D-07 DEPred=-3.59D-07 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00609 0.02011 0.02212 0.02509 0.02729 Eigenvalues --- 0.02796 0.02840 0.02845 0.02849 0.02854 Eigenvalues --- 0.02881 0.03598 0.15655 0.15996 0.16000 Eigenvalues --- 0.16001 0.16021 0.16566 0.17751 0.22104 Eigenvalues --- 0.23112 0.24209 0.24862 0.25088 0.33263 Eigenvalues --- 0.33289 0.33300 0.33825 0.42577 0.44425 Eigenvalues --- 0.45889 0.50435 0.50876 0.53344 0.54817 Eigenvalues --- 0.56226 0.56347 0.57380 0.63505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.88674000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19525 -0.22087 -0.01365 0.03913 0.00013 Iteration 1 RMS(Cart)= 0.00024099 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 0.00000 0.00000 -0.00002 -0.00001 2.63916 R2 2.63051 -0.00001 0.00007 -0.00006 0.00001 2.63052 R3 2.05321 -0.00001 -0.00004 0.00000 -0.00004 2.05317 R4 2.63791 -0.00003 0.00004 -0.00007 -0.00003 2.63788 R5 2.60513 0.00004 -0.00002 0.00008 0.00006 2.60520 R6 2.63805 0.00000 0.00000 -0.00001 -0.00001 2.63804 R7 2.05906 -0.00001 -0.00003 -0.00001 -0.00005 2.05902 R8 2.64519 0.00002 0.00011 -0.00003 0.00008 2.64527 R9 2.05745 -0.00001 -0.00002 0.00000 -0.00002 2.05743 R10 2.65133 0.00001 0.00003 0.00000 0.00003 2.65137 R11 2.66783 -0.00008 -0.00025 -0.00004 -0.00029 2.66754 R12 2.05759 -0.00001 -0.00001 -0.00002 -0.00003 2.05756 R13 1.91948 0.00000 -0.00005 0.00002 -0.00003 1.91945 R14 1.91947 0.00000 -0.00005 0.00001 -0.00004 1.91943 R15 1.83861 0.00000 0.00001 0.00000 0.00001 1.83862 A1 2.09493 -0.00001 -0.00003 -0.00001 -0.00004 2.09490 A2 2.07577 -0.00001 0.00006 -0.00007 -0.00001 2.07576 A3 2.11233 0.00001 -0.00003 0.00008 0.00004 2.11237 A4 2.08724 0.00003 0.00006 0.00002 0.00008 2.08731 A5 2.04558 -0.00003 -0.00007 -0.00003 -0.00010 2.04548 A6 2.15026 0.00001 0.00001 0.00001 0.00002 2.15028 A7 2.09652 -0.00001 -0.00004 -0.00002 -0.00006 2.09646 A8 2.09910 0.00001 0.00000 0.00003 0.00003 2.09913 A9 2.08741 0.00001 0.00003 -0.00001 0.00002 2.08743 A10 2.10877 0.00001 0.00003 0.00002 0.00005 2.10882 A11 2.08485 0.00000 -0.00001 0.00004 0.00002 2.08487 A12 2.08940 -0.00001 -0.00002 -0.00006 -0.00008 2.08932 A13 2.06623 -0.00001 -0.00004 -0.00002 -0.00006 2.06617 A14 2.10804 0.00000 0.00000 0.00001 0.00001 2.10804 A15 2.10489 0.00001 0.00001 0.00002 0.00002 2.10491 A16 2.11202 0.00000 0.00001 0.00001 0.00002 2.11204 A17 2.08471 0.00001 -0.00002 0.00003 0.00001 2.08472 A18 2.08631 0.00000 0.00000 -0.00004 -0.00003 2.08627 A19 1.96293 0.00002 0.00014 0.00017 0.00031 1.96324 A20 1.96190 0.00002 0.00015 0.00016 0.00031 1.96221 A21 1.90318 0.00000 0.00017 0.00007 0.00024 1.90342 A22 1.88758 -0.00001 0.00002 -0.00008 -0.00006 1.88752 D1 0.01835 0.00000 0.00027 0.00004 0.00030 0.01865 D2 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D3 3.14143 0.00000 -0.00009 0.00008 -0.00001 3.14142 D4 -0.01528 0.00000 -0.00035 0.00004 -0.00031 -0.01559 D5 -0.02661 0.00000 -0.00030 -0.00002 -0.00032 -0.02693 D6 3.13371 0.00000 -0.00008 0.00007 -0.00001 3.13370 D7 3.13388 0.00000 0.00006 -0.00006 0.00000 3.13389 D8 0.01102 0.00000 0.00028 0.00003 0.00031 0.01134 D9 -0.01865 0.00000 -0.00028 -0.00005 -0.00033 -0.01898 D10 -3.14122 0.00000 0.00017 -0.00004 0.00013 -3.14109 D11 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D12 0.01644 0.00000 0.00045 0.00000 0.00045 0.01690 D13 3.13212 -0.00001 -0.00013 -0.00037 -0.00050 3.13162 D14 -0.02518 -0.00001 -0.00040 -0.00041 -0.00081 -0.02600 D15 0.02721 0.00000 0.00033 0.00005 0.00038 0.02759 D16 -3.13427 0.00000 0.00003 -0.00011 -0.00008 -3.13436 D17 -3.13328 0.00000 -0.00012 0.00004 -0.00009 -3.13336 D18 -0.01158 0.00000 -0.00043 -0.00012 -0.00055 -0.01212 D19 -0.03450 0.00000 -0.00035 -0.00003 -0.00038 -0.03488 D20 -3.08025 0.00000 0.00006 -0.00007 -0.00001 -3.08026 D21 3.12704 0.00000 -0.00004 0.00013 0.00008 3.12712 D22 0.08128 0.00001 0.00036 0.00009 0.00045 0.08174 D23 0.03427 0.00000 0.00033 0.00002 0.00035 0.03462 D24 -3.12607 0.00000 0.00011 -0.00007 0.00004 -3.12603 D25 3.08021 0.00000 -0.00008 0.00005 -0.00002 3.08019 D26 -0.08013 0.00000 -0.00029 -0.00004 -0.00033 -0.08046 D27 -0.53966 0.00001 0.00023 0.00046 0.00069 -0.53896 D28 -2.69576 -0.00001 -0.00022 0.00012 -0.00010 -2.69587 D29 2.69990 0.00002 0.00065 0.00043 0.00108 2.70098 D30 0.54379 0.00000 0.00020 0.00009 0.00028 0.54407 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-4.693526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.392 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(2,13) 1.3786 -DE/DX = 0.0 ! ! R6 R(3,4) 1.396 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3998 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.403 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4118 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0157 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0157 -DE/DX = 0.0 ! ! R15 R(13,14) 0.973 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0309 -DE/DX = 0.0 ! ! A2 A(2,1,15) 118.9329 -DE/DX = 0.0 ! ! A3 A(6,1,15) 121.0275 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5899 -DE/DX = 0.0 ! ! A5 A(1,2,13) 117.2033 -DE/DX = 0.0 ! ! A6 A(3,2,13) 123.2008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1216 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2698 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5997 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8235 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.4529 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.7138 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.3862 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7816 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6011 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.0096 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.4453 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.5365 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.4674 -DE/DX = 0.0 ! ! A20 A(5,8,10) 112.4084 -DE/DX = 0.0 ! ! A21 A(9,8,10) 109.0441 -DE/DX = 0.0 ! ! A22 A(2,13,14) 108.1503 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.0512 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.815 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.9906 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -0.8755 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5248 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5485 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 179.5584 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.6316 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.0686 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9786 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.852 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.942 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 179.4574 -DE/DX = 0.0 ! ! D14 D(3,2,13,14) -1.4427 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.5593 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.5806 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.5235 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.6633 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -1.9765 -DE/DX = 0.0 ! ! D20 D(3,4,5,8) -176.4856 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 179.1663 -DE/DX = 0.0 ! ! D22 D(11,4,5,8) 4.6572 -DE/DX = 0.0 ! ! D23 D(4,5,6,1) 1.9637 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -179.1106 -DE/DX = 0.0 ! ! D25 D(8,5,6,1) 176.483 -DE/DX = 0.0 ! ! D26 D(8,5,6,7) -4.5912 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) -30.92 -DE/DX = 0.0 ! ! D28 D(4,5,8,10) -154.4559 -DE/DX = 0.0 ! ! D29 D(6,5,8,9) 154.6927 -DE/DX = 0.0 ! ! D30 D(6,5,8,10) 31.1568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055577 0.006054 -0.013525 2 6 0 -0.020304 -0.005137 1.382575 3 6 0 1.210447 0.008090 2.041118 4 6 0 2.397822 0.009833 1.306992 5 6 0 2.375806 0.031142 -0.092450 6 6 0 1.131575 0.008143 -0.740400 7 1 0 1.092944 0.009428 -1.828543 8 7 0 3.574261 -0.041433 -0.835069 9 1 0 4.359082 0.380796 -0.347712 10 1 0 3.487010 0.383530 -1.753502 11 1 0 3.351722 0.013260 1.831828 12 1 0 1.250894 -0.000793 3.129941 13 8 0 -1.230089 -0.010593 2.043532 14 1 0 -1.052799 -0.026996 3.000054 15 1 0 -1.019336 -0.004578 -0.515083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396590 0.000000 3 C 2.413375 1.395923 0.000000 4 C 2.786206 2.419353 1.395996 0.000000 5 C 2.432793 2.813957 2.431194 1.399777 0.000000 6 C 1.392006 2.415372 2.782636 2.407322 1.403025 7 H 2.147883 3.398649 3.871445 3.396217 2.158756 8 N 3.721950 4.223761 3.723241 2.444394 1.411752 9 H 4.443121 4.724601 3.969801 2.592720 2.029975 10 H 3.964837 4.720942 4.441040 3.269955 2.029297 11 H 3.874928 3.401871 2.151485 1.088756 2.157678 12 H 3.404158 2.160845 1.089610 2.153764 3.413246 13 O 2.368806 1.378577 2.440608 3.701979 4.191258 14 H 3.174461 1.919052 2.458265 3.843774 4.617606 15 H 1.086510 2.144567 3.392087 3.872613 3.421532 6 7 8 9 10 6 C 0.000000 7 H 1.088829 0.000000 8 N 2.445022 2.673296 0.000000 9 H 3.272594 3.605334 1.015745 0.000000 10 H 2.591402 2.424280 1.015739 1.654316 0.000000 11 H 3.397857 4.301210 2.676725 2.429043 3.606937 12 H 3.872190 4.961010 4.595758 4.679798 5.384787 13 O 3.650766 4.515513 5.600810 6.091803 6.068264 14 H 4.331711 5.284022 6.009830 6.376698 6.585946 15 H 2.162718 2.487388 4.604876 5.394803 4.689506 11 12 13 14 15 11 H 0.000000 12 H 2.469569 0.000000 13 O 4.586761 2.708442 0.000000 14 H 4.556992 2.307501 0.972951 0.000000 15 H 4.961296 4.294200 2.567287 3.515367 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704784 1.216889 0.002937 2 6 0 -1.416175 0.015067 -0.000361 3 6 0 -0.722715 -1.196419 0.003563 4 6 0 0.673173 -1.204673 -0.011781 5 6 0 1.397695 -0.007064 0.001473 6 6 0 0.687069 1.202609 -0.012015 7 1 0 1.232009 2.145247 -0.016762 8 7 0 2.806570 -0.013952 -0.088352 9 1 0 3.218046 -0.843902 0.328313 10 1 0 3.225402 0.810394 0.332074 11 1 0 1.202900 -2.155864 -0.015478 12 1 0 -1.266569 -2.140593 0.000697 13 8 0 -2.792254 0.097226 0.011077 14 1 0 -3.150010 -0.807475 -0.001561 15 1 0 -1.255311 2.153593 -0.000326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649885 1.4724371 1.1660732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58531 -15.56371 -11.28940 -11.26968 -11.23674 Alpha occ. eigenvalues -- -11.23320 -11.23221 -11.22994 -1.38598 -1.21400 Alpha occ. eigenvalues -- -1.11878 -1.01394 -0.97371 -0.84474 -0.80776 Alpha occ. eigenvalues -- -0.72305 -0.69037 -0.67194 -0.62618 -0.60017 Alpha occ. eigenvalues -- -0.58441 -0.57594 -0.55847 -0.53648 -0.51147 Alpha occ. eigenvalues -- -0.48719 -0.42819 -0.33781 -0.27669 Alpha virt. eigenvalues -- 0.13820 0.17578 0.22024 0.22759 0.25295 Alpha virt. eigenvalues -- 0.27311 0.31790 0.32311 0.35043 0.38053 Alpha virt. eigenvalues -- 0.42273 0.45748 0.52033 0.52717 0.54117 Alpha virt. eigenvalues -- 0.54625 0.71440 0.72474 0.73935 0.75293 Alpha virt. eigenvalues -- 0.77552 0.80568 0.83014 0.83737 0.83947 Alpha virt. eigenvalues -- 0.84075 0.87082 0.90057 0.91038 0.93061 Alpha virt. eigenvalues -- 0.97905 1.00562 1.02109 1.06322 1.10401 Alpha virt. eigenvalues -- 1.10645 1.11850 1.15975 1.16983 1.17255 Alpha virt. eigenvalues -- 1.18972 1.19586 1.21608 1.24781 1.25053 Alpha virt. eigenvalues -- 1.26318 1.29436 1.32533 1.41806 1.43787 Alpha virt. eigenvalues -- 1.44163 1.50602 1.51366 1.57626 1.62188 Alpha virt. eigenvalues -- 1.67365 1.71395 1.72684 1.74443 1.79439 Alpha virt. eigenvalues -- 1.79860 1.94788 2.03726 2.06259 2.07782 Alpha virt. eigenvalues -- 2.13996 2.15285 2.20362 2.21129 2.26086 Alpha virt. eigenvalues -- 2.28020 2.30703 2.32686 2.39012 2.41273 Alpha virt. eigenvalues -- 2.45158 2.48501 2.50547 2.58686 2.60459 Alpha virt. eigenvalues -- 2.63787 2.73859 2.76077 2.79581 2.80564 Alpha virt. eigenvalues -- 2.85043 2.93489 2.93823 2.99439 3.02099 Alpha virt. eigenvalues -- 3.09391 3.17354 3.22866 3.25860 3.31105 Alpha virt. eigenvalues -- 3.51136 3.80086 4.25801 4.36839 4.51641 Alpha virt. eigenvalues -- 4.54147 4.62760 4.75623 4.85876 5.17996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922693 0.577631 -0.057264 -0.031077 -0.041413 0.543802 2 C 0.577631 4.431936 0.555640 -0.038204 -0.023874 -0.045891 3 C -0.057264 0.555640 5.032812 0.506092 -0.041714 -0.032083 4 C -0.031077 -0.038204 0.506092 4.965918 0.578512 -0.045152 5 C -0.041413 -0.023874 -0.041714 0.578512 4.542966 0.565231 6 C 0.543802 -0.045891 -0.032083 -0.045152 0.565231 4.954178 7 H -0.024467 0.001926 0.000172 0.002862 -0.034399 0.377313 8 N 0.002139 0.000399 0.002597 -0.062314 0.290584 -0.061379 9 H -0.000090 -0.000004 0.000064 -0.005814 -0.031813 0.004113 10 H 0.000059 -0.000002 -0.000098 0.004086 -0.031651 -0.005766 11 H 0.000260 0.001036 -0.023264 0.375677 -0.032011 0.002730 12 H 0.002623 -0.034586 0.374389 -0.022135 0.001490 0.000287 13 O -0.046962 0.250214 -0.054500 0.003739 0.000064 0.002151 14 H 0.004434 -0.031553 0.000144 0.000502 -0.000012 -0.000151 15 H 0.374998 -0.027313 0.003615 -0.000013 0.001762 -0.027743 7 8 9 10 11 12 1 C -0.024467 0.002139 -0.000090 0.000059 0.000260 0.002623 2 C 0.001926 0.000399 -0.000004 -0.000002 0.001036 -0.034586 3 C 0.000172 0.002597 0.000064 -0.000098 -0.023264 0.374389 4 C 0.002862 -0.062314 -0.005814 0.004086 0.375677 -0.022135 5 C -0.034399 0.290584 -0.031813 -0.031651 -0.032011 0.001490 6 C 0.377313 -0.061379 0.004113 -0.005766 0.002730 0.000287 7 H 0.478663 -0.002019 -0.000079 0.002802 -0.000117 0.000009 8 N -0.002019 7.045450 0.331149 0.330845 -0.001981 -0.000073 9 H -0.000079 0.331149 0.372777 -0.024260 0.002804 -0.000004 10 H 0.002802 0.330845 -0.024260 0.372255 -0.000077 0.000002 11 H -0.000117 -0.001981 0.002804 -0.000077 0.478467 -0.001749 12 H 0.000009 -0.000073 -0.000004 0.000002 -0.001749 0.484666 13 O -0.000041 0.000000 0.000000 0.000000 -0.000034 -0.002359 14 H 0.000003 0.000000 0.000000 0.000000 -0.000007 0.004141 15 H -0.001966 -0.000062 0.000002 -0.000004 0.000009 -0.000106 13 14 15 1 C -0.046962 0.004434 0.374998 2 C 0.250214 -0.031553 -0.027313 3 C -0.054500 0.000144 0.003615 4 C 0.003739 0.000502 -0.000013 5 C 0.000064 -0.000012 0.001762 6 C 0.002151 -0.000151 -0.027743 7 H -0.000041 0.000003 -0.001966 8 N 0.000000 0.000000 -0.000062 9 H 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 -0.000004 11 H -0.000034 -0.000007 0.000009 12 H -0.002359 0.004141 -0.000106 13 O 8.354556 0.263331 -0.000125 14 H 0.263331 0.308460 -0.000152 15 H -0.000125 -0.000152 0.457187 Mulliken charges: 1 1 C -0.227365 2 C 0.382644 3 C -0.266602 4 C -0.232680 5 C 0.256277 6 C -0.231641 7 H 0.199337 8 N -0.875335 9 H 0.351155 10 H 0.351809 11 H 0.198257 12 H 0.193406 13 O -0.770035 14 H 0.450861 15 H 0.219913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007452 2 C 0.382644 3 C -0.073197 4 C -0.034423 5 C 0.256277 6 C -0.032304 8 N -0.172371 13 O -0.319174 Electronic spatial extent (au): = 975.7801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0596 Y= -1.4450 Z= 1.3729 Tot= 2.2573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3446 YY= -39.3959 ZZ= -51.7134 XY= 5.4369 XZ= 5.0256 YZ= -0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1400 YY= 5.0887 ZZ= -7.2288 XY= 5.4369 XZ= 5.0256 YZ= -0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8964 YYY= -0.5336 ZZZ= 1.3043 XYY= -1.0572 XXY= -18.4351 XXZ= 16.2874 XZZ= -3.7339 YZZ= -0.0313 YYZ= 0.8256 XYZ= -0.0756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.6272 YYYY= -276.8183 ZZZZ= -53.5602 XXXY= 62.1757 XXXZ= 56.9629 YYYX= 3.6414 YYYZ= -0.0509 ZZZX= 4.4210 ZZZY= -0.0049 XXYY= -153.6943 XXZZ= -166.8614 YYZZ= -66.5164 XXYZ= -0.1371 YYXZ= 3.3278 ZZXY= 0.7323 N-N= 3.438615957634D+02 E-N=-1.531357590415D+03 KE= 3.596914018628D+02 B after Tr= -0.002313 0.000083 0.003602 Rot= 1.000000 -0.000446 -0.000680 -0.000409 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,2,B12,1,A11,6,D10,0 H,13,B13,2,A12,1,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39658997 B2=1.39592307 B3=1.395996 B4=1.39977673 B5=1.39200644 B6=1.08882945 B7=1.41175248 B8=1.01574505 B9=1.01573876 B10=1.08875629 B11=1.08960975 B12=1.37857728 B13=0.97295103 B14=1.08651024 A1=119.58989157 A2=120.12161623 A3=120.82352064 A4=120.03091244 A5=119.44529937 A6=120.60114542 A7=112.46744462 A8=112.40838519 A9=119.71379652 A10=119.59965214 A11=117.20326186 A12=108.15034404 A13=118.93290697 D1=-1.06863937 D2=1.55926944 D3=1.05118537 D4=179.54847576 D5=176.48303921 D6=154.69269767 D7=31.15675559 D8=179.16625897 D9=-179.52346094 D10=-179.81495741 D11=179.45740842 D12=179.99062369 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C6H7N1O1\ZDANOVSKAIA\11-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\4-aminophenol\\0, 1\C,-0.0547133561,0.0064523868,-0.0151291157\C,-0.0194404582,-0.004738 7474,1.3809704962\C,1.2113099968,0.0084883478,2.0395140293\C,2.3986852 896,0.0102310509,1.3053875344\C,2.3766694657,0.0315407415,-0.094053820 3\C,1.1324386806,0.0085416502,-0.7420043499\H,1.0938073718,0.009826329 3,-1.8301475082\N,3.57512438,-0.0410343888,-0.8366733322\H,4.359944978 9,0.3811948926,-0.3493160963\H,3.4878733581,0.3839282455,-1.7551063738 \H,3.3525853536,0.0136581861,1.8302238768\H,1.2517576299,-0.0003941322 ,3.1283365598\O,-1.22922568,-0.0101945431,2.0419283424\H,-1.0519355301 ,-0.026597893,2.9984495561\H,-1.0184723383,-0.0041796088,-0.516686766\ \Version=EM64L-G09RevD.01\State=1-A\HF=-360.5789601\MP2=-361.681191\RM SD=3.490e-09\RMSF=2.967e-05\Dipole=0.6205752,0.5317635,0.2655671\PG=C0 1 [X(C6H7N1O1)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 1 hours 3 minutes 0.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:47:42 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" ------------- 4-aminophenol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0555767999,0.0060539829,-0.013525086 C,0,-0.020303902,-0.0051371513,1.382574526 C,0,1.210446553,0.0080899439,2.041118059 C,0,2.3978218458,0.009832647,1.3069915641 C,0,2.3758060219,0.0311423376,-0.0924497906 C,0,1.1315752368,0.0081432463,-0.7404003202 H,0,1.0929439281,0.0094279254,-1.8285434784 N,0,3.5742609363,-0.0414327927,-0.8350693025 H,0,4.3590815351,0.3807964887,-0.3477120665 H,0,3.4870099144,0.3835298416,-1.753502344 H,0,3.3517219099,0.0132597822,1.8318279065 H,0,1.2508941862,-0.0007925361,3.1299405895 O,0,-1.2300891237,-0.010592947,2.0435323721 H,0,-1.0527989739,-0.0269962969,3.0000535858 H,0,-1.0193357821,-0.0045780127,-0.5150827363 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.392 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3959 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.3786 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.396 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3998 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.403 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4118 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0157 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0157 calculate D2E/DX2 analytically ! ! R15 R(13,14) 0.973 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0309 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 118.9329 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 121.0275 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5899 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 117.2033 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 123.2008 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1216 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2698 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5997 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8235 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.4529 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.7138 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.3862 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.6011 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.0096 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.4453 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.5365 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.4674 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 112.4084 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 109.0441 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 108.1503 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0512 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.815 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 179.9906 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) -0.8755 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5248 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.5485 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 179.5584 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.6316 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.0686 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9786 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.852 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.942 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 179.4574 calculate D2E/DX2 analytically ! ! D14 D(3,2,13,14) -1.4427 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.5593 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -179.5806 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.5235 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.6633 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -1.9765 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,8) -176.4856 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 179.1663 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,8) 4.6572 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,1) 1.9637 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -179.1106 calculate D2E/DX2 analytically ! ! D25 D(8,5,6,1) 176.483 calculate D2E/DX2 analytically ! ! D26 D(8,5,6,7) -4.5912 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -30.92 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,10) -154.4559 calculate D2E/DX2 analytically ! ! D29 D(6,5,8,9) 154.6927 calculate D2E/DX2 analytically ! ! D30 D(6,5,8,10) 31.1568 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055577 0.006054 -0.013525 2 6 0 -0.020304 -0.005137 1.382575 3 6 0 1.210447 0.008090 2.041118 4 6 0 2.397822 0.009833 1.306992 5 6 0 2.375806 0.031142 -0.092450 6 6 0 1.131575 0.008143 -0.740400 7 1 0 1.092944 0.009428 -1.828543 8 7 0 3.574261 -0.041433 -0.835069 9 1 0 4.359082 0.380796 -0.347712 10 1 0 3.487010 0.383530 -1.753502 11 1 0 3.351722 0.013260 1.831828 12 1 0 1.250894 -0.000793 3.129941 13 8 0 -1.230089 -0.010593 2.043532 14 1 0 -1.052799 -0.026996 3.000054 15 1 0 -1.019336 -0.004578 -0.515083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396590 0.000000 3 C 2.413375 1.395923 0.000000 4 C 2.786206 2.419353 1.395996 0.000000 5 C 2.432793 2.813957 2.431194 1.399777 0.000000 6 C 1.392006 2.415372 2.782636 2.407322 1.403025 7 H 2.147883 3.398649 3.871445 3.396217 2.158756 8 N 3.721950 4.223761 3.723241 2.444394 1.411752 9 H 4.443121 4.724601 3.969801 2.592720 2.029975 10 H 3.964837 4.720942 4.441040 3.269955 2.029297 11 H 3.874928 3.401871 2.151485 1.088756 2.157678 12 H 3.404158 2.160845 1.089610 2.153764 3.413246 13 O 2.368806 1.378577 2.440608 3.701979 4.191258 14 H 3.174461 1.919052 2.458265 3.843774 4.617606 15 H 1.086510 2.144567 3.392087 3.872613 3.421532 6 7 8 9 10 6 C 0.000000 7 H 1.088829 0.000000 8 N 2.445022 2.673296 0.000000 9 H 3.272594 3.605334 1.015745 0.000000 10 H 2.591402 2.424280 1.015739 1.654316 0.000000 11 H 3.397857 4.301210 2.676725 2.429043 3.606937 12 H 3.872190 4.961010 4.595758 4.679798 5.384787 13 O 3.650766 4.515513 5.600810 6.091803 6.068264 14 H 4.331711 5.284022 6.009830 6.376698 6.585946 15 H 2.162718 2.487388 4.604876 5.394803 4.689506 11 12 13 14 15 11 H 0.000000 12 H 2.469569 0.000000 13 O 4.586761 2.708442 0.000000 14 H 4.556992 2.307501 0.972951 0.000000 15 H 4.961296 4.294200 2.567287 3.515367 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 -0.704784 1.216889 0.002937 2 6 0 -1.416175 0.015067 -0.000361 3 6 0 -0.722715 -1.196419 0.003563 4 6 0 0.673173 -1.204673 -0.011781 5 6 0 1.397695 -0.007064 0.001473 6 6 0 0.687069 1.202609 -0.012015 7 1 0 1.232009 2.145247 -0.016762 8 7 0 2.806570 -0.013952 -0.088352 9 1 0 3.218046 -0.843902 0.328313 10 1 0 3.225402 0.810394 0.332074 11 1 0 1.202900 -2.155864 -0.015478 12 1 0 -1.266569 -2.140593 0.000697 13 8 0 -2.792254 0.097226 0.011077 14 1 0 -3.150010 -0.807475 -0.001561 15 1 0 -1.255311 2.153593 -0.000326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649885 1.4724371 1.1660732 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8615957634 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 134 RedAO= T EigKep= 4.35D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/200411/Gau-4532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -360.578960089 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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: 9 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 126 NOA= 21 NOB= 21 NVA= 105 NVB= 105 Disk-based method using ON**2 memory for 21 occupieds at a time. Permanent disk used for amplitudes= 11488785 words. Estimated scratch disk usage= 97694188 words. Actual scratch disk usage= 89082860 words. GetIJB would need an additional 96213142 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 9 to 29 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237583819D-01 E2= -0.1486420099D+00 alpha-beta T2 = 0.2716808561D+00 E2= -0.8049469217D+00 beta-beta T2 = 0.5237583819D-01 E2= -0.1486420099D+00 ANorm= 0.1173214615D+01 E2 = -0.1102230941D+01 EUMP2 = -0.36168119103054D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 6.34D-15 2.08D-09 XBig12= 3.27D+01 3.70D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.34D-15 2.08D-09 XBig12= 1.57D+00 1.87D-01. 45 vectors produced by pass 2 Test12= 6.34D-15 2.08D-09 XBig12= 2.63D-02 2.59D-02. 45 vectors produced by pass 3 Test12= 6.34D-15 2.08D-09 XBig12= 2.36D-04 1.90D-03. 45 vectors produced by pass 4 Test12= 6.34D-15 2.08D-09 XBig12= 1.40D-06 1.41D-04. 45 vectors produced by pass 5 Test12= 6.34D-15 2.08D-09 XBig12= 7.70D-09 1.38D-05. 42 vectors produced by pass 6 Test12= 6.34D-15 2.08D-09 XBig12= 4.96D-11 1.14D-06. 4 vectors produced by pass 7 Test12= 6.34D-15 2.08D-09 XBig12= 2.55D-13 5.74D-08. 2 vectors produced by pass 8 Test12= 6.34D-15 2.08D-09 XBig12= 1.16D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 318 with 48 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 18544050 In DefCFB: NBatch= 1 ICI= 29 ICA=105 LFMax= 18 Large arrays: LIAPS= 218704080 LIARS= 42843150 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 33013623 LASXX= 29433376 LTotXX= 29433376 LenRXX= 59585401 LTotAB= 30152025 MaxLAS= 34869078 LenRXY= 0 NonZer= 89018777 LenScr= 135090176 LnRSAI= 34869078 LnScr1= 53839872 LExtra= 0 Total= 283384527 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 1753297 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 29. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5237583819D-01 E2= -0.1486420099D+00 alpha-beta T2 = 0.2716808561D+00 E2= -0.8049469217D+00 beta-beta T2 = 0.5237583819D-01 E2= -0.1486420099D+00 ANorm= 0.1659176020D+01 E2 = -0.1102230941D+01 EUMP2 = -0.36168119103054D+03 IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.61D-03 Max=8.41D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=1.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.03D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.36D-05 Max=3.35D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.64D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.23D-06 Max=3.92D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.58D-07 Max=9.99D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=5.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=3.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.11D-09 Max=1.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.24D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.77D-10 Max=6.11D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-10 Max=1.64D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=5.04D-11 Max=5.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 49497014 words for in-memory AO integral storage. DD1Dir will call FoFJK 22 times, MxPair= 40 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 40 IRICut= 50 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 40 NMatS0= 0 NMatT0= 20 NMatD0= 40 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.79% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58531 -15.56371 -11.28940 -11.26968 -11.23674 Alpha occ. eigenvalues -- -11.23320 -11.23221 -11.22994 -1.38598 -1.21400 Alpha occ. eigenvalues -- -1.11878 -1.01394 -0.97371 -0.84474 -0.80776 Alpha occ. eigenvalues -- -0.72305 -0.69037 -0.67194 -0.62618 -0.60017 Alpha occ. eigenvalues -- -0.58441 -0.57594 -0.55847 -0.53648 -0.51147 Alpha occ. eigenvalues -- -0.48719 -0.42819 -0.33781 -0.27669 Alpha virt. eigenvalues -- 0.13820 0.17578 0.22024 0.22759 0.25295 Alpha virt. eigenvalues -- 0.27311 0.31790 0.32311 0.35043 0.38053 Alpha virt. eigenvalues -- 0.42273 0.45748 0.52033 0.52717 0.54117 Alpha virt. eigenvalues -- 0.54625 0.71440 0.72474 0.73935 0.75293 Alpha virt. eigenvalues -- 0.77552 0.80568 0.83014 0.83737 0.83947 Alpha virt. eigenvalues -- 0.84075 0.87082 0.90057 0.91038 0.93061 Alpha virt. eigenvalues -- 0.97905 1.00562 1.02109 1.06322 1.10401 Alpha virt. eigenvalues -- 1.10645 1.11850 1.15975 1.16983 1.17255 Alpha virt. eigenvalues -- 1.18972 1.19586 1.21608 1.24781 1.25053 Alpha virt. eigenvalues -- 1.26318 1.29436 1.32533 1.41806 1.43787 Alpha virt. eigenvalues -- 1.44163 1.50602 1.51366 1.57626 1.62188 Alpha virt. eigenvalues -- 1.67365 1.71395 1.72684 1.74443 1.79439 Alpha virt. eigenvalues -- 1.79860 1.94788 2.03726 2.06259 2.07782 Alpha virt. eigenvalues -- 2.13996 2.15285 2.20362 2.21129 2.26086 Alpha virt. eigenvalues -- 2.28020 2.30703 2.32686 2.39012 2.41273 Alpha virt. eigenvalues -- 2.45158 2.48501 2.50547 2.58686 2.60459 Alpha virt. eigenvalues -- 2.63787 2.73859 2.76077 2.79581 2.80564 Alpha virt. eigenvalues -- 2.85043 2.93489 2.93823 2.99439 3.02099 Alpha virt. eigenvalues -- 3.09391 3.17354 3.22866 3.25860 3.31105 Alpha virt. eigenvalues -- 3.51136 3.80086 4.25801 4.36839 4.51641 Alpha virt. eigenvalues -- 4.54147 4.62760 4.75623 4.85876 5.17996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922693 0.577631 -0.057264 -0.031077 -0.041413 0.543802 2 C 0.577631 4.431936 0.555640 -0.038204 -0.023874 -0.045892 3 C -0.057264 0.555640 5.032812 0.506092 -0.041714 -0.032083 4 C -0.031077 -0.038204 0.506092 4.965918 0.578512 -0.045152 5 C -0.041413 -0.023874 -0.041714 0.578512 4.542966 0.565231 6 C 0.543802 -0.045892 -0.032083 -0.045152 0.565231 4.954178 7 H -0.024467 0.001926 0.000172 0.002862 -0.034399 0.377313 8 N 0.002139 0.000399 0.002597 -0.062314 0.290584 -0.061379 9 H -0.000090 -0.000004 0.000064 -0.005814 -0.031813 0.004113 10 H 0.000059 -0.000002 -0.000098 0.004086 -0.031651 -0.005766 11 H 0.000260 0.001036 -0.023264 0.375677 -0.032011 0.002730 12 H 0.002623 -0.034586 0.374389 -0.022135 0.001490 0.000287 13 O -0.046962 0.250214 -0.054500 0.003739 0.000064 0.002151 14 H 0.004434 -0.031553 0.000144 0.000502 -0.000012 -0.000151 15 H 0.374998 -0.027313 0.003615 -0.000013 0.001762 -0.027743 7 8 9 10 11 12 1 C -0.024467 0.002139 -0.000090 0.000059 0.000260 0.002623 2 C 0.001926 0.000399 -0.000004 -0.000002 0.001036 -0.034586 3 C 0.000172 0.002597 0.000064 -0.000098 -0.023264 0.374389 4 C 0.002862 -0.062314 -0.005814 0.004086 0.375677 -0.022135 5 C -0.034399 0.290584 -0.031813 -0.031651 -0.032011 0.001490 6 C 0.377313 -0.061379 0.004113 -0.005766 0.002730 0.000287 7 H 0.478663 -0.002019 -0.000079 0.002802 -0.000117 0.000009 8 N -0.002019 7.045450 0.331149 0.330845 -0.001981 -0.000073 9 H -0.000079 0.331149 0.372777 -0.024260 0.002804 -0.000004 10 H 0.002802 0.330845 -0.024260 0.372255 -0.000077 0.000002 11 H -0.000117 -0.001981 0.002804 -0.000077 0.478467 -0.001749 12 H 0.000009 -0.000073 -0.000004 0.000002 -0.001749 0.484666 13 O -0.000041 0.000000 0.000000 0.000000 -0.000034 -0.002359 14 H 0.000003 0.000000 0.000000 0.000000 -0.000007 0.004141 15 H -0.001966 -0.000062 0.000002 -0.000004 0.000009 -0.000106 13 14 15 1 C -0.046962 0.004434 0.374998 2 C 0.250214 -0.031553 -0.027313 3 C -0.054500 0.000144 0.003615 4 C 0.003739 0.000502 -0.000013 5 C 0.000064 -0.000012 0.001762 6 C 0.002151 -0.000151 -0.027743 7 H -0.000041 0.000003 -0.001966 8 N 0.000000 0.000000 -0.000062 9 H 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 -0.000004 11 H -0.000034 -0.000007 0.000009 12 H -0.002359 0.004141 -0.000106 13 O 8.354556 0.263331 -0.000125 14 H 0.263331 0.308460 -0.000152 15 H -0.000125 -0.000152 0.457187 Mulliken charges: 1 1 C -0.227365 2 C 0.382644 3 C -0.266602 4 C -0.232680 5 C 0.256277 6 C -0.231641 7 H 0.199337 8 N -0.875335 9 H 0.351155 10 H 0.351809 11 H 0.198257 12 H 0.193406 13 O -0.770035 14 H 0.450861 15 H 0.219913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007452 2 C 0.382644 3 C -0.073197 4 C -0.034423 5 C 0.256277 6 C -0.032304 8 N -0.172371 13 O -0.319174 APT charges: 1 1 C -0.057096 2 C 0.459715 3 C -0.077998 4 C -0.068695 5 C 0.367764 6 C -0.054902 7 H 0.030162 8 N -0.649483 9 H 0.182551 10 H 0.183910 11 H 0.029598 12 H 0.026504 13 O -0.724407 14 H 0.295582 15 H 0.056795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000301 2 C 0.459715 3 C -0.051494 4 C -0.039097 5 C 0.367764 6 C -0.024740 8 N -0.283022 13 O -0.428825 Electronic spatial extent (au): = 975.7801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0596 Y= -1.4450 Z= 1.3729 Tot= 2.2573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3446 YY= -39.3959 ZZ= -51.7134 XY= 5.4369 XZ= 5.0256 YZ= -0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1400 YY= 5.0887 ZZ= -7.2288 XY= 5.4369 XZ= 5.0256 YZ= -0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8964 YYY= -0.5336 ZZZ= 1.3043 XYY= -1.0572 XXY= -18.4351 XXZ= 16.2874 XZZ= -3.7339 YZZ= -0.0313 YYZ= 0.8256 XYZ= -0.0756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.6272 YYYY= -276.8183 ZZZZ= -53.5602 XXXY= 62.1757 XXXZ= 56.9629 YYYX= 3.6414 YYYZ= -0.0509 ZZZX= 4.4210 ZZZY= -0.0049 XXYY= -153.6943 XXZZ= -166.8614 YYZZ= -66.5164 XXYZ= -0.1371 YYXZ= 3.3278 ZZXY= 0.7323 N-N= 3.438615957634D+02 E-N=-1.531357590189D+03 KE= 3.596914017604D+02 Exact polarizability: 96.822 1.455 77.658 0.779 0.015 26.167 Approx polarizability: 82.816 0.462 76.968 0.320 0.027 29.856 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0002 0.0005 1.9025 2.0713 2.5243 Low frequencies --- 150.9199 212.1520 292.1873 Diagonal vibrational polarizability: 27.0919171 18.4426793 52.7416875 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 150.9199 212.1520 292.1873 Red. masses -- 5.0881 1.0720 1.1068 Frc consts -- 0.0683 0.0284 0.0557 IR Inten -- 2.3757 29.3712 129.3422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.02 5 6 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.01 7 1 0.00 0.00 0.20 -0.01 0.01 0.09 0.00 0.00 -0.01 8 7 -0.02 0.00 -0.31 0.00 -0.06 0.00 0.00 0.00 0.00 9 1 0.09 -0.01 -0.44 0.01 0.27 0.64 0.00 0.00 0.01 10 1 0.10 0.00 -0.41 -0.01 0.28 -0.64 0.00 0.00 0.01 11 1 0.00 0.00 0.20 0.01 0.01 -0.09 0.00 0.00 0.00 12 1 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.10 13 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.07 14 1 0.00 0.00 -0.39 0.01 -0.01 0.00 -0.01 0.01 -0.99 15 1 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 330.8283 336.1131 397.5829 Red. masses -- 3.7065 7.0758 3.6944 Frc consts -- 0.2390 0.4710 0.3441 IR Inten -- 4.1387 4.6562 2.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.00 0.00 0.00 0.33 0.00 0.00 -0.24 2 6 0.00 0.08 0.00 0.00 0.00 0.18 0.00 0.00 -0.03 3 6 0.03 0.12 0.00 0.00 0.00 0.32 0.00 0.00 0.26 4 6 -0.01 0.13 0.00 0.00 0.00 -0.31 0.00 0.00 -0.25 5 6 0.00 0.11 0.00 0.00 0.00 -0.18 0.00 -0.01 0.02 6 6 0.01 0.13 -0.01 0.00 -0.01 -0.31 0.00 0.00 0.24 7 1 -0.01 0.14 0.00 0.00 -0.01 -0.25 0.01 0.00 0.42 8 7 0.00 -0.26 0.00 0.03 0.00 0.16 0.00 0.01 0.00 9 1 -0.30 -0.42 -0.02 -0.11 0.01 0.32 0.01 -0.06 -0.16 10 1 0.30 -0.43 0.02 -0.12 -0.01 0.33 0.00 -0.06 0.14 11 1 0.01 0.14 -0.01 -0.01 0.00 -0.21 -0.01 0.00 -0.39 12 1 0.04 0.11 0.00 0.00 0.00 0.22 0.00 0.01 0.40 13 8 -0.02 -0.24 0.00 0.00 0.00 -0.20 0.00 -0.01 -0.01 14 1 0.24 -0.34 0.01 0.00 0.00 -0.11 0.01 -0.01 0.23 15 1 -0.02 0.12 0.00 0.01 0.00 0.25 0.00 0.01 -0.40 7 8 9 A A A Frequencies -- 434.6334 470.4871 473.0873 Red. masses -- 3.3247 6.7093 8.3951 Frc consts -- 0.3700 0.8750 1.1070 IR Inten -- 7.9621 2.9231 1.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.02 0.09 -0.15 -0.03 -0.12 -0.13 2 6 -0.01 0.17 0.00 0.16 0.01 0.36 -0.24 -0.01 0.30 3 6 -0.06 0.16 -0.01 0.01 -0.06 -0.12 -0.02 0.09 -0.11 4 6 -0.06 -0.11 0.00 -0.02 -0.09 0.12 0.04 0.11 0.11 5 6 0.01 -0.16 0.00 -0.17 -0.01 -0.34 0.24 0.01 -0.29 6 6 0.07 -0.13 0.00 -0.01 0.08 0.16 0.03 -0.09 0.14 7 1 0.21 -0.21 -0.02 0.10 0.01 -0.13 -0.13 0.00 -0.08 8 7 0.01 0.13 0.00 -0.19 0.01 0.06 0.34 -0.01 0.04 9 1 0.26 0.24 -0.03 -0.32 0.01 0.19 0.19 -0.01 0.18 10 1 -0.23 0.24 0.02 -0.34 0.00 0.20 0.21 -0.02 0.19 11 1 -0.22 -0.20 0.03 0.07 -0.03 -0.21 -0.10 0.02 -0.15 12 1 -0.20 0.24 -0.01 -0.11 0.00 0.18 0.14 -0.01 0.15 13 8 -0.03 -0.18 0.00 0.21 -0.02 -0.08 -0.31 0.02 -0.06 14 1 0.28 -0.31 0.00 0.22 -0.02 -0.19 -0.31 0.02 -0.16 15 1 0.24 0.25 0.00 -0.09 0.02 0.01 0.12 -0.02 0.00 10 11 12 A A A Frequencies -- 497.8798 660.9356 737.8766 Red. masses -- 2.4983 6.7251 1.7600 Frc consts -- 0.3649 1.7309 0.5646 IR Inten -- 24.6862 0.6176 180.1141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.29 0.18 0.00 -0.06 0.03 0.02 2 6 0.00 0.00 0.24 0.00 0.09 0.00 0.02 0.00 -0.07 3 6 0.00 0.00 -0.04 0.30 0.17 0.00 -0.06 -0.02 0.07 4 6 0.00 0.01 -0.06 0.30 -0.19 0.00 -0.05 0.00 0.06 5 6 0.00 0.00 0.25 0.00 -0.09 0.00 0.00 0.00 -0.02 6 6 0.00 -0.01 -0.05 -0.30 -0.18 0.00 -0.05 0.00 0.04 7 1 0.00 -0.01 -0.44 -0.23 -0.22 0.01 -0.06 0.00 -0.20 8 7 -0.02 0.00 -0.03 0.00 -0.08 0.00 0.14 0.00 -0.09 9 1 0.10 0.00 -0.15 -0.10 -0.13 0.00 -0.18 0.08 0.45 10 1 0.10 0.00 -0.15 0.10 -0.13 0.01 -0.18 -0.09 0.46 11 1 0.00 0.01 -0.44 0.24 -0.23 -0.01 -0.07 0.00 -0.35 12 1 0.00 0.00 -0.44 0.22 0.21 0.02 -0.10 0.01 -0.47 13 8 0.00 0.00 -0.05 0.00 0.10 0.00 0.07 0.00 0.01 14 1 0.00 0.00 -0.10 -0.10 0.14 0.00 0.05 0.01 0.01 15 1 0.00 0.00 -0.46 -0.23 0.21 -0.02 -0.10 0.00 -0.18 13 14 15 A A A Frequencies -- 761.7220 783.5150 808.1189 Red. masses -- 1.9838 1.3785 1.2033 Frc consts -- 0.6782 0.4986 0.4630 IR Inten -- 112.1690 4.2239 29.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.00 0.03 0.00 0.09 -0.02 0.00 0.00 2 6 -0.02 0.00 -0.07 -0.01 0.00 -0.06 0.01 0.00 0.02 3 6 0.07 0.02 0.11 0.03 0.00 -0.03 -0.02 0.01 0.05 4 6 0.07 -0.02 0.09 0.03 -0.01 -0.03 -0.02 0.01 -0.05 5 6 -0.01 0.00 -0.09 -0.01 0.00 -0.02 0.02 0.00 -0.07 6 6 0.07 0.01 0.01 0.03 0.01 0.10 -0.02 -0.01 0.05 7 1 0.11 -0.01 -0.07 0.06 -0.01 -0.74 -0.05 0.01 -0.02 8 7 -0.12 0.00 0.05 -0.03 0.00 -0.01 0.01 0.00 0.03 9 1 -0.03 -0.04 -0.17 -0.08 0.02 0.10 0.11 -0.03 -0.14 10 1 -0.02 0.03 -0.13 -0.09 0.00 0.04 0.10 0.04 -0.17 11 1 0.11 0.01 -0.57 0.06 0.01 0.15 -0.05 -0.01 0.69 12 1 0.11 -0.01 -0.69 0.05 -0.01 0.31 -0.03 0.01 -0.61 13 8 -0.10 0.00 0.02 -0.04 0.00 0.01 0.03 0.00 0.01 14 1 -0.07 -0.01 -0.02 -0.04 0.00 0.06 0.02 0.00 -0.01 15 1 0.13 0.01 0.01 0.05 0.00 -0.51 -0.04 -0.01 -0.25 16 17 18 A A A Frequencies -- 813.4178 845.9620 871.6290 Red. masses -- 1.6343 1.1730 5.1364 Frc consts -- 0.6371 0.4946 2.2992 IR Inten -- 131.4889 2.0591 15.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.00 -0.01 0.08 0.06 -0.27 -0.01 2 6 0.02 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 0.01 3 6 -0.06 0.01 0.00 0.00 0.00 -0.04 0.07 0.27 -0.01 4 6 -0.06 0.03 0.04 0.00 0.00 0.04 -0.04 0.28 0.00 5 6 0.05 0.00 -0.05 0.00 0.00 -0.04 0.01 0.00 0.01 6 6 -0.07 -0.03 0.02 0.00 0.00 -0.06 -0.05 -0.28 0.01 7 1 -0.13 0.01 -0.30 -0.01 0.00 0.59 -0.22 -0.20 -0.02 8 7 0.03 0.00 0.10 0.00 0.00 0.00 -0.15 0.00 -0.04 9 1 0.32 -0.09 -0.41 -0.01 -0.01 -0.02 -0.31 0.03 0.18 10 1 0.32 0.09 -0.41 0.00 0.00 0.00 -0.29 -0.03 0.18 11 1 -0.14 -0.01 -0.45 0.00 0.00 -0.12 -0.20 0.20 0.01 12 1 -0.09 0.03 0.21 0.00 0.00 0.09 0.27 0.17 0.01 13 8 0.10 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 14 1 0.07 0.01 0.02 0.00 0.00 0.02 0.11 0.02 0.00 15 1 -0.10 -0.03 -0.04 0.01 -0.01 -0.78 0.27 -0.17 0.05 19 20 21 A A A Frequencies -- 1042.3391 1118.3120 1181.8723 Red. masses -- 2.7130 1.4653 1.1482 Frc consts -- 1.7367 1.0797 0.9450 IR Inten -- 1.8148 10.3185 8.6526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.00 -0.06 0.05 0.00 -0.03 0.02 0.00 2 6 0.03 0.00 0.00 0.00 -0.05 0.00 0.01 -0.03 0.00 3 6 -0.02 -0.20 0.00 0.06 0.04 0.00 0.03 0.02 0.00 4 6 -0.02 0.19 0.00 -0.04 0.08 0.00 -0.04 -0.01 0.00 5 6 0.02 0.00 -0.01 0.00 -0.09 0.00 0.00 0.03 0.00 6 6 -0.02 -0.19 0.00 0.05 0.06 0.00 0.05 -0.02 0.00 7 1 0.25 -0.35 0.01 0.25 -0.04 0.02 0.45 -0.26 0.00 8 7 -0.02 0.00 0.01 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.02 -0.01 -0.02 0.47 0.12 -0.10 -0.42 -0.09 0.09 10 1 0.00 0.01 -0.03 -0.47 0.12 0.10 0.41 -0.10 -0.10 11 1 0.27 0.35 0.01 -0.21 0.00 -0.01 -0.39 -0.21 0.00 12 1 0.26 -0.37 0.00 0.36 -0.12 0.00 0.18 -0.07 0.00 13 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.02 0.00 0.00 -0.16 0.06 0.00 -0.12 0.04 0.00 15 1 0.31 0.39 0.00 -0.41 -0.15 0.00 -0.28 -0.13 0.00 22 23 24 A A A Frequencies -- 1222.5131 1225.4943 1305.4925 Red. masses -- 1.1441 1.2657 2.1743 Frc consts -- 1.0074 1.1199 2.1833 IR Inten -- 25.8012 148.2243 89.8344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 0.03 0.00 0.03 0.06 0.00 2 6 -0.04 -0.03 0.00 -0.05 -0.08 0.00 0.22 -0.03 0.00 3 6 0.04 -0.01 0.00 -0.02 0.04 0.00 0.03 -0.04 0.00 4 6 -0.03 -0.03 0.00 0.03 0.01 0.00 -0.01 0.06 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 6 6 -0.03 0.04 0.00 0.02 0.01 0.00 -0.01 -0.06 0.00 7 1 -0.30 0.21 -0.01 0.20 -0.09 0.00 -0.43 0.19 -0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 9 1 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.14 -0.02 0.03 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 0.02 0.03 11 1 -0.45 -0.26 -0.01 0.18 0.10 0.00 -0.44 -0.18 -0.01 12 1 0.37 -0.20 0.00 -0.40 0.27 0.00 -0.46 0.25 0.00 13 8 0.04 -0.02 0.00 0.06 -0.05 0.00 -0.10 -0.01 0.00 14 1 -0.23 0.09 0.00 -0.74 0.28 0.01 -0.26 0.05 0.00 15 1 0.50 0.32 0.00 0.15 0.13 0.00 -0.22 -0.09 0.00 25 26 27 A A A Frequencies -- 1331.7086 1384.0627 1487.3275 Red. masses -- 5.3455 1.2959 6.0251 Frc consts -- 5.5855 1.4626 7.8529 IR Inten -- 0.1184 26.8978 28.2351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.00 0.06 0.04 0.00 -0.18 -0.12 0.00 2 6 -0.27 0.06 0.00 0.02 0.05 0.00 -0.01 0.31 0.00 3 6 -0.17 -0.07 0.00 -0.03 0.04 0.00 0.21 -0.15 0.00 4 6 0.16 -0.03 0.00 -0.05 -0.03 0.00 -0.20 -0.14 0.00 5 6 0.37 -0.02 0.01 -0.02 -0.07 0.00 -0.01 0.34 0.00 6 6 0.16 0.01 0.00 0.03 -0.04 0.00 0.21 -0.16 0.00 7 1 -0.18 0.24 0.00 -0.44 0.23 0.00 -0.11 0.02 0.00 8 7 -0.19 0.01 -0.02 0.01 0.03 0.00 0.00 -0.05 0.00 9 1 -0.38 -0.03 0.08 -0.16 -0.04 0.03 0.33 0.07 -0.10 10 1 -0.31 0.01 0.07 0.20 -0.04 -0.04 -0.32 0.08 0.09 11 1 0.00 -0.16 0.00 0.37 0.21 0.00 0.03 -0.02 0.00 12 1 0.03 -0.22 0.00 0.37 -0.18 0.00 -0.08 0.01 0.00 13 8 0.14 0.00 0.00 0.01 -0.03 0.00 0.03 -0.04 0.00 14 1 0.25 -0.04 0.00 -0.37 0.12 0.00 -0.49 0.19 0.01 15 1 -0.36 -0.04 0.00 -0.34 -0.19 0.00 -0.03 -0.03 0.00 28 29 30 A A A Frequencies -- 1518.4381 1587.7876 1676.8871 Red. masses -- 2.9126 2.8707 6.0355 Frc consts -- 3.9566 4.2641 9.9994 IR Inten -- 22.4920 191.9041 4.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 -0.09 -0.10 0.00 -0.03 -0.19 0.00 2 6 -0.01 0.13 0.00 0.20 0.01 0.00 -0.02 0.38 0.00 3 6 -0.16 -0.02 0.00 -0.12 0.11 0.00 0.13 -0.21 0.00 4 6 0.18 -0.01 0.00 -0.09 -0.11 0.00 0.02 0.16 0.00 5 6 -0.03 0.15 0.00 0.20 0.04 0.00 0.05 -0.34 0.00 6 6 -0.17 -0.04 0.00 -0.10 0.08 0.00 -0.15 0.21 0.00 7 1 0.17 -0.26 0.00 0.41 -0.19 0.00 0.32 -0.05 0.00 8 7 0.01 -0.06 0.00 -0.05 -0.01 -0.01 0.00 0.05 0.00 9 1 0.27 0.05 -0.06 -0.08 -0.01 0.01 -0.30 -0.08 0.04 10 1 -0.23 0.04 0.05 -0.15 0.03 0.03 0.16 0.00 -0.08 11 1 -0.30 -0.30 0.00 0.41 0.14 0.00 -0.17 0.08 0.00 12 1 0.20 -0.25 0.00 0.45 -0.19 0.00 -0.26 -0.01 0.00 13 8 0.02 -0.05 0.00 -0.04 -0.01 0.00 0.02 -0.05 0.00 14 1 -0.37 0.12 0.00 -0.17 0.04 0.00 -0.38 0.14 0.01 15 1 -0.28 -0.30 0.00 0.35 0.13 0.00 0.19 -0.10 0.00 31 32 33 A A A Frequencies -- 1702.1357 1718.3144 3201.2926 Red. masses -- 2.5100 1.5339 1.0884 Frc consts -- 4.2846 2.6683 6.5720 IR Inten -- 15.2866 43.3308 16.4456 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.07 0.00 0.08 0.03 0.00 0.00 0.00 0.00 2 6 -0.13 -0.05 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 3 6 0.14 -0.02 0.00 0.07 -0.02 0.00 0.04 0.07 0.00 4 6 -0.16 -0.06 0.00 -0.08 -0.03 0.00 0.02 -0.04 0.00 5 6 0.11 0.04 0.01 0.09 0.01 -0.02 0.00 0.00 0.00 6 6 -0.14 0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 7 1 0.12 -0.13 0.00 0.05 -0.06 0.00 -0.03 -0.05 0.00 8 7 0.05 -0.01 0.02 -0.09 0.00 -0.03 0.00 0.00 0.00 9 1 -0.43 -0.33 -0.20 0.49 0.40 0.26 0.00 0.00 0.00 10 1 -0.48 0.34 -0.19 0.47 -0.41 0.26 0.00 0.00 0.00 11 1 0.18 0.12 0.00 0.07 0.06 0.00 -0.23 0.43 0.00 12 1 -0.11 0.13 0.00 -0.06 0.06 0.00 -0.43 -0.76 0.00 13 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.03 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 15 1 -0.15 -0.12 0.00 -0.07 -0.06 0.00 -0.01 0.02 0.00 34 35 36 A A A Frequencies -- 3213.7178 3219.6970 3248.8131 Red. masses -- 1.0902 1.0953 1.0943 Frc consts -- 6.6342 6.6895 6.8051 IR Inten -- 11.2188 10.5494 3.5285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.07 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 0.48 0.84 0.00 0.04 0.07 0.00 -0.11 -0.18 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.09 0.00 0.42 -0.76 0.00 -0.01 0.02 0.00 12 1 0.00 -0.01 0.00 -0.24 -0.42 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.18 0.00 0.02 -0.04 0.00 0.49 -0.84 0.00 37 38 39 A A A Frequencies -- 3552.3344 3661.1172 3761.2479 Red. masses -- 1.0492 1.0956 1.0659 Frc consts -- 7.8008 8.6522 8.8841 IR Inten -- 9.2739 8.4627 55.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.04 0.00 0.08 0.00 0.00 0.00 0.00 9 1 -0.28 0.59 -0.26 0.29 -0.57 0.29 0.00 0.00 0.00 10 1 -0.29 -0.59 -0.26 -0.29 -0.57 -0.29 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.92 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 324.302775 1225.683086 1547.708341 X 0.999934 0.009724 0.006116 Y -0.009724 0.999953 -0.000012 Z -0.006116 -0.000047 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26708 0.07067 0.05596 Rotational constants (GHZ): 5.56499 1.47244 1.16607 Zero-point vibrational energy 318445.6 (Joules/Mol) 76.11033 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.14 305.24 420.39 475.99 483.59 (Kelvin) 572.03 625.34 676.93 680.67 716.34 950.94 1061.64 1095.95 1127.30 1162.70 1170.33 1217.15 1254.08 1499.69 1609.00 1700.45 1758.92 1763.21 1878.31 1916.03 1991.36 2139.93 2184.69 2284.47 2412.66 2448.99 2472.27 4605.94 4623.82 4632.42 4674.31 5111.01 5267.52 5411.59 Zero-point correction= 0.121290 (Hartree/Particle) Thermal correction to Energy= 0.128631 Thermal correction to Enthalpy= 0.129575 Thermal correction to Gibbs Free Energy= 0.090308 Sum of electronic and zero-point Energies= -361.559901 Sum of electronic and thermal Energies= -361.552560 Sum of electronic and thermal Enthalpies= -361.551616 Sum of electronic and thermal Free Energies= -361.590883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.717 28.683 82.646 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.911 Vibrational 78.940 22.721 14.759 Vibration 1 0.618 1.902 2.661 Vibration 2 0.643 1.822 2.025 Vibration 3 0.688 1.688 1.461 Vibration 4 0.713 1.614 1.256 Vibration 5 0.717 1.603 1.231 Vibration 6 0.764 1.475 0.972 Vibration 7 0.795 1.395 0.844 Vibration 8 0.828 1.316 0.736 Vibration 9 0.830 1.310 0.729 Vibration 10 0.853 1.255 0.663 Q Log10(Q) Ln(Q) Total Bot 0.289374D-41 -41.538541 -95.646026 Total V=0 0.178096D+15 14.250654 32.813344 Vib (Bot) 0.230247D-54 -54.637807 -125.808199 Vib (Bot) 1 0.134320D+01 0.128139 0.295052 Vib (Bot) 2 0.935387D+00 -0.029009 -0.066795 Vib (Bot) 3 0.653706D+00 -0.184617 -0.425097 Vib (Bot) 4 0.564495D+00 -0.248340 -0.571823 Vib (Bot) 5 0.553800D+00 -0.256647 -0.590952 Vib (Bot) 6 0.449092D+00 -0.347665 -0.800528 Vib (Bot) 7 0.399434D+00 -0.398555 -0.917708 Vib (Bot) 8 0.358363D+00 -0.445677 -1.026210 Vib (Bot) 9 0.355611D+00 -0.449025 -1.033918 Vib (Bot) 10 0.330727D+00 -0.480531 -1.106463 Vib (V=0) 0.141706D+02 1.151389 2.651170 Vib (V=0) 1 0.193324D+01 0.286286 0.659197 Vib (V=0) 2 0.156064D+01 0.193302 0.445094 Vib (V=0) 3 0.132300D+01 0.121560 0.279903 Vib (V=0) 4 0.125409D+01 0.098329 0.226412 Vib (V=0) 5 0.124612D+01 0.095560 0.220034 Vib (V=0) 6 0.117207D+01 0.068955 0.158775 Vib (V=0) 7 0.113996D+01 0.056889 0.130992 Vib (V=0) 8 0.111516D+01 0.047338 0.108999 Vib (V=0) 9 0.111356D+01 0.046715 0.107564 Vib (V=0) 10 0.109948D+01 0.041189 0.094840 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447621D+08 7.650910 17.616872 Rotational 0.280773D+06 5.448355 12.545302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022016 -0.000006126 -0.000021293 2 6 0.000097501 -0.000008006 -0.000002134 3 6 -0.000033098 0.000009992 0.000020998 4 6 -0.000008362 -0.000009865 0.000020752 5 6 0.000091064 0.000007010 -0.000061207 6 6 -0.000023195 -0.000010471 -0.000000329 7 1 0.000004945 0.000001847 0.000009554 8 7 -0.000085005 0.000033511 0.000044159 9 1 0.000008071 -0.000018703 -0.000000461 10 1 0.000007302 -0.000008716 0.000000233 11 1 -0.000003813 0.000006514 -0.000010135 12 1 0.000001251 -0.000003559 -0.000014986 13 8 -0.000046273 0.000015600 -0.000001670 14 1 0.000006259 -0.000009989 0.000003353 15 1 0.000005368 0.000000960 0.000013167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097501 RMS 0.000029673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082534 RMS 0.000014547 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00249 0.00432 0.00672 0.01369 0.01536 Eigenvalues --- 0.01877 0.01923 0.02076 0.02413 0.02440 Eigenvalues --- 0.02713 0.03173 0.11218 0.11832 0.12035 Eigenvalues --- 0.12978 0.14896 0.15891 0.17245 0.17907 Eigenvalues --- 0.19314 0.20100 0.21394 0.23163 0.36161 Eigenvalues --- 0.36410 0.36473 0.36552 0.37112 0.38244 Eigenvalues --- 0.42367 0.43491 0.46204 0.46891 0.46993 Eigenvalues --- 0.48460 0.49063 0.51103 0.52698 Angle between quadratic step and forces= 73.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074395 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 0.00000 0.00000 0.00002 0.00002 2.63919 R2 2.63051 -0.00001 0.00000 -0.00005 -0.00005 2.63046 R3 2.05321 -0.00001 0.00000 -0.00003 -0.00003 2.05317 R4 2.63791 -0.00003 0.00000 -0.00011 -0.00011 2.63780 R5 2.60513 0.00004 0.00000 0.00014 0.00014 2.60527 R6 2.63805 0.00000 0.00000 0.00003 0.00003 2.63808 R7 2.05906 -0.00001 0.00000 -0.00005 -0.00005 2.05902 R8 2.64519 0.00002 0.00000 0.00004 0.00004 2.64524 R9 2.05745 -0.00001 0.00000 -0.00001 -0.00001 2.05744 R10 2.65133 0.00001 0.00000 0.00008 0.00008 2.65141 R11 2.66783 -0.00008 0.00000 -0.00034 -0.00034 2.66749 R12 2.05759 -0.00001 0.00000 -0.00003 -0.00003 2.05756 R13 1.91948 0.00000 0.00000 -0.00003 -0.00003 1.91945 R14 1.91947 0.00000 0.00000 -0.00004 -0.00004 1.91942 R15 1.83861 0.00000 0.00000 0.00001 0.00001 1.83862 A1 2.09493 -0.00001 0.00000 -0.00004 -0.00004 2.09489 A2 2.07577 -0.00001 0.00000 -0.00008 -0.00008 2.07569 A3 2.11233 0.00001 0.00000 0.00012 0.00012 2.11245 A4 2.08724 0.00003 0.00000 0.00012 0.00012 2.08736 A5 2.04558 -0.00003 0.00000 -0.00017 -0.00017 2.04541 A6 2.15026 0.00001 0.00000 0.00004 0.00004 2.15030 A7 2.09652 -0.00001 0.00000 -0.00010 -0.00010 2.09642 A8 2.09910 0.00001 0.00000 0.00008 0.00008 2.09918 A9 2.08741 0.00001 0.00000 0.00002 0.00002 2.08742 A10 2.10877 0.00001 0.00000 0.00006 0.00006 2.10883 A11 2.08485 0.00000 0.00000 0.00001 0.00001 2.08486 A12 2.08940 -0.00001 0.00000 -0.00008 -0.00008 2.08932 A13 2.06623 -0.00001 0.00000 -0.00005 -0.00005 2.06618 A14 2.10804 0.00000 0.00000 0.00013 0.00013 2.10816 A15 2.10489 0.00001 0.00000 -0.00010 -0.00010 2.10478 A16 2.11202 0.00000 0.00000 0.00000 0.00000 2.11202 A17 2.08471 0.00001 0.00000 0.00008 0.00008 2.08479 A18 2.08631 0.00000 0.00000 -0.00008 -0.00008 2.08622 A19 1.96293 0.00002 0.00000 0.00033 0.00033 1.96326 A20 1.96190 0.00002 0.00000 0.00039 0.00039 1.96228 A21 1.90318 0.00000 0.00000 0.00027 0.00027 1.90345 A22 1.88758 -0.00001 0.00000 -0.00007 -0.00007 1.88751 D1 0.01835 0.00000 0.00000 0.00025 0.00025 0.01860 D2 -3.13836 0.00000 0.00000 -0.00010 -0.00010 -3.13846 D3 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D4 -0.01528 0.00000 0.00000 -0.00032 -0.00032 -0.01560 D5 -0.02661 0.00000 0.00000 -0.00025 -0.00025 -0.02687 D6 3.13371 0.00000 0.00000 -0.00013 -0.00013 3.13358 D7 3.13388 0.00000 0.00000 -0.00002 -0.00002 3.13386 D8 0.01102 0.00000 0.00000 0.00009 0.00009 0.01112 D9 -0.01865 0.00000 0.00000 -0.00022 -0.00022 -0.01887 D10 -3.14122 0.00000 0.00000 -0.00006 -0.00006 -3.14128 D11 3.13901 0.00000 0.00000 0.00016 0.00016 3.13916 D12 0.01644 0.00000 0.00000 0.00031 0.00031 0.01676 D13 3.13212 -0.00001 0.00000 -0.00182 -0.00182 3.13030 D14 -0.02518 -0.00001 0.00000 -0.00219 -0.00219 -0.02737 D15 0.02721 0.00000 0.00000 0.00019 0.00019 0.02740 D16 -3.13427 0.00000 0.00000 -0.00026 -0.00026 -3.13453 D17 -3.13328 0.00000 0.00000 0.00003 0.00003 -3.13325 D18 -0.01158 0.00000 0.00000 -0.00042 -0.00042 -0.01199 D19 -0.03450 0.00000 0.00000 -0.00018 -0.00018 -0.03468 D20 -3.08025 0.00000 0.00000 0.00012 0.00012 -3.08014 D21 3.12704 0.00000 0.00000 0.00026 0.00026 3.12730 D22 0.08128 0.00001 0.00000 0.00056 0.00056 0.08184 D23 0.03427 0.00000 0.00000 0.00021 0.00021 0.03449 D24 -3.12607 0.00000 0.00000 0.00010 0.00010 -3.12597 D25 3.08021 0.00000 0.00000 -0.00007 -0.00007 3.08014 D26 -0.08013 0.00000 0.00000 -0.00019 -0.00019 -0.08032 D27 -0.53966 0.00001 0.00000 0.00252 0.00252 -0.53713 D28 -2.69576 -0.00001 0.00000 0.00161 0.00161 -2.69415 D29 2.69990 0.00002 0.00000 0.00283 0.00283 2.70272 D30 0.54379 0.00000 0.00000 0.00191 0.00191 0.54570 Item Value Threshold Converged? 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BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 40 minutes 3.3 seconds. File lengths (MBytes): RWF= 2318 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:51:59 2018.