Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200413/Gau-6790.inp" -scrdir="/scratch/webmo-13362/200413/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6791. 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; -------------------------- N-protonated 4-aminophenol -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.39085 B2 1.34624 B3 1.34172 B4 1.34446 B5 1.34821 B6 1.34624 B7 1.10382 B8 1.10363 B9 1.38041 B10 0.9706 B11 1.10377 B12 1.10402 B13 1.11441 B14 1.11459 B15 1.1143 A1 121.42489 A2 121.60103 A3 121.97614 A4 116.25556 A5 116.67508 A6 120.01445 A7 119.25638 A8 119.95445 A9 80.5595 A10 118.87592 A11 118.59147 A12 112.84333 A13 112.0711 A14 109.92488 D1 -179.50674 D2 0.3068 D3 -0.88794 D4 0.30279 D5 179.72891 D6 -179.8873 D7 179.76064 D8 137.48575 D9 179.46176 D10 -179.68869 D11 155.26627 D12 35.79211 D13 -84.38863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 estimate D2E/DX2 ! ! R2 R(1,14) 1.1144 estimate D2E/DX2 ! ! R3 R(1,15) 1.1146 estimate D2E/DX2 ! ! R4 R(1,16) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.3462 estimate D2E/DX2 ! ! R6 R(2,7) 1.3462 estimate D2E/DX2 ! ! R7 R(3,4) 1.3417 estimate D2E/DX2 ! ! R8 R(3,13) 1.104 estimate D2E/DX2 ! ! R9 R(4,5) 1.3445 estimate D2E/DX2 ! ! R10 R(4,12) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.3482 estimate D2E/DX2 ! ! R12 R(5,10) 1.3804 estimate D2E/DX2 ! ! R13 R(6,7) 1.3416 estimate D2E/DX2 ! ! R14 R(6,9) 1.1036 estimate D2E/DX2 ! ! R15 R(7,8) 1.1038 estimate D2E/DX2 ! ! R16 R(10,11) 0.9706 estimate D2E/DX2 ! ! A1 A(2,1,14) 112.8433 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.0711 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.9249 estimate D2E/DX2 ! ! A4 A(14,1,15) 105.9226 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.7832 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.056 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4249 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8997 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.6751 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.601 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.8075 estimate D2E/DX2 ! ! A12 A(4,3,13) 118.5915 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9761 estimate D2E/DX2 ! ! A14 A(3,4,12) 119.147 estimate D2E/DX2 ! ! A15 A(5,4,12) 118.8759 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.2556 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.9544 estimate D2E/DX2 ! ! A18 A(6,5,10) 123.7866 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.9768 estimate D2E/DX2 ! ! A20 A(5,6,9) 118.7654 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.2564 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5085 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0145 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.4771 estimate D2E/DX2 ! ! A25 A(5,10,11) 80.5595 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 155.2663 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -24.5333 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 35.7921 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -144.0074 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -84.3886 estimate D2E/DX2 ! ! D6 D(16,1,2,7) 95.8118 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.5067 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 0.4887 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.3028 estimate D2E/DX2 ! ! D10 D(7,2,3,13) -179.7018 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.5136 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.4625 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.295 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.7289 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.3068 estimate D2E/DX2 ! ! D16 D(2,3,4,12) 179.9562 estimate D2E/DX2 ! ! D17 D(13,3,4,5) -179.6887 estimate D2E/DX2 ! ! D18 D(13,3,4,12) -0.0393 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.8879 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.7606 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 179.4618 estimate D2E/DX2 ! ! D22 D(12,4,5,10) 0.1103 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.8955 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.5362 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.7806 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.2124 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 137.4858 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -41.8144 estimate D2E/DX2 ! ! D29 D(5,6,7,2) -0.3211 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 179.6554 estimate D2E/DX2 ! ! D31 D(9,6,7,2) -179.8873 estimate D2E/DX2 ! ! D32 D(9,6,7,8) 0.0892 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390853 3 6 0 1.148781 0.000000 2.092757 4 6 0 1.152928 -0.009838 3.434434 5 6 0 0.014726 -0.026309 4.149834 6 6 0 -1.133743 -0.013677 3.443762 7 6 0 -1.142917 -0.003999 2.102253 8 1 0 -2.116763 0.000309 1.582607 9 1 0 -2.092882 -0.018559 3.989676 10 8 0 0.067729 -0.040941 5.529153 11 1 0 -0.648520 0.602042 5.404169 12 1 0 2.118583 -0.010168 3.969060 13 1 0 2.116523 0.008171 1.561469 14 1 0 -0.932788 -0.429700 -0.432626 15 1 0 0.837843 -0.604096 -0.418816 16 1 0 0.102435 1.042580 -0.379741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.390853 0.000000 3 C 2.387327 1.346242 0.000000 4 C 3.622800 2.346394 1.341720 0.000000 5 C 4.149943 2.759146 2.349115 1.344460 0.000000 6 C 3.625612 2.345208 2.652418 2.286693 1.348212 7 C 2.392852 1.346241 2.291721 2.654363 2.352280 8 H 2.642977 2.125430 3.305152 3.757691 3.336856 9 H 4.505332 3.336822 3.755932 3.292970 2.113699 10 O 5.529719 4.139057 3.602661 2.359337 1.380415 11 H 5.476137 4.109714 3.815521 2.738516 1.551799 12 H 4.499104 3.337012 2.112139 1.103773 2.111671 13 H 2.630194 2.123404 1.104019 2.106381 3.334423 14 H 1.114406 2.092800 3.300777 4.413689 4.696749 15 H 1.114594 2.083702 2.601848 3.911516 4.678026 16 H 1.114302 2.057296 2.880114 4.093782 4.654811 6 7 8 9 10 6 C 0.000000 7 C 1.341576 0.000000 8 H 2.104857 1.103824 0.000000 9 H 1.103628 2.113058 2.407262 0.000000 10 O 2.406892 3.634649 4.510979 2.653060 0.000000 11 H 2.111338 3.393282 4.137893 2.114738 0.970598 12 H 3.294476 3.757977 4.861422 4.211524 2.576984 13 H 3.756027 3.304019 4.233346 4.859629 4.465702 14 H 3.903825 2.578951 2.376525 4.590383 6.057638 15 H 4.376672 3.261796 3.619488 5.326050 6.023999 16 H 4.154875 2.967578 3.140378 5.003722 6.007516 11 12 13 14 15 11 H 0.000000 12 H 3.176666 0.000000 13 H 4.771216 2.407662 0.000000 14 H 5.934095 5.372310 3.669665 0.000000 15 H 6.129536 4.609393 2.435451 1.779252 0.000000 16 H 5.849070 4.907667 2.982423 1.800580 1.803855 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.698162 -0.007082 0.006046 2 6 0 -1.307313 -0.004876 0.003443 3 6 0 -0.607219 1.144992 0.009739 4 6 0 0.734429 1.151332 -0.002582 5 6 0 1.451587 0.014401 -0.027932 6 6 0 0.747349 -1.135245 -0.021585 7 6 0 -0.594124 -1.146611 -0.009458 8 1 0 -1.112228 -2.121287 -0.010628 9 1 0 1.294762 -2.093464 -0.033842 10 8 0 2.830791 0.069687 -0.044792 11 1 0 2.708145 -0.651001 0.593664 12 1 0 1.267533 2.117816 0.002483 13 1 0 -1.140013 2.111815 0.025314 14 1 0 -3.130127 -0.937689 -0.429013 15 1 0 -3.119432 0.834077 -0.591702 16 1 0 -3.076100 0.087845 1.049990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9468499 1.4780123 1.1952531 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 363.5373746344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 2.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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) = -360.862140166 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0005 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5111105839D-01 E2= -0.1488476258D+00 alpha-beta T2 = 0.2667534988D+00 E2= -0.8079500690D+00 beta-beta T2 = 0.5111105839D-01 E2= -0.1488476258D+00 ANorm= 0.1170032314D+01 E2 = -0.1105645321D+01 EUMP2 = -0.36196778548655D+03 IDoAtm=1111111111111111 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=4.37D-03 Max=4.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.33D-03 Max=1.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.91D-04 Max=5.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=3.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.64D-05 Max=9.63D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=4.25D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.89D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.74D-07 Max=6.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.78D-08 Max=9.64D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.99D-08 Max=2.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.60D-09 Max=7.61D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-09 Max=1.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=5.34D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.48D-10 Max=2.29D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.41D-11 Max=6.30D-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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.72915 -15.92852 -11.44946 -11.44832 -11.41270 Alpha occ. eigenvalues -- -11.40795 -11.38768 -11.37840 -1.55229 -1.51751 Alpha occ. eigenvalues -- -1.34135 -1.20412 -1.18622 -1.03727 -1.01173 Alpha occ. eigenvalues -- -0.94338 -0.93003 -0.91871 -0.84423 -0.82651 Alpha occ. eigenvalues -- -0.78394 -0.76809 -0.75153 -0.71400 -0.70141 Alpha occ. eigenvalues -- -0.66672 -0.63522 -0.51616 -0.49783 Alpha virt. eigenvalues -- -0.04437 -0.03226 -0.02287 0.02202 0.04502 Alpha virt. eigenvalues -- 0.08141 0.11570 0.14068 0.17413 0.20483 Alpha virt. eigenvalues -- 0.23827 0.25600 0.28408 0.35122 0.36969 Alpha virt. eigenvalues -- 0.37845 0.38455 0.53843 0.55809 0.56670 Alpha virt. eigenvalues -- 0.57529 0.60051 0.62431 0.64384 0.66379 Alpha virt. eigenvalues -- 0.67592 0.68653 0.73001 0.73737 0.75017 Alpha virt. eigenvalues -- 0.76072 0.77582 0.80504 0.84120 0.84538 Alpha virt. eigenvalues -- 0.85575 0.87214 0.88717 0.90154 0.92466 Alpha virt. eigenvalues -- 0.93191 0.96002 0.99803 1.01960 1.04693 Alpha virt. eigenvalues -- 1.08899 1.11570 1.13718 1.17163 1.19705 Alpha virt. eigenvalues -- 1.24947 1.29369 1.30565 1.35072 1.35450 Alpha virt. eigenvalues -- 1.39262 1.40865 1.47505 1.56964 1.57174 Alpha virt. eigenvalues -- 1.60603 1.64135 1.68193 1.78967 1.91244 Alpha virt. eigenvalues -- 1.94342 1.94994 1.97920 1.99712 1.99755 Alpha virt. eigenvalues -- 2.01759 2.12372 2.15010 2.17274 2.17659 Alpha virt. eigenvalues -- 2.23182 2.23911 2.28889 2.32501 2.38661 Alpha virt. eigenvalues -- 2.44359 2.47940 2.52086 2.53012 2.56154 Alpha virt. eigenvalues -- 2.58570 2.64094 2.72216 2.76416 2.83297 Alpha virt. eigenvalues -- 2.87191 2.93645 2.99421 3.07936 3.11357 Alpha virt. eigenvalues -- 3.15865 3.19033 3.43092 3.77270 4.01084 Alpha virt. eigenvalues -- 4.19749 4.38199 4.38573 4.50017 4.60434 Alpha virt. eigenvalues -- 4.71534 5.07994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.076091 0.093518 -0.058001 0.002120 0.000372 0.003639 2 C 0.093518 4.875450 0.557393 -0.042544 -0.031422 -0.042045 3 C -0.058001 0.557393 4.917968 0.537042 -0.029184 -0.054058 4 C 0.002120 -0.042544 0.537042 4.954392 0.572285 -0.054346 5 C 0.000372 -0.031422 -0.029184 0.572285 4.479054 0.521159 6 C 0.003639 -0.042045 -0.054058 -0.054346 0.521159 5.084585 7 C -0.050600 0.574338 -0.035935 -0.049022 -0.026521 0.506780 8 H -0.001938 -0.045421 0.002151 0.000370 0.000914 -0.003810 9 H -0.000104 0.001757 0.000461 0.003649 -0.033261 0.364992 10 O 0.000000 -0.000056 0.004177 -0.057961 0.237738 -0.047798 11 H -0.000001 -0.000018 -0.000480 0.002926 -0.052482 -0.004043 12 H -0.000100 0.002307 -0.026744 0.368809 -0.021269 0.004294 13 H -0.001453 -0.050335 0.372256 -0.004255 0.001475 0.000237 14 H 0.297118 -0.031878 0.001466 0.000016 -0.000009 0.000322 15 H 0.296329 -0.031336 0.002083 0.000198 0.000019 -0.000007 16 H 0.290325 -0.028755 -0.001948 0.000066 0.000018 -0.000004 7 8 9 10 11 12 1 N -0.050600 -0.001938 -0.000104 0.000000 -0.000001 -0.000100 2 C 0.574338 -0.045421 0.001757 -0.000056 -0.000018 0.002307 3 C -0.035935 0.002151 0.000461 0.004177 -0.000480 -0.026744 4 C -0.049022 0.000370 0.003649 -0.057961 0.002926 0.368809 5 C -0.026521 0.000914 -0.033261 0.237738 -0.052482 -0.021269 6 C 0.506780 -0.003810 0.364992 -0.047798 -0.004043 0.004294 7 C 4.900600 0.368331 -0.015122 0.005196 0.001077 0.000151 8 H 0.368331 0.431733 -0.002417 -0.000034 -0.000015 0.000011 9 H -0.015122 -0.002417 0.411351 -0.001208 0.004132 -0.000113 10 O 0.005196 -0.000034 -0.001208 8.292726 0.265839 -0.001337 11 H 0.001077 -0.000015 0.004132 0.265839 0.317182 -0.000033 12 H 0.000151 0.000011 -0.000113 -0.001337 -0.000033 0.401101 13 H 0.002224 -0.000133 0.000012 -0.000045 0.000010 -0.002683 14 H 0.003235 0.003363 -0.000010 0.000000 0.000000 0.000002 15 H 0.001060 -0.000078 0.000002 0.000000 0.000000 -0.000009 16 H -0.001873 0.000136 0.000002 0.000000 0.000000 0.000001 13 14 15 16 1 N -0.001453 0.297118 0.296329 0.290325 2 C -0.050335 -0.031878 -0.031336 -0.028755 3 C 0.372256 0.001466 0.002083 -0.001948 4 C -0.004255 0.000016 0.000198 0.000066 5 C 0.001475 -0.000009 0.000019 0.000018 6 C 0.000237 0.000322 -0.000007 -0.000004 7 C 0.002224 0.003235 0.001060 -0.001873 8 H -0.000133 0.003363 -0.000078 0.000136 9 H 0.000012 -0.000010 0.000002 0.000002 10 O -0.000045 0.000000 0.000000 0.000000 11 H 0.000010 0.000000 0.000000 0.000000 12 H -0.002683 0.000002 -0.000009 0.000001 13 H 0.433868 -0.000094 0.002737 0.000360 14 H -0.000094 0.260136 -0.008146 -0.010421 15 H 0.002737 -0.008146 0.264987 -0.011825 16 H 0.000360 -0.010421 -0.011825 0.282259 Mulliken charges: 1 1 N -0.947315 2 C 0.199047 3 C -0.188649 4 C -0.233744 5 C 0.381113 6 C -0.279898 7 C -0.183918 8 H 0.246838 9 H 0.265877 10 O -0.697236 11 H 0.465906 12 H 0.275612 13 H 0.245819 14 H 0.484901 15 H 0.483988 16 H 0.481659 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.503232 2 C 0.199047 3 C 0.057171 4 C 0.041868 5 C 0.381113 6 C -0.014021 7 C 0.062920 10 O -0.231330 Electronic spatial extent (au): = 939.8556 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0413 Y= -1.0447 Z= 1.0367 Tot= 11.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2836 YY= -34.9469 ZZ= -45.2067 XY= -3.1450 XZ= 3.0878 YZ= -0.9233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8621 YY= -4.8012 ZZ= -15.0609 XY= -3.1450 XZ= 3.0878 YZ= -0.9233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -126.6265 YYY= -0.6582 ZZZ= 2.9156 XYY= -5.0581 XXY= -9.9615 XXZ= 7.9945 XZZ= -7.3654 YZZ= 0.0103 YYZ= -1.1978 XYZ= -2.8677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -525.9952 YYYY= -232.3642 ZZZZ= -48.8650 XXXY= -26.1026 XXXZ= 29.0381 YYYX= 0.3587 YYYZ= -0.2818 ZZZX= -3.2951 ZZZY= -1.0211 XXYY= -137.3786 XXZZ= -115.2450 YYZZ= -58.9430 XXYZ= -7.8821 YYXZ= 7.1411 ZZXY= -3.0817 N-N= 3.635373746344D+02 E-N=-1.560507475274D+03 KE= 3.606892926332D+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 7 0.000870697 0.003426257 -0.104223070 2 6 -0.002867858 -0.006603992 0.029058451 3 6 0.065185809 -0.000301976 -0.041406673 4 6 0.070628878 -0.001564934 0.030364200 5 6 0.033544250 -0.026800740 0.016802979 6 6 -0.064735139 0.001949064 0.039788566 7 6 -0.064187255 0.000950972 -0.042598795 8 1 0.006191191 -0.000268045 0.004761447 9 1 0.005950587 -0.002011944 -0.006573453 10 8 -0.015754976 0.013399205 -0.031664799 11 1 -0.018993039 0.015740925 0.062083584 12 1 -0.009958468 -0.000329217 -0.004625301 13 1 -0.006039291 -0.000067861 0.004871794 14 1 0.042844133 0.021926794 0.018657577 15 1 -0.038183469 0.030375639 0.016522052 16 1 -0.004496049 -0.049820148 0.008181441 ------------------------------------------------------------------- Cartesian Forces: Max 0.104223070 RMS 0.032784676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118693692 RMS 0.025869275 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01813 0.01951 0.02384 0.02639 0.02796 Eigenvalues --- 0.02813 0.02818 0.02826 0.02834 0.02842 Eigenvalues --- 0.02844 0.07625 0.07823 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22950 0.24000 0.24998 Eigenvalues --- 0.25000 0.32118 0.32138 0.32149 0.33242 Eigenvalues --- 0.33263 0.33268 0.33284 0.47171 0.49027 Eigenvalues --- 0.49545 0.50185 0.53255 0.55599 0.55982 Eigenvalues --- 0.56279 0.56838 RFO step: Lambda=-1.13039214D-01 EMin= 1.81278253D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05587205 RMS(Int)= 0.00643521 Iteration 2 RMS(Cart)= 0.00959579 RMS(Int)= 0.00021358 Iteration 3 RMS(Cart)= 0.00024000 RMS(Int)= 0.00001553 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 0.06086 0.00000 0.05669 0.05669 2.68502 R2 2.10592 -0.05156 0.00000 -0.06464 -0.06464 2.04128 R3 2.10628 -0.05137 0.00000 -0.06444 -0.06444 2.04184 R4 2.10573 -0.04981 0.00000 -0.06244 -0.06244 2.04329 R5 2.54403 0.05820 0.00000 0.04703 0.04703 2.59106 R6 2.54403 0.05656 0.00000 0.04565 0.04565 2.58967 R7 2.53548 0.05236 0.00000 0.04192 0.04192 2.57741 R8 2.08629 -0.00764 0.00000 -0.00934 -0.00934 2.07695 R9 2.54066 0.06603 0.00000 0.05351 0.05351 2.59417 R10 2.08583 -0.01095 0.00000 -0.01338 -0.01338 2.07245 R11 2.54775 0.06197 0.00000 0.05078 0.05078 2.59853 R12 2.60861 0.02875 0.00000 0.02596 0.02596 2.63456 R13 2.53521 0.05381 0.00000 0.04294 0.04294 2.57815 R14 2.08555 -0.00841 0.00000 -0.01028 -0.01028 2.07528 R15 2.08592 -0.00770 0.00000 -0.00942 -0.00942 2.07651 R16 1.83416 0.01645 0.00000 0.01388 0.01388 1.84804 A1 1.96949 -0.00073 0.00000 -0.00156 -0.00157 1.96792 A2 1.95601 0.00195 0.00000 0.00386 0.00382 1.95983 A3 1.91855 0.01228 0.00000 0.02461 0.02456 1.94311 A4 1.84870 -0.00100 0.00000 -0.00223 -0.00222 1.84647 A5 1.88117 -0.00629 0.00000 -0.01249 -0.01251 1.86866 A6 1.88593 -0.00736 0.00000 -0.01451 -0.01458 1.87135 A7 2.11926 -0.00893 0.00000 -0.01333 -0.01334 2.10593 A8 2.12755 -0.00977 0.00000 -0.01459 -0.01459 2.11296 A9 2.03636 0.01871 0.00000 0.02792 0.02793 2.06430 A10 2.12234 -0.00945 0.00000 -0.01499 -0.01498 2.10736 A11 2.09104 0.00615 0.00000 0.01033 0.01033 2.10136 A12 2.06981 0.00330 0.00000 0.00466 0.00465 2.07446 A13 2.12889 -0.00664 0.00000 -0.00953 -0.00953 2.11936 A14 2.07951 0.00413 0.00000 0.00639 0.00639 2.08589 A15 2.07478 0.00251 0.00000 0.00314 0.00314 2.07792 A16 2.02904 0.01271 0.00000 0.02057 0.02055 2.04960 A17 2.09360 -0.00381 0.00000 -0.00644 -0.00644 2.08716 A18 2.16048 -0.00889 0.00000 -0.01407 -0.01407 2.14641 A19 2.12890 -0.00737 0.00000 -0.01106 -0.01108 2.11782 A20 2.07285 0.00655 0.00000 0.01124 0.01125 2.08410 A21 2.08142 0.00082 0.00000 -0.00020 -0.00019 2.08122 A22 2.12072 -0.00794 0.00000 -0.01286 -0.01286 2.10786 A23 2.09465 0.00531 0.00000 0.00911 0.00911 2.10375 A24 2.06782 0.00263 0.00000 0.00375 0.00375 2.07157 A25 1.40603 0.11869 0.00000 0.23676 0.23676 1.64279 D1 2.70991 0.00002 0.00000 0.00024 0.00023 2.71014 D2 -0.42819 -0.00032 0.00000 -0.00105 -0.00105 -0.42924 D3 0.62469 0.00045 0.00000 0.00147 0.00149 0.62618 D4 -2.51340 0.00011 0.00000 0.00017 0.00021 -2.51320 D5 -1.47286 0.00012 0.00000 0.00053 0.00050 -1.47236 D6 1.67223 -0.00022 0.00000 -0.00077 -0.00078 1.67145 D7 -3.13298 -0.00081 0.00000 -0.00315 -0.00316 -3.13615 D8 0.00853 -0.00049 0.00000 -0.00194 -0.00194 0.00659 D9 0.00528 -0.00054 0.00000 -0.00200 -0.00199 0.00329 D10 -3.13639 -0.00022 0.00000 -0.00078 -0.00078 -3.13716 D11 3.13310 0.00061 0.00000 0.00243 0.00243 3.13554 D12 -0.00807 0.00086 0.00000 0.00336 0.00336 -0.00471 D13 -0.00515 0.00034 0.00000 0.00127 0.00126 -0.00389 D14 3.13686 0.00058 0.00000 0.00220 0.00219 3.13905 D15 0.00535 -0.00002 0.00000 -0.00006 -0.00006 0.00529 D16 3.14083 -0.00006 0.00000 -0.00023 -0.00024 3.14059 D17 -3.13616 -0.00033 0.00000 -0.00126 -0.00126 -3.13742 D18 -0.00069 -0.00038 0.00000 -0.00144 -0.00144 -0.00213 D19 -0.01550 0.00066 0.00000 0.00264 0.00265 -0.01285 D20 3.13742 -0.00057 0.00000 -0.00231 -0.00233 3.13508 D21 3.13220 0.00070 0.00000 0.00280 0.00281 3.13501 D22 0.00193 -0.00053 0.00000 -0.00215 -0.00217 -0.00024 D23 0.01563 -0.00086 0.00000 -0.00338 -0.00339 0.01224 D24 -3.13350 -0.00158 0.00000 -0.00613 -0.00615 -3.13965 D25 -3.13776 0.00047 0.00000 0.00184 0.00183 -3.13593 D26 -0.00371 -0.00025 0.00000 -0.00091 -0.00092 -0.00463 D27 2.39958 0.00268 0.00000 0.01074 0.01071 2.41029 D28 -0.72980 0.00120 0.00000 0.00517 0.00520 -0.72460 D29 -0.00560 0.00041 0.00000 0.00155 0.00155 -0.00405 D30 3.13558 0.00017 0.00000 0.00064 0.00064 3.13622 D31 -3.13963 0.00111 0.00000 0.00427 0.00425 -3.13537 D32 0.00156 0.00087 0.00000 0.00335 0.00334 0.00490 Item Value Threshold Converged? Maximum Force 0.118694 0.000450 NO RMS Force 0.025869 0.000300 NO Maximum Displacement 0.462928 0.001800 NO RMS Displacement 0.063080 0.001200 NO Predicted change in Energy=-4.990371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003797 -0.002108 -0.046707 2 6 0 0.003457 -0.001887 1.374143 3 6 0 1.182740 -0.001776 2.073639 4 6 0 1.184376 -0.007950 3.437529 5 6 0 0.013920 -0.020653 4.154732 6 6 0 -1.163952 -0.011257 3.445240 7 6 0 -1.170583 -0.004385 2.080975 8 1 0 -2.137053 -0.002154 1.558116 9 1 0 -2.119529 -0.019077 3.986378 10 8 0 0.060523 -0.034492 5.548034 11 1 0 -0.665753 0.612555 5.649141 12 1 0 2.139411 -0.008695 3.976638 13 1 0 2.144689 0.004387 1.542049 14 1 0 -0.900949 -0.418754 -0.464644 15 1 0 0.813972 -0.588079 -0.456248 16 1 0 0.102872 1.000137 -0.440172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.420850 0.000000 3 C 2.426061 1.371132 0.000000 4 C 3.678818 2.377428 1.363905 0.000000 5 C 4.201492 2.780671 2.386932 1.372774 0.000000 6 C 3.682039 2.377472 2.718151 2.348343 1.375081 7 C 2.430268 1.370396 2.353336 2.717734 2.388258 8 H 2.675573 2.148401 3.359582 3.816296 3.371860 9 H 4.557913 3.366175 3.816262 3.349200 2.140081 10 O 5.595122 4.174408 3.651282 2.391230 1.394150 11 H 5.767910 4.370467 4.071676 2.949445 1.759592 12 H 4.555019 3.366797 2.129946 1.096691 2.132973 13 H 2.666010 2.147814 1.099077 2.124899 3.371485 14 H 1.080199 2.091140 3.310364 4.443455 4.725897 15 H 1.080495 2.085878 2.622988 3.954143 4.714148 16 H 1.081261 2.075013 2.913622 4.149995 4.707767 6 7 8 9 10 6 C 0.000000 7 C 1.364299 0.000000 8 H 2.123263 1.098841 0.000000 9 H 1.098189 2.128680 2.428385 0.000000 10 O 2.433438 3.679270 4.555198 2.681722 0.000000 11 H 2.344040 3.656128 4.390794 2.297216 0.977941 12 H 3.345833 3.814396 4.912986 4.258964 2.606094 13 H 3.816999 3.358800 4.281777 4.915165 4.515880 14 H 3.939850 2.593179 2.406879 4.632092 6.101179 15 H 4.412087 3.273630 3.620706 5.354074 6.076639 16 H 4.210010 2.997821 3.164649 5.056897 6.077077 11 12 13 14 15 11 H 0.000000 12 H 3.324479 0.000000 13 H 5.013646 2.434629 0.000000 14 H 6.204617 5.397863 3.671754 0.000000 15 H 6.395848 4.662934 2.472856 1.723280 0.000000 16 H 6.149856 4.967237 3.014919 1.738248 1.740216 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.738290 -0.012898 0.009545 2 6 0 -1.317467 -0.006224 0.003700 3 6 0 -0.623775 1.176471 0.008750 4 6 0 0.740052 1.184882 -0.003234 5 6 0 1.462930 0.018092 -0.026861 6 6 0 0.759275 -1.163305 -0.022352 7 6 0 -0.604899 -1.176716 -0.009702 8 1 0 -1.122994 -2.145750 -0.011734 9 1 0 1.305058 -2.116124 -0.038901 10 8 0 2.855914 0.071666 -0.046332 11 1 0 2.963366 -0.658420 0.595383 12 1 0 1.274458 2.142550 0.000138 13 1 0 -1.160048 2.135720 0.023645 14 1 0 -3.153569 -0.916885 -0.411383 15 1 0 -3.154319 0.799152 -0.569216 16 1 0 -3.127923 0.077518 1.014103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7021926 1.4403367 1.1600964 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 358.1786753487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 3.42D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000057 -0.000573 -0.001094 Ang= 0.14 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) = -360.911155003 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0020 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5128339322D-01 E2= -0.1477739810D+00 alpha-beta T2 = 0.2688911810D+00 E2= -0.8070203551D+00 beta-beta T2 = 0.5128339322D-01 E2= -0.1477739810D+00 ANorm= 0.1171092638D+01 E2 = -0.1102568317D+01 EUMP2 = -0.36201372332013D+03 IDoAtm=1111111111111111 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=7.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.33D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.98D-04 Max=6.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=3.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.87D-05 Max=8.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.84D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.16D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-06 Max=2.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.64D-07 Max=7.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.14D-07 Max=2.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.66D-08 Max=8.36D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.01D-08 Max=2.46D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.00D-09 Max=7.59D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.42D-09 Max=1.56D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.68D-10 Max=6.28D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.50D-10 Max=1.51D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.38D-11 Max=3.70D-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 7 0.000656761 0.002495676 -0.069583030 2 6 -0.001229356 -0.004637939 0.031009671 3 6 0.033718867 -0.000965165 -0.027169207 4 6 0.035499638 -0.002363406 0.021795604 5 6 0.014076593 -0.008988623 0.019224717 6 6 -0.032100283 0.001402195 0.025543871 7 6 -0.033964101 0.000723115 -0.027829633 8 1 0.004433089 -0.000209737 0.003084201 9 1 0.004850193 -0.001176989 -0.004277463 10 8 -0.013756852 0.015242944 -0.035582656 11 1 -0.001388319 -0.003015014 0.029737712 12 1 -0.006329463 0.000032236 -0.002723399 13 1 -0.004424621 0.000043241 0.003402180 14 1 0.027707041 0.014189956 0.013450880 15 1 -0.024748205 0.019689181 0.012243013 16 1 -0.003000984 -0.032461670 0.007673539 ------------------------------------------------------------------- Cartesian Forces: Max 0.069583030 RMS 0.020344813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054753893 RMS 0.013385304 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-02 DEPred=-4.99D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0149D-01 Trust test= 9.21D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01813 0.01947 0.02394 0.02641 0.02797 Eigenvalues --- 0.02813 0.02818 0.02826 0.02834 0.02842 Eigenvalues --- 0.02844 0.07593 0.07670 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21526 0.22028 0.22896 0.23125 0.25000 Eigenvalues --- 0.25089 0.29392 0.32126 0.32145 0.33221 Eigenvalues --- 0.33253 0.33266 0.33283 0.45673 0.49865 Eigenvalues --- 0.50032 0.50327 0.53246 0.55808 0.56189 Eigenvalues --- 0.56549 0.63033 RFO step: Lambda=-1.25514424D-02 EMin= 1.81278286D-02 Quartic linear search produced a step of 1.15777. Iteration 1 RMS(Cart)= 0.06589767 RMS(Int)= 0.01244530 Iteration 2 RMS(Cart)= 0.01767710 RMS(Int)= 0.00082340 Iteration 3 RMS(Cart)= 0.00087930 RMS(Int)= 0.00030793 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00030793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68502 0.03622 0.06563 0.03159 0.09722 2.78224 R2 2.04128 -0.03388 -0.07484 -0.06097 -0.13581 1.90547 R3 2.04184 -0.03387 -0.07460 -0.06151 -0.13612 1.90572 R4 2.04329 -0.03316 -0.07229 -0.06158 -0.13387 1.90942 R5 2.59106 0.02621 0.05446 -0.00631 0.04815 2.63921 R6 2.58967 0.02551 0.05285 -0.00592 0.04691 2.63658 R7 2.57741 0.02645 0.04854 0.00480 0.05336 2.63077 R8 2.07695 -0.00552 -0.01081 -0.01183 -0.02264 2.05432 R9 2.59417 0.02906 0.06195 -0.01010 0.05186 2.64603 R10 2.07245 -0.00685 -0.01549 -0.01033 -0.02583 2.04662 R11 2.59853 0.02752 0.05879 -0.00856 0.05023 2.64875 R12 2.63456 -0.00647 0.03005 -0.08651 -0.05646 2.57811 R13 2.57815 0.02726 0.04971 0.00537 0.05507 2.63322 R14 2.07528 -0.00632 -0.01190 -0.01451 -0.02641 2.04886 R15 2.07651 -0.00537 -0.01090 -0.01068 -0.02158 2.05492 R16 1.84804 0.00211 0.01607 -0.02278 -0.00672 1.84133 A1 1.96792 -0.00175 -0.00182 -0.01790 -0.01968 1.94824 A2 1.95983 -0.00003 0.00442 -0.01130 -0.00697 1.95286 A3 1.94311 0.00640 0.02844 0.00952 0.03798 1.98109 A4 1.84647 0.00076 -0.00257 0.01472 0.01206 1.85853 A5 1.86866 -0.00260 -0.01449 0.00378 -0.01057 1.85809 A6 1.87135 -0.00327 -0.01688 0.00280 -0.01416 1.85719 A7 2.10593 -0.00664 -0.01544 -0.02121 -0.03669 2.06923 A8 2.11296 -0.00732 -0.01689 -0.02362 -0.04056 2.07240 A9 2.06430 0.01396 0.03234 0.04484 0.07722 2.14151 A10 2.10736 -0.00714 -0.01734 -0.02296 -0.04024 2.06712 A11 2.10136 0.00444 0.01196 0.01411 0.02600 2.12736 A12 2.07446 0.00270 0.00538 0.00884 0.01416 2.08862 A13 2.11936 -0.00528 -0.01103 -0.01892 -0.02985 2.08951 A14 2.08589 0.00341 0.00739 0.01429 0.02163 2.10752 A15 2.07792 0.00188 0.00363 0.00461 0.00819 2.08611 A16 2.04960 0.01071 0.02380 0.03975 0.06300 2.11260 A17 2.08716 -0.00596 -0.00746 -0.03454 -0.04259 2.04457 A18 2.14641 -0.00474 -0.01629 -0.00489 -0.02179 2.12462 A19 2.11782 -0.00539 -0.01282 -0.01623 -0.02901 2.08881 A20 2.08410 0.00407 0.01302 0.00868 0.02166 2.10576 A21 2.08122 0.00132 -0.00022 0.00749 0.00722 2.08845 A22 2.10786 -0.00685 -0.01489 -0.02629 -0.04115 2.06671 A23 2.10375 0.00405 0.01054 0.01320 0.02372 2.12747 A24 2.07157 0.00280 0.00434 0.01308 0.01739 2.08896 A25 1.64279 0.05475 0.27411 -0.00245 0.27166 1.91445 D1 2.71014 0.00008 0.00026 0.00497 0.00511 2.71524 D2 -0.42924 -0.00023 -0.00122 -0.00468 -0.00560 -0.43484 D3 0.62618 0.00036 0.00172 0.00663 0.00814 0.63432 D4 -2.51320 0.00004 0.00024 -0.00303 -0.00257 -2.51577 D5 -1.47236 0.00008 0.00058 0.00415 0.00443 -1.46793 D6 1.67145 -0.00023 -0.00090 -0.00550 -0.00628 1.66517 D7 -3.13615 -0.00073 -0.00366 -0.02024 -0.02418 3.12286 D8 0.00659 -0.00038 -0.00225 -0.00927 -0.01172 -0.00513 D9 0.00329 -0.00045 -0.00231 -0.01093 -0.01318 -0.00989 D10 -3.13716 -0.00010 -0.00090 0.00004 -0.00071 -3.13788 D11 3.13554 0.00047 0.00282 0.01113 0.01400 -3.13365 D12 -0.00471 0.00072 0.00389 0.01913 0.02310 0.01839 D13 -0.00389 0.00019 0.00146 0.00177 0.00296 -0.00093 D14 3.13905 0.00044 0.00253 0.00977 0.01207 -3.13206 D15 0.00529 0.00007 -0.00007 0.00402 0.00391 0.00920 D16 3.14059 -0.00002 -0.00028 0.00063 0.00031 3.14090 D17 -3.13742 -0.00027 -0.00146 -0.00678 -0.00827 3.13750 D18 -0.00213 -0.00036 -0.00167 -0.01017 -0.01186 -0.01398 D19 -0.01285 0.00048 0.00306 0.01157 0.01483 0.00197 D20 3.13508 -0.00108 -0.00270 -0.04448 -0.04739 3.08769 D21 3.13501 0.00057 0.00325 0.01490 0.01833 -3.12985 D22 -0.00024 -0.00100 -0.00251 -0.04114 -0.04389 -0.04413 D23 0.01224 -0.00075 -0.00393 -0.02078 -0.02520 -0.01297 D24 -3.13965 -0.00119 -0.00712 -0.02721 -0.03491 3.10862 D25 -3.13593 0.00087 0.00212 0.03721 0.03984 -3.09609 D26 -0.00463 0.00043 -0.00107 0.03078 0.03012 0.02550 D27 2.41029 0.00419 0.01240 0.19703 0.20801 2.61829 D28 -0.72460 0.00248 0.00602 0.13757 0.14501 -0.57959 D29 -0.00405 0.00045 0.00179 0.01458 0.01630 0.01225 D30 3.13622 0.00020 0.00074 0.00673 0.00740 -3.13956 D31 -3.13537 0.00087 0.00492 0.02100 0.02583 -3.10954 D32 0.00490 0.00062 0.00387 0.01315 0.01693 0.02183 Item Value Threshold Converged? Maximum Force 0.054754 0.000450 NO RMS Force 0.013385 0.000300 NO Maximum Displacement 0.421909 0.001800 NO RMS Displacement 0.076072 0.001200 NO Predicted change in Energy=-2.126282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007600 -0.010971 -0.087723 2 6 0 0.007356 -0.005867 1.384563 3 6 0 1.233924 -0.007870 2.052433 4 6 0 1.230931 0.019900 3.444294 5 6 0 0.013418 0.037685 4.135642 6 6 0 -1.208207 0.025619 3.448521 7 6 0 -1.216008 0.011154 2.055178 8 1 0 -2.163682 0.003709 1.521943 9 1 0 -2.147084 0.008773 3.990500 10 8 0 0.070699 -0.000748 5.498172 11 1 0 -0.695401 0.470920 5.872405 12 1 0 2.160395 0.018729 4.000204 13 1 0 2.179654 -0.017795 1.516450 14 1 0 -0.847144 -0.396894 -0.458145 15 1 0 0.759432 -0.569473 -0.461658 16 1 0 0.106054 0.908945 -0.493937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472295 0.000000 3 C 2.466607 1.396611 0.000000 4 C 3.737999 2.395890 1.392141 0.000000 5 C 4.223650 2.751431 2.414844 1.400220 0.000000 6 C 3.739592 2.395519 2.813217 2.439149 1.401660 7 C 2.467738 1.395219 2.450008 2.813757 2.416718 8 H 2.702907 2.175402 3.438791 3.901165 3.401815 9 H 4.612479 3.381233 3.897127 3.421907 2.165566 10 O 5.586261 4.114099 3.636792 2.359021 1.364274 11 H 6.020761 4.567485 4.306243 3.132076 1.925218 12 H 4.620233 3.387883 2.157050 1.083023 2.151327 13 H 2.700229 2.176330 1.087097 2.148971 3.399385 14 H 1.008333 2.068489 3.284081 4.440850 4.693859 15 H 1.008466 2.071667 2.619389 3.978208 4.696845 16 H 1.010419 2.091742 2.932003 4.191111 4.711760 6 7 8 9 10 6 C 0.000000 7 C 1.393440 0.000000 8 H 2.150608 1.087419 0.000000 9 H 1.084212 2.147645 2.468618 0.000000 10 O 2.416064 3.675590 4.561016 2.681739 0.000000 11 H 2.517237 3.879902 4.615263 2.421267 0.974388 12 H 3.413485 3.896572 4.983938 4.307501 2.571209 13 H 3.900306 3.438254 4.343392 4.984204 4.505784 14 H 3.946001 2.572812 2.411328 4.652403 6.039626 15 H 4.417606 3.251762 3.578799 5.348263 6.026390 16 H 4.248591 3.008632 3.167795 5.098737 6.060871 11 12 13 14 15 11 H 0.000000 12 H 3.444588 0.000000 13 H 5.242054 2.484096 0.000000 14 H 6.391557 5.393969 3.633765 0.000000 15 H 6.581741 4.713480 2.496857 1.615822 0.000000 16 H 6.431525 5.020966 3.033203 1.617122 1.616683 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.765462 -0.013675 0.009773 2 6 0 -1.293249 -0.005578 -0.003629 3 6 0 -0.632310 1.224740 -0.002317 4 6 0 0.759785 1.229414 0.007928 5 6 0 1.458084 0.015747 0.005400 6 6 0 0.777690 -1.209605 -0.009689 7 6 0 -0.615659 -1.225208 -0.006716 8 1 0 -1.143651 -2.175791 -0.016505 9 1 0 1.324642 -2.145177 -0.042307 10 8 0 2.819679 0.081152 -0.049605 11 1 0 3.204103 -0.687237 0.409989 12 1 0 1.310442 2.162000 0.008643 13 1 0 -1.173643 2.167452 0.003522 14 1 0 -3.135951 -0.866821 -0.379606 15 1 0 -3.150604 0.741272 -0.536784 16 1 0 -3.160575 0.073743 0.935619 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3778933 1.4392289 1.1432262 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.0504285161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000457 -0.000473 Ang= 0.08 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) = -360.938641701 A.U. after 14 cycles NFock= 14 Conv=0.45D-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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5123240087D-01 E2= -0.1466105713D+00 alpha-beta T2 = 0.2687007436D+00 E2= -0.8030906692D+00 beta-beta T2 = 0.5123240087D-01 E2= -0.1466105713D+00 ANorm= 0.1170967782D+01 E2 = -0.1096311812D+01 EUMP2 = -0.36203495351293D+03 IDoAtm=1111111111111111 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=4.51D-03 Max=7.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=8.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.98D-04 Max=4.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.17D-05 Max=8.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.89D-05 Max=3.06D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.95D-06 Max=9.57D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.25D-06 Max=3.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.16D-07 Max=6.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.93D-07 Max=2.88D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.27D-08 Max=4.62D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=9.38D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.39D-09 Max=4.25D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.07D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.67D-10 Max=9.63D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.62D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.47D-11 Max=9.12D-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 7 0.000077079 0.001138875 0.007834608 2 6 0.000000967 -0.000713567 0.011778891 3 6 -0.003751703 0.000750204 -0.000559524 4 6 -0.001884971 -0.001953589 -0.003692651 5 6 -0.003215356 -0.001242205 0.007983088 6 6 0.003579613 0.000860289 -0.004653690 7 6 0.003593853 0.001103831 -0.001725988 8 1 -0.000531452 -0.000127377 -0.000909039 9 1 -0.001292260 0.000072343 0.001419807 10 8 0.004169896 0.004894428 -0.004613674 11 1 -0.002021717 -0.003344584 0.001445778 12 1 0.000919908 0.000147243 0.001711961 13 1 0.000629995 -0.000082648 -0.000997943 14 1 -0.016524663 -0.007888922 -0.005369284 15 1 0.014460627 -0.011366010 -0.005210632 16 1 0.001790184 0.017751689 -0.004441707 ------------------------------------------------------------------- Cartesian Forces: Max 0.017751689 RMS 0.005633727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019007426 RMS 0.004156680 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.12D-02 DEPred=-2.13D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5343D+00 Trust test= 9.98D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01813 0.01895 0.02423 0.02666 0.02796 Eigenvalues --- 0.02812 0.02818 0.02827 0.02834 0.02842 Eigenvalues --- 0.02844 0.07488 0.07693 0.15680 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16030 Eigenvalues --- 0.18497 0.22005 0.22935 0.23694 0.24999 Eigenvalues --- 0.25058 0.32126 0.32144 0.33174 0.33250 Eigenvalues --- 0.33266 0.33283 0.37358 0.43900 0.49791 Eigenvalues --- 0.50435 0.50587 0.53321 0.55808 0.56163 Eigenvalues --- 0.56480 0.62241 RFO step: Lambda=-3.65750854D-03 EMin= 1.81278240D-02 Quartic linear search produced a step of -0.10293. Iteration 1 RMS(Cart)= 0.02794822 RMS(Int)= 0.00209664 Iteration 2 RMS(Cart)= 0.00207461 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00003670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78224 0.00719 -0.01001 0.02681 0.01681 2.79904 R2 1.90547 0.01900 0.01398 0.03325 0.04723 1.95270 R3 1.90572 0.01901 0.01401 0.03327 0.04728 1.95300 R4 1.90942 0.01812 0.01378 0.03113 0.04491 1.95433 R5 2.63921 -0.00408 -0.00496 0.00005 -0.00491 2.63430 R6 2.63658 -0.00440 -0.00483 -0.00060 -0.00543 2.63115 R7 2.63077 -0.00058 -0.00549 0.00648 0.00099 2.63175 R8 2.05432 0.00104 0.00233 -0.00034 0.00199 2.05631 R9 2.64603 0.00019 -0.00534 0.00810 0.00276 2.64880 R10 2.04662 0.00167 0.00266 0.00081 0.00347 2.05009 R11 2.64875 0.00021 -0.00517 0.00794 0.00276 2.65152 R12 2.57811 -0.00312 0.00581 -0.01206 -0.00625 2.57185 R13 2.63322 0.00018 -0.00567 0.00798 0.00231 2.63553 R14 2.04886 0.00183 0.00272 0.00125 0.00397 2.05283 R15 2.05492 0.00091 0.00222 -0.00056 0.00167 2.05659 R16 1.84133 0.00053 0.00069 0.00033 0.00102 1.84235 A1 1.94824 -0.00118 0.00203 -0.00910 -0.00712 1.94112 A2 1.95286 -0.00152 0.00072 -0.00895 -0.00827 1.94459 A3 1.98109 -0.00317 -0.00391 -0.01112 -0.01509 1.96600 A4 1.85853 0.00144 -0.00124 0.00921 0.00795 1.86648 A5 1.85809 0.00239 0.00109 0.01101 0.01203 1.87012 A6 1.85719 0.00262 0.00146 0.01185 0.01325 1.87044 A7 2.06923 -0.00042 0.00378 -0.00578 -0.00201 2.06722 A8 2.07240 -0.00051 0.00417 -0.00662 -0.00246 2.06995 A9 2.14151 0.00092 -0.00795 0.01233 0.00436 2.14588 A10 2.06712 0.00015 0.00414 -0.00626 -0.00212 2.06500 A11 2.12736 -0.00065 -0.00268 0.00091 -0.00176 2.12560 A12 2.08862 0.00050 -0.00146 0.00535 0.00390 2.09252 A13 2.08951 0.00108 0.00307 0.00077 0.00384 2.09335 A14 2.10752 0.00048 -0.00223 0.00615 0.00393 2.11145 A15 2.08611 -0.00156 -0.00084 -0.00690 -0.00774 2.07837 A16 2.11260 -0.00310 -0.00648 -0.00091 -0.00734 2.10526 A17 2.04457 -0.00187 0.00438 -0.01307 -0.00862 2.03594 A18 2.12462 0.00496 0.00224 0.01336 0.01566 2.14028 A19 2.08881 0.00103 0.00299 0.00092 0.00390 2.09271 A20 2.10576 -0.00111 -0.00223 -0.00248 -0.00471 2.10105 A21 2.08845 0.00008 -0.00074 0.00161 0.00087 2.08931 A22 2.06671 -0.00008 0.00424 -0.00694 -0.00272 2.06399 A23 2.12747 -0.00051 -0.00244 0.00099 -0.00145 2.12602 A24 2.08896 0.00059 -0.00179 0.00588 0.00409 2.09305 A25 1.91445 0.00250 -0.02796 0.06056 0.03259 1.94705 D1 2.71524 0.00012 -0.00053 0.00501 0.00448 2.71972 D2 -0.43484 -0.00012 0.00058 -0.00485 -0.00430 -0.43914 D3 0.63432 0.00013 -0.00084 0.00557 0.00475 0.63907 D4 -2.51577 -0.00011 0.00026 -0.00429 -0.00402 -2.51979 D5 -1.46793 0.00011 -0.00046 0.00473 0.00429 -1.46364 D6 1.66517 -0.00013 0.00065 -0.00513 -0.00449 1.66068 D7 3.12286 -0.00007 0.00249 -0.00708 -0.00457 3.11829 D8 -0.00513 -0.00013 0.00121 -0.00694 -0.00572 -0.01085 D9 -0.00989 0.00018 0.00136 0.00329 0.00465 -0.00524 D10 -3.13788 0.00012 0.00007 0.00343 0.00351 -3.13437 D11 -3.13365 -0.00003 -0.00144 0.00281 0.00138 -3.13228 D12 0.01839 0.00020 -0.00238 0.01039 0.00800 0.02640 D13 -0.00093 -0.00028 -0.00031 -0.00757 -0.00785 -0.00878 D14 -3.13206 -0.00006 -0.00124 0.00000 -0.00123 -3.13329 D15 0.00920 -0.00005 -0.00040 -0.00162 -0.00201 0.00719 D16 3.14090 0.00006 -0.00003 0.00055 0.00054 3.14144 D17 3.13750 0.00000 0.00085 -0.00179 -0.00093 3.13657 D18 -0.01398 0.00011 0.00122 0.00038 0.00162 -0.01237 D19 0.00197 0.00003 -0.00153 0.00438 0.00282 0.00479 D20 3.08769 0.00015 0.00488 -0.00733 -0.00239 3.08530 D21 -3.12985 -0.00009 -0.00189 0.00216 0.00025 -3.12960 D22 -0.04413 0.00003 0.00452 -0.00954 -0.00496 -0.04909 D23 -0.01297 -0.00013 0.00259 -0.00878 -0.00613 -0.01910 D24 3.10862 0.00004 0.00359 -0.00595 -0.00231 3.10632 D25 -3.09609 -0.00002 -0.00410 0.00435 0.00024 -3.09586 D26 0.02550 0.00015 -0.00310 0.00718 0.00406 0.02956 D27 2.61829 0.00346 -0.02141 0.17053 0.14928 2.76757 D28 -0.57959 0.00331 -0.01493 0.15824 0.14315 -0.43644 D29 0.01225 0.00027 -0.00168 0.01012 0.00846 0.02070 D30 -3.13956 0.00004 -0.00076 0.00269 0.00193 -3.13764 D31 -3.10954 0.00012 -0.00266 0.00736 0.00472 -3.10482 D32 0.02183 -0.00011 -0.00174 -0.00007 -0.00181 0.02002 Item Value Threshold Converged? Maximum Force 0.019007 0.000450 NO RMS Force 0.004157 0.000300 NO Maximum Displacement 0.170598 0.001800 NO RMS Displacement 0.028213 0.001200 NO Predicted change in Energy=-2.179744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007464 -0.020009 -0.094593 2 6 0 0.007759 -0.008692 1.386553 3 6 0 1.233627 -0.007393 2.050269 4 6 0 1.231053 0.031825 3.442379 5 6 0 0.015166 0.059942 4.139189 6 6 0 -1.205528 0.043205 3.447539 7 6 0 -1.214319 0.021275 2.053077 8 1 0 -2.160951 0.012020 1.516232 9 1 0 -2.145431 0.032061 3.992084 10 8 0 0.089300 0.029215 5.497787 11 1 0 -0.721881 0.380644 5.908846 12 1 0 2.160054 0.034279 4.002622 13 1 0 2.178013 -0.024464 1.509973 14 1 0 -0.872643 -0.414579 -0.465390 15 1 0 0.777865 -0.599109 -0.467711 16 1 0 0.112386 0.925595 -0.500012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.481190 0.000000 3 C 2.470642 1.394013 0.000000 4 C 3.742998 2.392595 1.392665 0.000000 5 C 4.234544 2.753501 2.419249 1.401683 0.000000 6 C 3.744602 2.392158 2.811476 2.436613 1.403123 7 C 2.471223 1.392346 2.448116 2.812493 2.421775 8 H 2.701445 2.172682 3.436383 3.900785 3.408472 9 H 4.619371 3.380337 3.897465 3.420938 2.165779 10 O 5.593195 4.112217 3.632658 2.351235 1.360966 11 H 6.060837 4.597291 4.343178 3.165293 1.943650 12 H 4.628581 3.387925 2.161408 1.084860 2.149384 13 H 2.699247 2.173817 1.088153 2.152695 3.405555 14 H 1.033326 2.090346 3.306163 4.460434 4.713335 15 H 1.033486 2.092834 2.626418 3.986510 4.715887 16 H 1.034186 2.107835 2.937956 4.194364 4.720274 6 7 8 9 10 6 C 0.000000 7 C 1.394662 0.000000 8 H 2.154936 1.088301 0.000000 9 H 1.086311 2.151007 2.475981 0.000000 10 O 2.424931 3.683139 4.573478 2.694656 0.000000 11 H 2.530971 3.903664 4.637010 2.412878 0.974928 12 H 3.411061 3.897087 4.985350 4.305498 2.554127 13 H 3.899627 3.435836 4.339121 4.985603 4.502029 14 H 3.953656 2.578641 2.401781 4.657097 6.056548 15 H 4.435719 3.272316 3.598076 5.369712 6.037887 16 H 4.254252 3.015991 3.172998 5.106374 6.064455 11 12 13 14 15 11 H 0.000000 12 H 3.472636 0.000000 13 H 5.284276 2.493406 0.000000 14 H 6.425418 5.418658 3.655235 0.000000 15 H 6.623416 4.721812 2.490354 1.660793 0.000000 16 H 6.485863 5.026042 3.034710 1.663594 1.663920 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.771672 -0.010198 0.007615 2 6 0 -1.290568 -0.004876 -0.007436 3 6 0 -0.630959 1.223203 -0.004257 4 6 0 0.761630 1.225036 0.010140 5 6 0 1.462815 0.011343 0.012260 6 6 0 0.774983 -1.211488 -0.005799 7 6 0 -0.619611 -1.224886 -0.002997 8 1 0 -1.153428 -2.173218 -0.013269 9 1 0 1.322323 -2.149309 -0.037137 10 8 0 2.820398 0.090539 -0.041819 11 1 0 3.240319 -0.723062 0.293150 12 1 0 1.318778 2.155895 0.013000 13 1 0 -1.174569 2.165835 -0.001152 14 1 0 -3.146561 -0.887149 -0.390100 15 1 0 -3.157587 0.765289 -0.556106 16 1 0 -3.160497 0.082798 0.961401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3792240 1.4350316 1.1405727 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.4890555231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.45D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 -0.000104 0.000370 Ang= -0.05 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) = -360.938438235 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0028 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5143338114D-01 E2= -0.1468767676D+00 alpha-beta T2 = 0.2702072239D+00 E2= -0.8050571122D+00 beta-beta T2 = 0.5143338114D-01 E2= -0.1468767676D+00 ANorm= 0.1171782397D+01 E2 = -0.1098810647D+01 EUMP2 = -0.36203724888207D+03 IDoAtm=1111111111111111 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=4.54D-03 Max=7.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-03 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=9.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.01D-04 Max=4.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.29D-05 Max=9.95D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.31D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-06 Max=3.47D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.28D-07 Max=7.21D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-07 Max=2.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.48D-08 Max=4.15D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.50D-08 Max=3.30D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.28D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.62D-09 Max=3.36D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.09D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.28D-10 Max=4.68D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.97D-11 Max=5.81D-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 7 -0.000065385 -0.000175546 -0.005870620 2 6 -0.000417785 -0.000913471 0.004117564 3 6 -0.001787853 0.001208593 0.001272631 4 6 -0.000375220 -0.001377306 -0.002452585 5 6 -0.004241846 -0.001692642 0.005977370 6 6 0.001880628 0.000801398 -0.002160149 7 6 0.002265139 0.000695991 0.000209820 8 1 -0.000203706 -0.000108489 -0.000041273 9 1 -0.000450953 0.000347387 0.000269525 10 8 0.004674360 0.003740711 -0.003336467 11 1 -0.001783030 -0.002619553 -0.001725002 12 1 0.000243028 0.000019245 0.000489149 13 1 0.000198174 -0.000172781 -0.000119422 14 1 0.002529565 0.000987176 0.000969494 15 1 -0.002215150 0.001484769 0.001049407 16 1 -0.000249967 -0.002225482 0.001350559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977370 RMS 0.002150941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004920481 RMS 0.001204190 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.30D-03 DEPred=-2.18D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.4270D+00 6.8806D-01 Trust test= 1.05D+00 RLast= 2.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.01813 0.02423 0.02675 0.02796 Eigenvalues --- 0.02811 0.02819 0.02827 0.02834 0.02843 Eigenvalues --- 0.02845 0.07614 0.07782 0.15779 0.15982 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16030 Eigenvalues --- 0.18808 0.22003 0.22885 0.23617 0.24656 Eigenvalues --- 0.24996 0.32126 0.32143 0.33147 0.33249 Eigenvalues --- 0.33263 0.33280 0.42761 0.47678 0.49734 Eigenvalues --- 0.50563 0.51423 0.53256 0.55810 0.56157 Eigenvalues --- 0.57077 0.62258 RFO step: Lambda=-1.14482454D-03 EMin= 1.37210989D-02 Quartic linear search produced a step of 0.12831. Iteration 1 RMS(Cart)= 0.02756280 RMS(Int)= 0.00279141 Iteration 2 RMS(Cart)= 0.00285454 RMS(Int)= 0.00002915 Iteration 3 RMS(Cart)= 0.00002161 RMS(Int)= 0.00002553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79904 0.00250 0.00216 0.01036 0.01252 2.81156 R2 1.95270 -0.00288 0.00606 -0.00577 0.00029 1.95299 R3 1.95300 -0.00286 0.00607 -0.00570 0.00037 1.95337 R4 1.95433 -0.00259 0.00576 -0.00498 0.00078 1.95511 R5 2.63430 -0.00173 -0.00063 -0.00222 -0.00285 2.63145 R6 2.63115 -0.00216 -0.00070 -0.00318 -0.00388 2.62727 R7 2.63175 -0.00191 0.00013 -0.00189 -0.00177 2.62999 R8 2.05631 0.00023 0.00026 0.00075 0.00100 2.05731 R9 2.64880 -0.00008 0.00035 0.00271 0.00307 2.65187 R10 2.05009 0.00046 0.00045 0.00150 0.00195 2.05204 R11 2.65152 -0.00091 0.00035 0.00094 0.00130 2.65282 R12 2.57185 -0.00492 -0.00080 -0.01000 -0.01080 2.56105 R13 2.63553 -0.00105 0.00030 0.00004 0.00034 2.63587 R14 2.05283 0.00052 0.00051 0.00197 0.00247 2.05530 R15 2.05659 0.00020 0.00021 0.00057 0.00078 2.05737 R16 1.84235 -0.00019 0.00013 0.00058 0.00071 1.84306 A1 1.94112 0.00018 -0.00091 0.00039 -0.00053 1.94058 A2 1.94459 0.00004 -0.00106 -0.00060 -0.00167 1.94292 A3 1.96600 -0.00049 -0.00194 -0.00414 -0.00608 1.95992 A4 1.86648 -0.00011 0.00102 -0.00001 0.00100 1.86748 A5 1.87012 0.00018 0.00154 0.00226 0.00379 1.87391 A6 1.87044 0.00023 0.00170 0.00247 0.00415 1.87460 A7 2.06722 -0.00008 -0.00026 -0.00078 -0.00107 2.06616 A8 2.06995 0.00011 -0.00032 -0.00003 -0.00037 2.06957 A9 2.14588 -0.00003 0.00056 0.00063 0.00115 2.14703 A10 2.06500 0.00022 -0.00027 -0.00027 -0.00055 2.06445 A11 2.12560 -0.00012 -0.00023 -0.00015 -0.00038 2.12522 A12 2.09252 -0.00010 0.00050 0.00049 0.00098 2.09350 A13 2.09335 0.00037 0.00049 0.00225 0.00275 2.09610 A14 2.11145 0.00012 0.00050 0.00183 0.00232 2.11377 A15 2.07837 -0.00049 -0.00099 -0.00404 -0.00505 2.07332 A16 2.10526 -0.00104 -0.00094 -0.00427 -0.00523 2.10003 A17 2.03594 -0.00162 -0.00111 -0.00831 -0.00947 2.02648 A18 2.14028 0.00268 0.00201 0.01347 0.01544 2.15572 A19 2.09271 0.00020 0.00050 0.00146 0.00197 2.09467 A20 2.10105 -0.00011 -0.00060 -0.00083 -0.00145 2.09960 A21 2.08931 -0.00009 0.00011 -0.00051 -0.00042 2.08889 A22 2.06399 0.00027 -0.00035 0.00022 -0.00013 2.06386 A23 2.12602 -0.00007 -0.00019 0.00010 -0.00009 2.12593 A24 2.09305 -0.00020 0.00052 -0.00035 0.00018 2.09322 A25 1.94705 -0.00335 0.00418 -0.00470 -0.00052 1.94653 D1 2.71972 0.00011 0.00057 0.00593 0.00650 2.72622 D2 -0.43914 -0.00013 -0.00055 -0.00591 -0.00646 -0.44560 D3 0.63907 0.00012 0.00061 0.00609 0.00670 0.64577 D4 -2.51979 -0.00012 -0.00052 -0.00575 -0.00626 -2.52605 D5 -1.46364 0.00014 0.00055 0.00624 0.00678 -1.45686 D6 1.66068 -0.00010 -0.00058 -0.00561 -0.00618 1.65450 D7 3.11829 -0.00002 -0.00059 -0.00214 -0.00272 3.11556 D8 -0.01085 -0.00018 -0.00073 -0.00878 -0.00952 -0.02037 D9 -0.00524 0.00023 0.00060 0.01026 0.01087 0.00563 D10 -3.13437 0.00007 0.00045 0.00362 0.00407 -3.13030 D11 -3.13228 0.00008 0.00018 0.00422 0.00442 -3.12786 D12 0.02640 0.00011 0.00103 0.00599 0.00701 0.03341 D13 -0.00878 -0.00018 -0.00101 -0.00820 -0.00920 -0.01798 D14 -3.13329 -0.00014 -0.00016 -0.00644 -0.00661 -3.13990 D15 0.00719 -0.00014 -0.00026 -0.00613 -0.00641 0.00078 D16 3.14144 0.00002 0.00007 -0.00014 -0.00010 3.14134 D17 3.13657 0.00002 -0.00012 0.00037 0.00024 3.13681 D18 -0.01237 0.00018 0.00021 0.00635 0.00656 -0.00581 D19 0.00479 0.00000 0.00036 0.00040 0.00078 0.00557 D20 3.08530 0.00050 -0.00031 0.01686 0.01644 3.10174 D21 -3.12960 -0.00016 0.00003 -0.00550 -0.00542 -3.13501 D22 -0.04909 0.00034 -0.00064 0.01096 0.01024 -0.03885 D23 -0.01910 0.00006 -0.00079 0.00169 0.00090 -0.01819 D24 3.10632 0.00029 -0.00030 0.01111 0.01083 3.11714 D25 -3.09586 -0.00031 0.00003 -0.01495 -0.01500 -3.11086 D26 0.02956 -0.00008 0.00052 -0.00553 -0.00508 0.02448 D27 2.76757 0.00248 0.01915 0.15336 0.17248 2.94006 D28 -0.43644 0.00285 0.01837 0.16948 0.18787 -0.24856 D29 0.02070 0.00004 0.00109 0.00209 0.00315 0.02386 D30 -3.13764 0.00000 0.00025 0.00036 0.00061 -3.13703 D31 -3.10482 -0.00019 0.00061 -0.00727 -0.00670 -3.11152 D32 0.02002 -0.00022 -0.00023 -0.00899 -0.00924 0.01078 Item Value Threshold Converged? Maximum Force 0.004920 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.192385 0.001800 NO RMS Displacement 0.027702 0.001200 NO Predicted change in Energy=-6.074742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006809 -0.028813 -0.098792 2 6 0 0.007658 -0.013674 1.388945 3 6 0 1.233154 -0.005565 2.050124 4 6 0 1.231737 0.040487 3.441091 5 6 0 0.016987 0.076419 4.142776 6 6 0 -1.203157 0.059456 3.448767 7 6 0 -1.212354 0.028627 2.054295 8 1 0 -2.159401 0.019806 1.517339 9 1 0 -2.144443 0.064367 3.993629 10 8 0 0.108896 0.071695 5.494897 11 1 0 -0.747759 0.278838 5.912569 12 1 0 2.160820 0.048413 4.003142 13 1 0 2.177007 -0.028868 1.508062 14 1 0 -0.874644 -0.422433 -0.467820 15 1 0 0.776280 -0.611253 -0.469164 16 1 0 0.114345 0.918313 -0.501015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487815 0.000000 3 C 2.474329 1.392503 0.000000 4 C 3.746468 2.390106 1.391730 0.000000 5 C 4.242886 2.755320 2.421771 1.403307 0.000000 6 C 3.749265 2.390458 2.809990 2.434980 1.403812 7 C 2.474963 1.390291 2.445750 2.810146 2.423905 8 H 2.703093 2.171118 3.434230 3.898855 3.410688 9 H 4.624336 3.379646 3.897470 3.421178 2.166604 10 O 5.595523 4.108087 3.624415 2.340911 1.355249 11 H 6.066340 4.595584 4.350102 3.175440 1.938550 12 H 4.633746 3.387328 2.162813 1.085892 2.148558 13 H 2.700322 2.172670 1.088684 2.152893 3.408591 14 H 1.033478 2.095976 3.310080 4.464383 4.722441 15 H 1.033681 2.097725 2.631046 3.990275 4.724342 16 H 1.034599 2.109960 2.934893 4.190387 4.720493 6 7 8 9 10 6 C 0.000000 7 C 1.394843 0.000000 8 H 2.155548 1.088714 0.000000 9 H 1.087620 2.151995 2.476736 0.000000 10 O 2.430695 3.685823 4.579173 2.707655 0.000000 11 H 2.515122 3.894192 4.623622 2.383077 0.975303 12 H 3.409369 3.895728 4.984411 4.305303 2.536980 13 H 3.898673 3.433576 4.336692 4.986148 4.492444 14 H 3.959771 2.584292 2.405625 4.664107 6.063456 15 H 4.440518 3.275966 3.600368 5.376207 6.040020 16 H 4.251379 3.013516 3.170329 5.102271 6.055390 11 12 13 14 15 11 H 0.000000 12 H 3.486952 0.000000 13 H 5.296095 2.496330 0.000000 14 H 6.420065 5.424504 3.656716 0.000000 15 H 6.621289 4.727963 2.492114 1.661687 0.000000 16 H 6.502785 5.023169 3.031191 1.666373 1.666956 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.776010 -0.006693 0.007885 2 6 0 -1.288338 -0.004450 -0.012592 3 6 0 -0.628095 1.221555 -0.005256 4 6 0 0.763576 1.221049 0.007457 5 6 0 1.466853 0.006696 0.011646 6 6 0 0.773573 -1.213885 -0.003689 7 6 0 -0.621229 -1.224182 -0.001232 8 1 0 -1.157516 -2.171620 -0.008833 9 1 0 1.319119 -2.154581 -0.023395 10 8 0 2.818401 0.100090 -0.024321 11 1 0 3.241573 -0.758597 0.162218 12 1 0 1.324944 2.150562 0.013342 13 1 0 -1.171284 2.165047 -0.003971 14 1 0 -3.153684 -0.883641 -0.387589 15 1 0 -3.160818 0.769472 -0.556018 16 1 0 -3.155512 0.088788 0.965620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3860628 1.4342106 1.1399954 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.5046210500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.45D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000052 0.000376 Ang= -0.05 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) = -360.939205349 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0028 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5142864131D-01 E2= -0.1468910784D+00 alpha-beta T2 = 0.2702490362D+00 E2= -0.8051730828D+00 beta-beta T2 = 0.5142864131D-01 E2= -0.1468910784D+00 ANorm= 0.1171796193D+01 E2 = -0.1098955240D+01 EUMP2 = -0.36203816058868D+03 IDoAtm=1111111111111111 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=4.57D-03 Max=8.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.50D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.06D-04 Max=5.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.42D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.02D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.46D-06 Max=3.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.47D-07 Max=7.58D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.17D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.61D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-08 Max=4.02D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.39D-09 Max=1.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.01D-09 Max=5.31D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.65D-10 Max=9.55D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.38D-10 Max=3.21D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.51D-11 Max=4.64D-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 7 -0.000003211 0.000152351 -0.002230338 2 6 -0.000658177 -0.000764596 -0.000495670 3 6 -0.000145783 0.001150538 0.001516012 4 6 0.000051602 -0.000740600 -0.001558282 5 6 -0.002359676 -0.001724054 0.001393565 6 6 0.001030815 0.000610345 0.000085531 7 6 0.001026794 0.000263290 0.000564911 8 1 0.000005353 -0.000083812 0.000303832 9 1 0.000014837 0.000291149 -0.000375968 10 8 0.002047827 0.002771704 -0.000912626 11 1 -0.000878763 -0.001717316 -0.001413523 12 1 -0.000125104 -0.000136674 -0.000201301 13 1 -0.000056855 -0.000198442 0.000234394 14 1 0.002725466 0.001245221 0.001013630 15 1 -0.002368096 0.001839975 0.001027719 16 1 -0.000307028 -0.002959078 0.001048113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959078 RMS 0.001251520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167798 RMS 0.000893167 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.12D-04 DEPred=-6.07D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.4270D+00 7.7959D-01 Trust test= 1.50D+00 RLast= 2.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01813 0.02421 0.02670 0.02797 Eigenvalues --- 0.02810 0.02817 0.02829 0.02834 0.02841 Eigenvalues --- 0.02854 0.07657 0.07798 0.15861 0.15971 Eigenvalues --- 0.15998 0.16000 0.16000 0.16016 0.16226 Eigenvalues --- 0.18594 0.21999 0.22933 0.23733 0.24985 Eigenvalues --- 0.25138 0.32127 0.32150 0.33215 0.33254 Eigenvalues --- 0.33275 0.33293 0.43477 0.49348 0.49651 Eigenvalues --- 0.50545 0.53143 0.54158 0.55820 0.56182 Eigenvalues --- 0.59392 0.60191 RFO step: Lambda=-2.04928134D-04 EMin= 6.72870873D-03 Quartic linear search produced a step of 0.90155. Iteration 1 RMS(Cart)= 0.02746184 RMS(Int)= 0.00312065 Iteration 2 RMS(Cart)= 0.00324924 RMS(Int)= 0.00006645 Iteration 3 RMS(Cart)= 0.00003109 RMS(Int)= 0.00006175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81156 -0.00086 0.01129 -0.00664 0.00465 2.81621 R2 1.95299 -0.00316 0.00026 -0.00456 -0.00431 1.94868 R3 1.95337 -0.00317 0.00033 -0.00464 -0.00431 1.94907 R4 1.95511 -0.00315 0.00070 -0.00543 -0.00473 1.95038 R5 2.63145 -0.00027 -0.00257 0.00130 -0.00129 2.63016 R6 2.62727 -0.00087 -0.00350 -0.00005 -0.00358 2.62369 R7 2.62999 -0.00189 -0.00159 -0.00326 -0.00486 2.62513 R8 2.05731 -0.00016 0.00091 -0.00102 -0.00011 2.05720 R9 2.65187 -0.00007 0.00277 0.00001 0.00280 2.65466 R10 2.05204 -0.00021 0.00176 -0.00171 0.00005 2.05208 R11 2.65282 -0.00148 0.00117 -0.00334 -0.00214 2.65068 R12 2.56105 -0.00225 -0.00974 0.00078 -0.00896 2.55209 R13 2.63587 -0.00112 0.00031 -0.00204 -0.00172 2.63415 R14 2.05530 -0.00020 0.00223 -0.00168 0.00055 2.05585 R15 2.05737 -0.00015 0.00070 -0.00094 -0.00023 2.05714 R16 1.84306 -0.00020 0.00064 0.00006 0.00070 1.84375 A1 1.94058 0.00011 -0.00048 0.00000 -0.00048 1.94010 A2 1.94292 0.00008 -0.00151 0.00011 -0.00141 1.94151 A3 1.95992 0.00020 -0.00549 0.00306 -0.00243 1.95749 A4 1.86748 -0.00009 0.00090 0.00009 0.00099 1.86847 A5 1.87391 -0.00015 0.00342 -0.00151 0.00191 1.87582 A6 1.87460 -0.00017 0.00375 -0.00198 0.00175 1.87635 A7 2.06616 0.00004 -0.00096 0.00037 -0.00064 2.06552 A8 2.06957 0.00019 -0.00034 0.00082 0.00043 2.07001 A9 2.14703 -0.00023 0.00104 -0.00129 -0.00032 2.14671 A10 2.06445 -0.00003 -0.00049 -0.00020 -0.00073 2.06373 A11 2.12522 0.00019 -0.00034 0.00179 0.00141 2.12663 A12 2.09350 -0.00016 0.00088 -0.00155 -0.00070 2.09280 A13 2.09610 0.00008 0.00248 -0.00021 0.00231 2.09841 A14 2.11377 -0.00016 0.00209 -0.00224 -0.00019 2.11358 A15 2.07332 0.00007 -0.00455 0.00245 -0.00214 2.07118 A16 2.10003 0.00002 -0.00471 0.00168 -0.00312 2.09691 A17 2.02648 -0.00023 -0.00853 0.00400 -0.00473 2.02174 A18 2.15572 0.00022 0.01392 -0.00503 0.00869 2.16441 A19 2.09467 -0.00009 0.00177 -0.00134 0.00046 2.09513 A20 2.09960 0.00037 -0.00131 0.00401 0.00264 2.10224 A21 2.08889 -0.00027 -0.00038 -0.00265 -0.00310 2.08580 A22 2.06386 0.00024 -0.00012 0.00146 0.00136 2.06522 A23 2.12593 0.00015 -0.00008 0.00167 0.00159 2.12752 A24 2.09322 -0.00039 0.00016 -0.00306 -0.00291 2.09032 A25 1.94653 -0.00276 -0.00047 -0.01038 -0.01085 1.93568 D1 2.72622 0.00008 0.00586 0.00211 0.00797 2.73419 D2 -0.44560 -0.00008 -0.00583 -0.00138 -0.00720 -0.45281 D3 0.64577 0.00008 0.00604 0.00194 0.00797 0.65374 D4 -2.52605 -0.00009 -0.00564 -0.00156 -0.00720 -2.53325 D5 -1.45686 0.00010 0.00611 0.00229 0.00840 -1.44846 D6 1.65450 -0.00006 -0.00557 -0.00121 -0.00678 1.64773 D7 3.11556 0.00002 -0.00246 0.00120 -0.00124 3.11432 D8 -0.02037 -0.00019 -0.00858 -0.00646 -0.01507 -0.03543 D9 0.00563 0.00018 0.00980 0.00482 0.01463 0.02026 D10 -3.13030 -0.00002 0.00367 -0.00284 0.00080 -3.12949 D11 -3.12786 0.00012 0.00398 0.00522 0.00922 -3.11864 D12 0.03341 0.00006 0.00632 0.00071 0.00701 0.04042 D13 -0.01798 -0.00004 -0.00830 0.00158 -0.00671 -0.02469 D14 -3.13990 -0.00011 -0.00596 -0.00293 -0.00891 3.13437 D15 0.00078 -0.00018 -0.00578 -0.00648 -0.01230 -0.01152 D16 3.14134 -0.00007 -0.00009 -0.00411 -0.00425 3.13709 D17 3.13681 0.00002 0.00022 0.00105 0.00125 3.13807 D18 -0.00581 0.00013 0.00591 0.00342 0.00930 0.00349 D19 0.00557 0.00004 0.00070 0.00189 0.00264 0.00821 D20 3.10174 0.00047 0.01482 0.01707 0.03167 3.13341 D21 -3.13501 -0.00006 -0.00488 -0.00042 -0.00522 -3.14023 D22 -0.03885 0.00036 0.00924 0.01476 0.02381 -0.01503 D23 -0.01819 0.00010 0.00081 0.00468 0.00549 -0.01270 D24 3.11714 0.00026 0.00976 0.00791 0.01772 3.13486 D25 -3.11086 -0.00035 -0.01353 -0.01193 -0.02563 -3.13649 D26 0.02448 -0.00018 -0.00458 -0.00870 -0.01340 0.01107 D27 2.94006 0.00137 0.15550 0.02109 0.17652 3.11658 D28 -0.24856 0.00181 0.16938 0.03700 0.20645 -0.04212 D29 0.02386 -0.00010 0.00284 -0.00631 -0.00350 0.02036 D30 -3.13703 -0.00003 0.00055 -0.00183 -0.00129 -3.13832 D31 -3.11152 -0.00026 -0.00604 -0.00955 -0.01564 -3.12715 D32 0.01078 -0.00019 -0.00833 -0.00507 -0.01343 -0.00265 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.194844 0.001800 NO RMS Displacement 0.027968 0.001200 NO Predicted change in Energy=-4.681997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006069 -0.035741 -0.099018 2 6 0 0.007502 -0.020005 1.391173 3 6 0 1.233029 -0.002233 2.050664 4 6 0 1.231795 0.045774 3.438991 5 6 0 0.017563 0.089133 4.144106 6 6 0 -1.201114 0.074220 3.449760 7 6 0 -1.210000 0.031601 2.056511 8 1 0 -2.158353 0.023269 1.522105 9 1 0 -2.144420 0.101317 3.991045 10 8 0 0.119613 0.124114 5.490298 11 1 0 -0.762001 0.175731 5.905064 12 1 0 2.161103 0.057188 4.000657 13 1 0 2.177084 -0.032374 1.509410 14 1 0 -0.873855 -0.428459 -0.466273 15 1 0 0.773958 -0.617555 -0.467293 16 1 0 0.113964 0.909835 -0.498358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.490275 0.000000 3 C 2.475416 1.391818 0.000000 4 C 3.745204 2.386792 1.389158 0.000000 5 C 4.244976 2.755113 2.422438 1.404786 0.000000 6 C 3.750094 2.389019 2.808624 2.433099 1.402680 7 C 2.475815 1.388398 2.443270 2.806032 2.422452 8 H 2.704855 2.170240 3.432418 3.894619 3.407908 9 H 4.622986 3.377102 3.896532 3.421502 2.167429 10 O 5.592754 4.103190 3.617561 2.334726 1.350508 11 H 6.056702 4.583192 4.343756 3.173897 1.927743 12 H 4.632509 3.384281 2.160400 1.085916 2.148572 13 H 2.701918 2.172837 1.088625 2.150107 3.408799 14 H 1.031199 2.096123 3.309924 4.462034 4.724206 15 H 1.031401 2.097241 2.632389 3.988569 4.726155 16 H 1.032098 2.108617 2.929451 4.183164 4.715434 6 7 8 9 10 6 C 0.000000 7 C 1.393930 0.000000 8 H 2.152848 1.088591 0.000000 9 H 1.087911 2.149517 2.470212 0.000000 10 O 2.431173 3.683385 4.576664 2.715534 0.000000 11 H 2.496325 3.877220 4.602539 2.362221 0.975673 12 H 3.407093 3.891619 4.980167 4.305760 2.528081 13 H 3.897248 3.431581 4.335812 4.985156 4.483876 14 H 3.961705 2.586327 2.409905 4.665049 6.064080 15 H 4.441033 3.275222 3.600945 5.376848 6.039134 16 H 4.244446 3.008576 3.167285 5.090063 6.039983 11 12 13 14 15 11 H 0.000000 12 H 3.490753 0.000000 13 H 5.291814 2.492907 0.000000 14 H 6.400898 5.422204 3.656288 0.000000 15 H 6.602682 4.726736 2.493704 1.658628 0.000000 16 H 6.504616 5.015867 3.029085 1.663685 1.664174 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.776465 -0.005613 0.011584 2 6 0 -1.286494 -0.004517 -0.018513 3 6 0 -0.626179 1.220625 -0.005527 4 6 0 0.762968 1.218655 -0.000269 5 6 0 1.468497 0.003906 0.006006 6 6 0 0.773434 -1.214420 -0.002962 7 6 0 -0.620472 -1.222637 -0.002812 8 1 0 -1.155338 -2.170758 -0.006703 9 1 0 1.314841 -2.158044 -0.004471 10 8 0 2.815178 0.105380 0.000849 11 1 0 3.230909 -0.776855 0.028520 12 1 0 1.325167 2.147692 0.005622 13 1 0 -1.167648 2.165037 -0.007052 14 1 0 -3.156050 -0.880458 -0.380757 15 1 0 -3.162092 0.769618 -0.548861 16 1 0 -3.146480 0.090335 0.970286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3933958 1.4361418 1.1413493 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.7725167538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000047 0.000099 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) = -360.939980379 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0027 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5137102491D-01 E2= -0.1468668098D+00 alpha-beta T2 = 0.2699017656D+00 E2= -0.8048942840D+00 beta-beta T2 = 0.5137102491D-01 E2= -0.1468668098D+00 ANorm= 0.1171598829D+01 E2 = -0.1098627904D+01 EUMP2 = -0.36203860828291D+03 IDoAtm=1111111111111111 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=4.58D-03 Max=8.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.39D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-04 Max=5.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.48D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-05 Max=3.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.92D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.50D-06 Max=3.40D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.56D-07 Max=7.38D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.22D-07 Max=3.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.75D-08 Max=8.73D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.02D-08 Max=4.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.73D-09 Max=2.67D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.37D-09 Max=5.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.79D-10 Max=7.85D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.23D-11 Max=4.28D-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 7 -0.000010158 -0.000043389 0.001087755 2 6 -0.000341013 -0.000329859 -0.002801772 3 6 0.000593453 0.000485398 0.000376261 4 6 -0.000108241 -0.000002366 0.000301275 5 6 0.000521809 -0.000570639 -0.002441835 6 6 0.000000449 0.000202873 0.001255548 7 6 -0.000201721 -0.000027846 0.000112303 8 1 0.000039629 -0.000050448 0.000090213 9 1 0.000181302 0.000033384 -0.000237236 10 8 -0.000615519 0.000643207 0.001702746 11 1 0.000090624 -0.000264179 -0.000200502 12 1 -0.000093118 -0.000171379 -0.000200154 13 1 -0.000094477 -0.000137586 0.000095373 14 1 0.001236676 0.000627308 0.000355578 15 1 -0.001074953 0.000898172 0.000313229 16 1 -0.000124742 -0.001292653 0.000191217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801772 RMS 0.000766277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949696 RMS 0.000465040 Search for a local minimum. Step number 6 out of a maximum of 83 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 4 5 6 DE= -4.48D-04 DEPred=-4.68D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.4270D+00 8.4220D-01 Trust test= 9.56D-01 RLast= 2.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00771 0.01813 0.02422 0.02658 0.02798 Eigenvalues --- 0.02809 0.02816 0.02831 0.02834 0.02841 Eigenvalues --- 0.02853 0.07676 0.07810 0.15844 0.15979 Eigenvalues --- 0.15998 0.16000 0.16001 0.16015 0.16219 Eigenvalues --- 0.18413 0.22002 0.22963 0.23730 0.24975 Eigenvalues --- 0.25744 0.32127 0.32151 0.33215 0.33254 Eigenvalues --- 0.33274 0.33303 0.44188 0.49082 0.50063 Eigenvalues --- 0.50527 0.53071 0.54337 0.55811 0.56105 Eigenvalues --- 0.57593 0.61261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.39564829D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12400 -0.12400 Iteration 1 RMS(Cart)= 0.00430038 RMS(Int)= 0.00007090 Iteration 2 RMS(Cart)= 0.00007533 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81621 -0.00195 0.00058 -0.00402 -0.00344 2.81277 R2 1.94868 -0.00142 -0.00053 -0.00191 -0.00245 1.94624 R3 1.94907 -0.00142 -0.00053 -0.00190 -0.00244 1.94663 R4 1.95038 -0.00127 -0.00059 -0.00142 -0.00201 1.94837 R5 2.63016 0.00069 -0.00016 0.00103 0.00086 2.63102 R6 2.62369 0.00035 -0.00044 0.00052 0.00007 2.62377 R7 2.62513 0.00002 -0.00060 0.00032 -0.00028 2.62485 R8 2.05720 -0.00013 -0.00001 -0.00017 -0.00018 2.05702 R9 2.65466 -0.00023 0.00035 -0.00079 -0.00044 2.65422 R10 2.05208 -0.00019 0.00001 -0.00025 -0.00024 2.05184 R11 2.65068 -0.00062 -0.00027 -0.00112 -0.00138 2.64930 R12 2.55209 0.00147 -0.00111 0.00353 0.00242 2.55451 R13 2.63415 0.00015 -0.00021 0.00037 0.00015 2.63430 R14 2.05585 -0.00027 0.00007 -0.00055 -0.00048 2.05537 R15 2.05714 -0.00008 -0.00003 -0.00003 -0.00006 2.05708 R16 1.84375 -0.00018 0.00009 -0.00037 -0.00028 1.84347 A1 1.94010 0.00011 -0.00006 0.00055 0.00049 1.94059 A2 1.94151 0.00018 -0.00017 0.00096 0.00079 1.94230 A3 1.95749 0.00035 -0.00030 0.00140 0.00110 1.95858 A4 1.86847 -0.00013 0.00012 -0.00058 -0.00046 1.86801 A5 1.87582 -0.00025 0.00024 -0.00121 -0.00097 1.87485 A6 1.87635 -0.00029 0.00022 -0.00134 -0.00112 1.87523 A7 2.06552 0.00018 -0.00008 0.00064 0.00055 2.06607 A8 2.07001 0.00017 0.00005 0.00048 0.00053 2.07054 A9 2.14671 -0.00035 -0.00004 -0.00116 -0.00121 2.14550 A10 2.06373 0.00001 -0.00009 0.00052 0.00042 2.06415 A11 2.12663 0.00002 0.00017 -0.00036 -0.00019 2.12644 A12 2.09280 -0.00004 -0.00009 -0.00019 -0.00028 2.09252 A13 2.09841 -0.00008 0.00029 -0.00042 -0.00013 2.09828 A14 2.11358 -0.00009 -0.00002 -0.00038 -0.00041 2.11317 A15 2.07118 0.00017 -0.00027 0.00081 0.00054 2.07171 A16 2.09691 0.00039 -0.00039 0.00078 0.00038 2.09729 A17 2.02174 0.00076 -0.00059 0.00336 0.00274 2.02449 A18 2.16441 -0.00115 0.00108 -0.00411 -0.00305 2.16135 A19 2.09513 -0.00004 0.00006 -0.00016 -0.00010 2.09503 A20 2.10224 0.00014 0.00033 0.00037 0.00069 2.10293 A21 2.08580 -0.00010 -0.00038 -0.00020 -0.00059 2.08521 A22 2.06522 0.00007 0.00017 0.00045 0.00062 2.06584 A23 2.12752 0.00002 0.00020 -0.00022 -0.00002 2.12750 A24 2.09032 -0.00009 -0.00036 -0.00022 -0.00058 2.08973 A25 1.93568 -0.00027 -0.00135 -0.00103 -0.00238 1.93330 D1 2.73419 0.00004 0.00099 0.00103 0.00202 2.73621 D2 -0.45281 -0.00001 -0.00089 0.00005 -0.00084 -0.45365 D3 0.65374 0.00002 0.00099 0.00076 0.00175 0.65550 D4 -2.53325 -0.00003 -0.00089 -0.00021 -0.00111 -2.53436 D5 -1.44846 0.00003 0.00104 0.00083 0.00188 -1.44659 D6 1.64773 -0.00002 -0.00084 -0.00014 -0.00098 1.64674 D7 3.11432 0.00001 -0.00015 0.00010 -0.00005 3.11427 D8 -0.03543 -0.00011 -0.00187 -0.00349 -0.00536 -0.04079 D9 0.02026 0.00004 0.00181 0.00107 0.00288 0.02315 D10 -3.12949 -0.00008 0.00010 -0.00252 -0.00242 -3.13191 D11 -3.11864 0.00007 0.00114 0.00198 0.00312 -3.11552 D12 0.04042 0.00003 0.00087 0.00107 0.00194 0.04237 D13 -0.02469 0.00004 -0.00083 0.00100 0.00017 -0.02452 D14 3.13437 0.00000 -0.00110 0.00010 -0.00100 3.13337 D15 -0.01152 -0.00009 -0.00153 -0.00233 -0.00386 -0.01538 D16 3.13709 -0.00010 -0.00053 -0.00308 -0.00361 3.13348 D17 3.13807 0.00003 0.00016 0.00119 0.00134 3.13941 D18 0.00349 0.00002 0.00115 0.00044 0.00159 0.00508 D19 0.00821 0.00005 0.00033 0.00154 0.00186 0.01008 D20 3.13341 0.00015 0.00393 0.00378 0.00771 3.14112 D21 -3.14023 0.00006 -0.00065 0.00226 0.00162 -3.13861 D22 -0.01503 0.00016 0.00295 0.00451 0.00746 -0.00757 D23 -0.01270 0.00003 0.00068 0.00059 0.00127 -0.01143 D24 3.13486 0.00004 0.00220 0.00040 0.00260 3.13746 D25 -3.13649 -0.00010 -0.00318 -0.00193 -0.00511 3.14158 D26 0.01107 -0.00009 -0.00166 -0.00212 -0.00378 0.00729 D27 3.11658 0.00016 0.02189 0.00366 0.02555 -3.14106 D28 -0.04212 0.00028 0.02560 0.00607 0.03167 -0.01045 D29 0.02036 -0.00007 -0.00043 -0.00181 -0.00224 0.01811 D30 -3.13832 -0.00003 -0.00016 -0.00092 -0.00109 -3.13941 D31 -3.12715 -0.00008 -0.00194 -0.00162 -0.00356 -3.13071 D32 -0.00265 -0.00004 -0.00167 -0.00074 -0.00240 -0.00505 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.024394 0.001800 NO RMS Displacement 0.004285 0.001200 NO Predicted change in Energy=-2.473122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005615 -0.035956 -0.097946 2 6 0 0.007731 -0.021292 1.390435 3 6 0 1.233572 -0.001163 2.050238 4 6 0 1.232722 0.045908 3.438451 5 6 0 0.018824 0.090716 4.143588 6 6 0 -1.199597 0.075976 3.450266 7 6 0 -1.209119 0.030524 2.057030 8 1 0 -2.157996 0.021325 1.523635 9 1 0 -2.142724 0.106619 3.991157 10 8 0 0.117628 0.134111 5.491064 11 1 0 -0.766642 0.162822 5.902023 12 1 0 2.162292 0.055679 3.999466 13 1 0 2.177507 -0.033699 1.509110 14 1 0 -0.873098 -0.428096 -0.465085 15 1 0 0.772453 -0.616196 -0.467288 16 1 0 0.112768 0.908537 -0.497301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488454 0.000000 3 C 2.474628 1.392275 0.000000 4 C 3.744142 2.387360 1.389011 0.000000 5 C 4.243446 2.755453 2.422017 1.404555 0.000000 6 C 3.748984 2.389563 2.808263 2.432533 1.401949 7 C 2.474655 1.388437 2.442905 2.805556 2.421816 8 H 2.704444 2.170238 3.432280 3.894110 3.406980 9 H 4.621305 3.377067 3.895916 3.420937 2.166974 10 O 5.592719 4.105044 3.619794 2.337613 1.351790 11 H 6.052728 4.581264 4.343270 3.174950 1.927238 12 H 4.631246 3.384539 2.159917 1.085787 2.148594 13 H 2.701805 2.173055 1.088528 2.149724 3.408206 14 H 1.029903 2.093872 3.308652 4.460577 4.722770 15 H 1.030112 2.095195 2.632268 3.988111 4.725237 16 H 1.031035 2.106931 2.928090 4.181933 4.713332 6 7 8 9 10 6 C 0.000000 7 C 1.394010 0.000000 8 H 2.152539 1.088560 0.000000 9 H 1.087654 2.149014 2.469043 0.000000 10 O 2.429674 3.682876 4.575115 2.712871 0.000000 11 H 2.491205 3.872629 4.596321 2.355455 0.975523 12 H 3.406513 3.891028 4.979539 4.305326 2.532126 13 H 3.896787 3.431264 4.335877 4.984441 4.486337 14 H 3.961144 2.585402 2.409968 4.664329 6.064101 15 H 4.440193 3.273691 3.599685 5.375728 6.041003 16 H 4.242493 3.007140 3.166653 5.086902 6.038234 11 12 13 14 15 11 H 0.000000 12 H 3.494260 0.000000 13 H 5.291911 2.492006 0.000000 14 H 6.395356 5.420318 3.655022 0.000000 15 H 6.598773 4.725988 2.493919 1.656267 0.000000 16 H 6.502368 5.014861 3.029297 1.661191 1.661594 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.775525 -0.007163 0.013203 2 6 0 -1.287434 -0.004869 -0.019626 3 6 0 -0.627133 1.220785 -0.005266 4 6 0 0.761875 1.219684 -0.002546 5 6 0 1.467893 0.005492 0.004570 6 6 0 0.774265 -1.212817 -0.003242 7 6 0 -0.619714 -1.222109 -0.004313 8 1 0 -1.153279 -2.170927 -0.008328 9 1 0 1.315711 -2.156123 -0.001659 10 8 0 2.816083 0.104075 0.006159 11 1 0 3.227611 -0.780386 0.010695 12 1 0 1.323061 2.149196 0.000917 13 1 0 -1.168877 2.164922 -0.008723 14 1 0 -3.155131 -0.881001 -0.377959 15 1 0 -3.163081 0.766769 -0.545331 16 1 0 -3.144509 0.088093 0.971227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3953819 1.4362533 1.1414920 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8134549588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.42D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000011 -0.000150 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) = -360.940125718 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0027 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5136007549D-01 E2= -0.1468571323D+00 alpha-beta T2 = 0.2698109053D+00 E2= -0.8047997265D+00 beta-beta T2 = 0.5136007549D-01 E2= -0.1468571323D+00 ANorm= 0.1171550706D+01 E2 = -0.1098513991D+01 EUMP2 = -0.36203863970876D+03 IDoAtm=1111111111111111 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=4.58D-03 Max=8.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.39D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.55D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-04 Max=5.36D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=3.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.87D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.49D-06 Max=3.44D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.52D-07 Max=6.93D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.20D-07 Max=3.73D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.71D-08 Max=8.49D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.98D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.74D-09 Max=2.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.39D-09 Max=5.64D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.87D-10 Max=7.89D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.30D-11 Max=4.32D-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 7 0.000021319 0.000078766 0.001050758 2 6 -0.000062172 -0.000158987 -0.001605955 3 6 0.000285872 0.000178388 0.000109309 4 6 -0.000000847 0.000035990 0.000547622 5 6 0.000412930 -0.000112628 -0.001029154 6 6 -0.000215449 0.000042849 0.000489646 7 6 -0.000309121 0.000007965 0.000110008 8 1 0.000025331 -0.000026167 0.000031092 9 1 0.000054501 -0.000019394 -0.000109296 10 8 -0.000200619 0.000116877 0.000477817 11 1 0.000046577 -0.000018975 -0.000026256 12 1 -0.000023898 -0.000076152 -0.000126582 13 1 -0.000035336 -0.000065045 0.000047124 14 1 0.000294871 0.000175226 0.000038773 15 1 -0.000262326 0.000236171 0.000009944 16 1 -0.000031630 -0.000394883 -0.000014850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605955 RMS 0.000368495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085541 RMS 0.000189208 Search for a local minimum. Step number 7 out of a maximum of 83 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 4 5 6 7 DE= -3.14D-05 DEPred=-2.47D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.4270D+00 1.3490D-01 Trust test= 1.27D+00 RLast= 4.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00809 0.01812 0.02416 0.02654 0.02745 Eigenvalues --- 0.02810 0.02811 0.02820 0.02833 0.02842 Eigenvalues --- 0.02843 0.07667 0.07801 0.15365 0.15971 Eigenvalues --- 0.15993 0.15999 0.16000 0.16021 0.16096 Eigenvalues --- 0.18493 0.21942 0.22599 0.23733 0.24972 Eigenvalues --- 0.25051 0.32127 0.32168 0.33215 0.33254 Eigenvalues --- 0.33275 0.33280 0.39697 0.47919 0.49568 Eigenvalues --- 0.50620 0.51053 0.53188 0.55862 0.56424 Eigenvalues --- 0.57423 0.60350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.63581519D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51862 -0.57797 0.05935 Iteration 1 RMS(Cart)= 0.00139489 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81277 -0.00109 -0.00206 -0.00138 -0.00344 2.80933 R2 1.94624 -0.00033 -0.00101 0.00027 -0.00075 1.94549 R3 1.94663 -0.00033 -0.00101 0.00027 -0.00074 1.94589 R4 1.94837 -0.00036 -0.00076 -0.00010 -0.00086 1.94751 R5 2.63102 0.00043 0.00052 0.00047 0.00099 2.63201 R6 2.62377 0.00036 0.00025 0.00057 0.00082 2.62458 R7 2.62485 0.00013 0.00014 0.00013 0.00027 2.62512 R8 2.05702 -0.00005 -0.00009 -0.00005 -0.00014 2.05688 R9 2.65422 -0.00023 -0.00039 -0.00044 -0.00084 2.65339 R10 2.05184 -0.00009 -0.00013 -0.00012 -0.00024 2.05160 R11 2.64930 -0.00001 -0.00059 0.00041 -0.00019 2.64911 R12 2.55451 0.00044 0.00179 -0.00047 0.00132 2.55583 R13 2.63430 0.00009 0.00018 -0.00002 0.00016 2.63446 R14 2.05537 -0.00010 -0.00028 -0.00004 -0.00032 2.05504 R15 2.05708 -0.00004 -0.00002 -0.00006 -0.00007 2.05701 R16 1.84347 -0.00005 -0.00019 0.00002 -0.00017 1.84330 A1 1.94059 0.00005 0.00028 0.00021 0.00050 1.94109 A2 1.94230 0.00010 0.00049 0.00046 0.00095 1.94326 A3 1.95858 0.00017 0.00071 0.00051 0.00122 1.95981 A4 1.86801 -0.00007 -0.00030 -0.00026 -0.00056 1.86745 A5 1.87485 -0.00013 -0.00062 -0.00049 -0.00110 1.87375 A6 1.87523 -0.00015 -0.00069 -0.00053 -0.00121 1.87402 A7 2.06607 0.00007 0.00032 0.00000 0.00032 2.06639 A8 2.07054 0.00007 0.00025 0.00007 0.00032 2.07087 A9 2.14550 -0.00014 -0.00061 -0.00009 -0.00069 2.14481 A10 2.06415 0.00005 0.00026 0.00038 0.00065 2.06480 A11 2.12644 -0.00001 -0.00018 -0.00004 -0.00023 2.12621 A12 2.09252 -0.00005 -0.00010 -0.00035 -0.00045 2.09207 A13 2.09828 -0.00013 -0.00021 -0.00074 -0.00094 2.09733 A14 2.11317 -0.00004 -0.00020 -0.00018 -0.00037 2.11280 A15 2.07171 0.00017 0.00041 0.00091 0.00132 2.07303 A16 2.09729 0.00031 0.00038 0.00093 0.00132 2.09861 A17 2.02449 0.00009 0.00170 -0.00110 0.00062 2.02510 A18 2.16135 -0.00040 -0.00210 0.00016 -0.00193 2.15942 A19 2.09503 -0.00007 -0.00008 -0.00036 -0.00044 2.09458 A20 2.10293 0.00010 0.00020 0.00055 0.00076 2.10369 A21 2.08521 -0.00004 -0.00012 -0.00020 -0.00032 2.08489 A22 2.06584 -0.00002 0.00024 -0.00014 0.00010 2.06594 A23 2.12750 0.00003 -0.00010 0.00009 -0.00001 2.12749 A24 2.08973 0.00000 -0.00013 0.00004 -0.00009 2.08965 A25 1.93330 -0.00001 -0.00059 -0.00018 -0.00077 1.93253 D1 2.73621 0.00002 0.00057 0.00070 0.00128 2.73748 D2 -0.45365 0.00001 -0.00001 0.00020 0.00019 -0.45346 D3 0.65550 0.00001 0.00044 0.00058 0.00102 0.65652 D4 -2.53436 -0.00001 -0.00015 0.00008 -0.00007 -2.53442 D5 -1.44659 0.00001 0.00047 0.00058 0.00106 -1.44553 D6 1.64674 -0.00001 -0.00011 0.00008 -0.00003 1.64671 D7 3.11427 -0.00001 0.00005 -0.00069 -0.00064 3.11363 D8 -0.04079 -0.00005 -0.00189 -0.00126 -0.00314 -0.04393 D9 0.02315 0.00000 0.00063 -0.00017 0.00046 0.02360 D10 -3.13191 -0.00004 -0.00130 -0.00074 -0.00204 -3.13395 D11 -3.11552 0.00003 0.00107 0.00065 0.00172 -3.11380 D12 0.04237 0.00002 0.00059 0.00093 0.00153 0.04389 D13 -0.02452 0.00002 0.00049 0.00012 0.00061 -0.02391 D14 3.13337 0.00001 0.00001 0.00041 0.00042 3.13379 D15 -0.01538 -0.00003 -0.00127 -0.00029 -0.00156 -0.01694 D16 3.13348 -0.00004 -0.00162 -0.00042 -0.00204 3.13144 D17 3.13941 0.00002 0.00062 0.00027 0.00089 3.14030 D18 0.00508 0.00001 0.00027 0.00014 0.00041 0.00549 D19 0.01008 0.00003 0.00081 0.00080 0.00161 0.01169 D20 3.14112 0.00005 0.00212 0.00045 0.00258 -3.13949 D21 -3.13861 0.00004 0.00115 0.00093 0.00207 -3.13654 D22 -0.00757 0.00005 0.00246 0.00058 0.00304 -0.00453 D23 -0.01143 -0.00001 0.00033 -0.00086 -0.00052 -0.01196 D24 3.13746 -0.00001 0.00030 -0.00083 -0.00054 3.13693 D25 3.14158 -0.00003 -0.00113 -0.00047 -0.00159 3.13999 D26 0.00729 -0.00003 -0.00117 -0.00044 -0.00160 0.00569 D27 -3.14106 0.00001 0.00277 0.00057 0.00335 -3.13771 D28 -0.01045 0.00002 0.00417 0.00021 0.00438 -0.00607 D29 0.01811 -0.00001 -0.00095 0.00039 -0.00056 0.01755 D30 -3.13941 -0.00001 -0.00049 0.00011 -0.00038 -3.13979 D31 -3.13071 -0.00001 -0.00092 0.00037 -0.00055 -3.13126 D32 -0.00505 0.00000 -0.00045 0.00009 -0.00036 -0.00541 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.005779 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-4.672140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005516 -0.035226 -0.096740 2 6 0 0.007705 -0.021901 1.389834 3 6 0 1.233816 -0.001047 2.050223 4 6 0 1.233454 0.045573 3.438595 5 6 0 0.019536 0.091101 4.142771 6 6 0 -1.199321 0.075668 3.450430 7 6 0 -1.209272 0.029361 2.057139 8 1 0 -2.158331 0.019256 1.524164 9 1 0 -2.142308 0.106386 3.991217 10 8 0 0.116814 0.137169 5.490968 11 1 0 -0.768223 0.163127 5.900240 12 1 0 2.163306 0.053937 3.998914 13 1 0 2.177716 -0.035004 1.509269 14 1 0 -0.872793 -0.426631 -0.464522 15 1 0 0.771782 -0.614675 -0.467414 16 1 0 0.112538 0.908722 -0.496246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486636 0.000000 3 C 2.473730 1.392801 0.000000 4 C 3.743388 2.388395 1.389154 0.000000 5 C 4.241416 2.755281 2.421099 1.404113 0.000000 6 C 3.747846 2.390081 2.808312 2.432989 1.401851 7 C 2.473677 1.388869 2.443287 2.806349 2.421496 8 H 2.704170 2.170589 3.432756 3.894862 3.406666 9 H 4.620022 3.377308 3.895794 3.421236 2.167203 10 O 5.591474 4.105667 3.620154 2.338270 1.352486 11 H 6.049942 4.580400 4.342550 3.174937 1.927291 12 H 4.630161 3.385213 2.159715 1.085658 2.148913 13 H 2.701429 2.173335 1.088454 2.149517 3.407195 14 H 1.029509 2.092301 3.308001 4.460222 4.721382 15 H 1.029720 2.093935 2.632207 3.988229 4.724171 16 H 1.030580 2.105789 2.927362 4.181441 4.711436 6 7 8 9 10 6 C 0.000000 7 C 1.394096 0.000000 8 H 2.152530 1.088521 0.000000 9 H 1.087483 2.148755 2.468644 0.000000 10 O 2.428947 3.682568 4.574464 2.711794 0.000000 11 H 2.488988 3.870639 4.593816 2.352806 0.975432 12 H 3.407135 3.891707 4.980175 4.305940 2.534025 13 H 3.896760 3.431617 4.336413 4.984242 4.486746 14 H 3.960528 2.584555 2.409626 4.663624 6.063419 15 H 4.439743 3.273030 3.599140 5.375057 6.041238 16 H 4.241605 3.006698 3.167026 5.085804 6.036724 11 12 13 14 15 11 H 0.000000 12 H 3.495830 0.000000 13 H 5.291355 2.491275 0.000000 14 H 6.392883 5.419512 3.654426 0.000000 15 H 6.597242 4.725618 2.493982 1.655293 0.000000 16 H 6.499745 5.014257 3.029467 1.659835 1.660172 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.774326 -0.007498 0.014439 2 6 0 -1.288093 -0.005020 -0.020109 3 6 0 -0.627263 1.220943 -0.005456 4 6 0 0.761890 1.220430 -0.003596 5 6 0 1.467056 0.006259 0.004281 6 6 0 0.774466 -1.212526 -0.003837 7 6 0 -0.619595 -1.222333 -0.005352 8 1 0 -1.152706 -2.171358 -0.009958 9 1 0 1.315876 -2.155655 -0.002163 10 8 0 2.816046 0.103374 0.008085 11 1 0 3.225862 -0.781790 0.009952 12 1 0 1.322273 2.150280 -0.001846 13 1 0 -1.168944 2.165024 -0.010349 14 1 0 -3.154607 -0.881038 -0.375693 15 1 0 -3.163405 0.765724 -0.543295 16 1 0 -3.143203 0.087781 0.972012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3938257 1.4367687 1.1417428 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8363808449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000007 -0.000023 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) = -360.940159282 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0027 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 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 = 0.5135875286D-01 E2= -0.1468564198D+00 alpha-beta T2 = 0.2697873616D+00 E2= -0.8047730729D+00 beta-beta T2 = 0.5135875286D-01 E2= -0.1468564198D+00 ANorm= 0.1171539529D+01 E2 = -0.1098485912D+01 EUMP2 = -0.36203864519436D+03 IDoAtm=1111111111111111 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=4.58D-03 Max=8.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.39D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-04 Max=5.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.85D-06 Max=1.36D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-06 Max=3.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.51D-07 Max=6.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-07 Max=3.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.68D-08 Max=8.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.60D-09 Max=2.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.37D-09 Max=5.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.95D-10 Max=7.92D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.31D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.35D-11 Max=4.35D-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 7 0.000003671 -0.000007768 0.000342780 2 6 0.000052978 -0.000065092 -0.000333535 3 6 -0.000036798 0.000047236 0.000005473 4 6 -0.000002852 -0.000018348 0.000074780 5 6 0.000045201 0.000044042 0.000039406 6 6 -0.000047368 -0.000023449 -0.000032549 7 6 -0.000014451 0.000041395 0.000081781 8 1 0.000006006 -0.000011188 -0.000011771 9 1 0.000004023 -0.000015131 0.000004926 10 8 -0.000006043 -0.000008320 -0.000059046 11 1 -0.000001161 0.000007832 0.000038064 12 1 -0.000007700 -0.000004425 -0.000015365 13 1 0.000001050 -0.000017050 -0.000020248 14 1 -0.000022720 -0.000003589 -0.000032609 15 1 0.000013637 -0.000020233 -0.000036065 16 1 0.000012526 0.000054088 -0.000046023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342780 RMS 0.000076211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228285 RMS 0.000034119 Search for a local minimum. Step number 8 out of a maximum of 83 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 4 5 6 7 8 DE= -5.49D-06 DEPred=-4.67D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.4270D+00 3.3789D-02 Trust test= 1.17D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00757 0.01803 0.02386 0.02633 0.02671 Eigenvalues --- 0.02809 0.02817 0.02824 0.02833 0.02841 Eigenvalues --- 0.02856 0.07656 0.07791 0.14645 0.15954 Eigenvalues --- 0.15992 0.15999 0.16002 0.16021 0.16154 Eigenvalues --- 0.18549 0.21536 0.22163 0.24015 0.24969 Eigenvalues --- 0.25703 0.32128 0.32173 0.33209 0.33226 Eigenvalues --- 0.33256 0.33289 0.35607 0.49177 0.49840 Eigenvalues --- 0.50566 0.51606 0.53119 0.55914 0.56584 Eigenvalues --- 0.57741 0.60100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.61056131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17530 -0.22564 0.05079 -0.00045 Iteration 1 RMS(Cart)= 0.00039180 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80933 -0.00023 -0.00043 -0.00037 -0.00079 2.80854 R2 1.94549 0.00003 -0.00001 0.00003 0.00002 1.94551 R3 1.94589 0.00003 -0.00001 0.00003 0.00002 1.94591 R4 1.94751 0.00007 -0.00005 0.00020 0.00015 1.94767 R5 2.63201 -0.00001 0.00013 -0.00013 0.00000 2.63201 R6 2.62458 0.00006 0.00014 0.00001 0.00015 2.62473 R7 2.62512 0.00005 0.00006 0.00003 0.00009 2.62521 R8 2.05688 0.00001 -0.00002 0.00005 0.00004 2.05692 R9 2.65339 -0.00002 -0.00012 0.00001 -0.00011 2.65328 R10 2.05160 -0.00001 -0.00003 -0.00003 -0.00006 2.05154 R11 2.64911 0.00004 0.00004 0.00000 0.00003 2.64915 R12 2.55583 -0.00002 0.00010 -0.00008 0.00003 2.55586 R13 2.63446 0.00000 0.00002 -0.00003 -0.00001 2.63445 R14 2.05504 0.00000 -0.00003 0.00001 -0.00002 2.05502 R15 2.05701 0.00000 -0.00001 0.00001 0.00000 2.05701 R16 1.84330 0.00002 -0.00002 0.00003 0.00002 1.84332 A1 1.94109 0.00002 0.00006 0.00012 0.00018 1.94127 A2 1.94326 0.00002 0.00013 0.00012 0.00025 1.94350 A3 1.95981 0.00002 0.00016 0.00004 0.00020 1.96001 A4 1.86745 -0.00002 -0.00007 -0.00014 -0.00021 1.86724 A5 1.87375 -0.00002 -0.00014 -0.00009 -0.00023 1.87352 A6 1.87402 -0.00002 -0.00016 -0.00008 -0.00023 1.87379 A7 2.06639 0.00002 0.00003 0.00007 0.00010 2.06649 A8 2.07087 0.00003 0.00003 0.00013 0.00016 2.07103 A9 2.14481 -0.00005 -0.00006 -0.00022 -0.00028 2.14452 A10 2.06480 0.00003 0.00009 0.00008 0.00017 2.06497 A11 2.12621 -0.00003 -0.00003 -0.00019 -0.00021 2.12599 A12 2.09207 0.00000 -0.00007 0.00010 0.00004 2.09211 A13 2.09733 0.00001 -0.00016 0.00013 -0.00003 2.09730 A14 2.11280 -0.00001 -0.00005 -0.00006 -0.00011 2.11270 A15 2.07303 0.00001 0.00020 -0.00007 0.00013 2.07316 A16 2.09861 -0.00001 0.00021 -0.00021 0.00001 2.09862 A17 2.02510 -0.00002 -0.00003 0.00001 -0.00002 2.02509 A18 2.15942 0.00003 -0.00018 0.00019 0.00001 2.15944 A19 2.09458 -0.00001 -0.00007 0.00002 -0.00005 2.09453 A20 2.10369 0.00000 0.00010 -0.00010 0.00000 2.10369 A21 2.08489 0.00001 -0.00003 0.00007 0.00005 2.08494 A22 2.06594 0.00003 -0.00001 0.00019 0.00018 2.06612 A23 2.12749 -0.00003 0.00000 -0.00019 -0.00019 2.12729 A24 2.08965 0.00000 0.00001 0.00000 0.00001 2.08966 A25 1.93253 0.00006 -0.00002 0.00026 0.00024 1.93277 D1 2.73748 0.00001 0.00013 0.00055 0.00067 2.73816 D2 -0.45346 0.00000 0.00007 0.00012 0.00019 -0.45326 D3 0.65652 0.00001 0.00009 0.00056 0.00066 0.65717 D4 -2.53442 0.00000 0.00004 0.00014 0.00018 -2.53425 D5 -1.44553 0.00001 0.00009 0.00055 0.00064 -1.44489 D6 1.64671 0.00000 0.00004 0.00012 0.00016 1.64688 D7 3.11363 -0.00001 -0.00011 -0.00029 -0.00040 3.11322 D8 -0.04393 -0.00001 -0.00029 -0.00053 -0.00082 -0.04475 D9 0.02360 0.00000 -0.00006 0.00014 0.00008 0.02369 D10 -3.13395 -0.00001 -0.00024 -0.00010 -0.00033 -3.13429 D11 -3.11380 0.00000 0.00015 0.00017 0.00032 -3.11348 D12 0.04389 0.00001 0.00017 0.00055 0.00072 0.04461 D13 -0.02391 0.00000 0.00010 -0.00027 -0.00017 -0.02408 D14 3.13379 0.00001 0.00012 0.00011 0.00023 3.13402 D15 -0.01694 0.00000 -0.00008 -0.00019 -0.00027 -0.01721 D16 3.13144 0.00000 -0.00018 -0.00004 -0.00021 3.13122 D17 3.14030 0.00000 0.00009 0.00005 0.00013 3.14043 D18 0.00549 0.00000 0.00000 0.00020 0.00020 0.00569 D19 0.01169 0.00001 0.00019 0.00037 0.00056 0.01224 D20 -3.13949 0.00000 0.00008 0.00011 0.00019 -3.13930 D21 -3.13654 0.00001 0.00028 0.00022 0.00050 -3.13604 D22 -0.00453 0.00000 0.00017 -0.00004 0.00013 -0.00440 D23 -0.01196 -0.00002 -0.00015 -0.00049 -0.00065 -0.01261 D24 3.13693 -0.00001 -0.00022 -0.00037 -0.00059 3.13634 D25 3.13999 0.00000 -0.00003 -0.00021 -0.00025 3.13974 D26 0.00569 0.00000 -0.00010 -0.00009 -0.00019 0.00550 D27 -3.13771 0.00000 -0.00062 0.00047 -0.00015 -3.13786 D28 -0.00607 -0.00001 -0.00073 0.00020 -0.00054 -0.00660 D29 0.01755 0.00001 0.00001 0.00044 0.00045 0.01800 D30 -3.13979 0.00000 -0.00001 0.00007 0.00006 -3.13973 D31 -3.13126 0.00001 0.00008 0.00032 0.00040 -3.13086 D32 -0.00541 0.00000 0.00005 -0.00005 0.00000 -0.00540 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.879697D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4866 -DE/DX = -0.0002 ! ! R2 R(1,14) 1.0295 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0297 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0306 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3928 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3889 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4041 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4019 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3525 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9754 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2163 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3404 -DE/DX = 0.0 ! ! A3 A(2,1,16) 112.2887 -DE/DX = 0.0 ! ! A4 A(14,1,15) 106.997 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.3578 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.3735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3955 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.6519 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.8884 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3041 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8228 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.8669 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1682 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.0546 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.7761 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2417 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.0299 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.7259 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0108 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.5326 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.4553 -DE/DX = 0.0 ! ! A22 A(2,7,6) 118.3698 -DE/DX = 0.0 ! ! A23 A(2,7,8) 121.8959 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7279 -DE/DX = 0.0 ! ! A25 A(5,10,11) 110.7258 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) 156.8462 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -25.9811 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 37.6156 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -145.2118 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -82.8228 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) 94.3498 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.3976 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -2.5172 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 1.3524 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) -179.5624 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.4076 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.5149 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -1.3697 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.5529 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.9706 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 179.4182 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 179.9258 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.3146 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.6696 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.8795 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) -179.7104 -DE/DX = 0.0 ! ! D22 D(12,4,5,10) -0.2595 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.6852 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7326 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.908 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.3258 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -179.7773 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -0.3476 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 1.0055 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.8965 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -179.4078 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.3098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005516 -0.035226 -0.096740 2 6 0 0.007705 -0.021901 1.389834 3 6 0 1.233816 -0.001047 2.050223 4 6 0 1.233454 0.045573 3.438595 5 6 0 0.019536 0.091101 4.142771 6 6 0 -1.199321 0.075668 3.450430 7 6 0 -1.209272 0.029361 2.057139 8 1 0 -2.158331 0.019256 1.524164 9 1 0 -2.142308 0.106386 3.991217 10 8 0 0.116814 0.137169 5.490968 11 1 0 -0.768223 0.163127 5.900240 12 1 0 2.163306 0.053937 3.998914 13 1 0 2.177716 -0.035004 1.509269 14 1 0 -0.872793 -0.426631 -0.464522 15 1 0 0.771782 -0.614675 -0.467414 16 1 0 0.112538 0.908722 -0.496246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486636 0.000000 3 C 2.473730 1.392801 0.000000 4 C 3.743388 2.388395 1.389154 0.000000 5 C 4.241416 2.755281 2.421099 1.404113 0.000000 6 C 3.747846 2.390081 2.808312 2.432989 1.401851 7 C 2.473677 1.388869 2.443287 2.806349 2.421496 8 H 2.704170 2.170589 3.432756 3.894862 3.406666 9 H 4.620022 3.377308 3.895794 3.421236 2.167203 10 O 5.591474 4.105667 3.620154 2.338270 1.352486 11 H 6.049942 4.580400 4.342550 3.174937 1.927291 12 H 4.630161 3.385213 2.159715 1.085658 2.148913 13 H 2.701429 2.173335 1.088454 2.149517 3.407195 14 H 1.029509 2.092301 3.308001 4.460222 4.721382 15 H 1.029720 2.093935 2.632207 3.988229 4.724171 16 H 1.030580 2.105789 2.927362 4.181441 4.711436 6 7 8 9 10 6 C 0.000000 7 C 1.394096 0.000000 8 H 2.152530 1.088521 0.000000 9 H 1.087483 2.148755 2.468644 0.000000 10 O 2.428947 3.682568 4.574464 2.711794 0.000000 11 H 2.488988 3.870639 4.593816 2.352806 0.975432 12 H 3.407135 3.891707 4.980175 4.305940 2.534025 13 H 3.896760 3.431617 4.336413 4.984242 4.486746 14 H 3.960528 2.584555 2.409626 4.663624 6.063419 15 H 4.439743 3.273030 3.599140 5.375057 6.041238 16 H 4.241605 3.006698 3.167026 5.085804 6.036724 11 12 13 14 15 11 H 0.000000 12 H 3.495830 0.000000 13 H 5.291355 2.491275 0.000000 14 H 6.392883 5.419512 3.654426 0.000000 15 H 6.597242 4.725618 2.493982 1.655293 0.000000 16 H 6.499745 5.014257 3.029467 1.659835 1.660172 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.774326 -0.007498 0.014439 2 6 0 -1.288093 -0.005020 -0.020109 3 6 0 -0.627263 1.220943 -0.005456 4 6 0 0.761890 1.220430 -0.003596 5 6 0 1.467056 0.006259 0.004281 6 6 0 0.774466 -1.212526 -0.003837 7 6 0 -0.619595 -1.222333 -0.005352 8 1 0 -1.152706 -2.171358 -0.009958 9 1 0 1.315876 -2.155655 -0.002163 10 8 0 2.816046 0.103374 0.008085 11 1 0 3.225862 -0.781790 0.009952 12 1 0 1.322273 2.150280 -0.001846 13 1 0 -1.168944 2.165024 -0.010349 14 1 0 -3.154607 -0.881038 -0.375693 15 1 0 -3.163405 0.765724 -0.543295 16 1 0 -3.143203 0.087781 0.972012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3938257 1.4367687 1.1417428 ********************************************************************** 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.73191 -15.90240 -11.46299 -11.46019 -11.42245 Alpha occ. eigenvalues -- -11.41829 -11.39412 -11.38799 -1.54126 -1.51163 Alpha occ. eigenvalues -- -1.31026 -1.18903 -1.16613 -1.02677 -0.99922 Alpha occ. eigenvalues -- -0.95871 -0.94409 -0.89508 -0.87772 -0.81383 Alpha occ. eigenvalues -- -0.77509 -0.76101 -0.72695 -0.72609 -0.69962 Alpha occ. eigenvalues -- -0.65437 -0.64832 -0.50381 -0.47400 Alpha virt. eigenvalues -- -0.02696 -0.01923 -0.01554 0.05431 0.06534 Alpha virt. eigenvalues -- 0.08678 0.10063 0.14942 0.17576 0.20136 Alpha virt. eigenvalues -- 0.21206 0.21587 0.27581 0.32794 0.34500 Alpha virt. eigenvalues -- 0.36078 0.37768 0.52959 0.55271 0.57388 Alpha virt. eigenvalues -- 0.59116 0.60256 0.61280 0.63125 0.64929 Alpha virt. eigenvalues -- 0.66611 0.67010 0.71066 0.73391 0.73874 Alpha virt. eigenvalues -- 0.74350 0.77930 0.82041 0.85385 0.85751 Alpha virt. eigenvalues -- 0.87822 0.89670 0.90102 0.92228 0.94077 Alpha virt. eigenvalues -- 0.94584 0.97372 1.01717 1.02167 1.04326 Alpha virt. eigenvalues -- 1.07129 1.08384 1.11268 1.12898 1.17733 Alpha virt. eigenvalues -- 1.23552 1.26638 1.29331 1.33168 1.39625 Alpha virt. eigenvalues -- 1.42098 1.44593 1.49185 1.54439 1.55804 Alpha virt. eigenvalues -- 1.56128 1.61669 1.63941 1.80188 1.88508 Alpha virt. eigenvalues -- 1.89349 1.92176 1.94882 1.95787 1.98246 Alpha virt. eigenvalues -- 2.00738 2.07701 2.11482 2.13331 2.15041 Alpha virt. eigenvalues -- 2.22420 2.26104 2.28482 2.30746 2.35636 Alpha virt. eigenvalues -- 2.40475 2.42179 2.45751 2.51626 2.53007 Alpha virt. eigenvalues -- 2.54203 2.59469 2.69271 2.74973 2.77593 Alpha virt. eigenvalues -- 2.83660 2.85324 2.90830 2.99224 3.02461 Alpha virt. eigenvalues -- 3.05523 3.15016 3.34183 3.62572 3.99235 Alpha virt. eigenvalues -- 4.22567 4.33890 4.37311 4.46287 4.58493 Alpha virt. eigenvalues -- 4.68102 5.00917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.932557 0.149804 -0.052931 0.001402 0.000286 0.002236 2 C 0.149804 4.902659 0.540676 -0.050064 -0.024578 -0.051049 3 C -0.052931 0.540676 4.892655 0.548831 -0.039590 -0.031311 4 C 0.001402 -0.050064 0.548831 4.945541 0.555133 -0.051482 5 C 0.000286 -0.024578 -0.039590 0.555133 4.342000 0.535186 6 C 0.002236 -0.051049 -0.031311 -0.051482 0.535186 5.044043 7 C -0.048373 0.560447 -0.031344 -0.030355 -0.031306 0.513759 8 H -0.001310 -0.038239 0.001338 0.000183 0.000769 -0.007776 9 H -0.000077 0.001793 0.000269 0.002273 -0.026879 0.373121 10 O 0.000000 0.000008 0.002507 -0.053168 0.291932 -0.054135 11 H 0.000000 -0.000005 -0.000171 0.004549 -0.026309 -0.000384 12 H -0.000069 0.001945 -0.024194 0.371041 -0.021038 0.003075 13 H -0.000890 -0.041027 0.374053 -0.008695 0.001479 0.000119 14 H 0.306909 -0.022603 0.001599 0.000002 -0.000010 0.000182 15 H 0.306606 -0.022263 0.000642 0.000171 -0.000004 -0.000003 16 H 0.299030 -0.018243 -0.000901 -0.000025 0.000039 -0.000037 7 8 9 10 11 12 1 N -0.048373 -0.001310 -0.000077 0.000000 0.000000 -0.000069 2 C 0.560447 -0.038239 0.001793 0.000008 -0.000005 0.001945 3 C -0.031344 0.001338 0.000269 0.002507 -0.000171 -0.024194 4 C -0.030355 0.000183 0.002273 -0.053168 0.004549 0.371041 5 C -0.031306 0.000769 -0.026879 0.291932 -0.026309 -0.021038 6 C 0.513759 -0.007776 0.373121 -0.054135 -0.000384 0.003075 7 C 4.887048 0.371772 -0.020270 0.003941 0.000440 0.000027 8 H 0.371772 0.416420 -0.001162 -0.000029 -0.000005 0.000007 9 H -0.020270 -0.001162 0.416808 -0.001848 0.003123 -0.000073 10 O 0.003941 -0.000029 -0.001848 8.278325 0.262042 -0.000402 11 H 0.000440 -0.000005 0.003123 0.262042 0.276118 -0.000097 12 H 0.000027 0.000007 -0.000073 -0.000402 -0.000097 0.392683 13 H 0.001369 -0.000082 0.000007 -0.000036 0.000002 -0.001328 14 H 0.001622 0.002409 -0.000005 0.000000 0.000000 0.000001 15 H 0.001229 -0.000061 0.000002 0.000000 0.000000 -0.000003 16 H -0.001000 0.000171 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 N -0.000890 0.306909 0.306606 0.299030 2 C -0.041027 -0.022603 -0.022263 -0.018243 3 C 0.374053 0.001599 0.000642 -0.000901 4 C -0.008695 0.000002 0.000171 -0.000025 5 C 0.001479 -0.000010 -0.000004 0.000039 6 C 0.000119 0.000182 -0.000003 -0.000037 7 C 0.001369 0.001622 0.001229 -0.001000 8 H -0.000082 0.002409 -0.000061 0.000171 9 H 0.000007 -0.000005 0.000002 0.000001 10 O -0.000036 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 12 H -0.001328 0.000001 -0.000003 0.000000 13 H 0.416313 -0.000063 0.001764 0.000311 14 H -0.000063 0.256559 -0.008302 -0.010518 15 H 0.001764 -0.008302 0.260364 -0.012134 16 H 0.000311 -0.010518 -0.012134 0.269145 Mulliken charges: 1 1 N -0.895180 2 C 0.110738 3 C -0.182127 4 C -0.235337 5 C 0.442890 6 C -0.275544 7 C -0.179008 8 H 0.255593 9 H 0.252918 10 O -0.729135 11 H 0.480696 12 H 0.278424 13 H 0.256703 14 H 0.472217 15 H 0.471992 16 H 0.474160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.523189 2 C 0.110738 3 C 0.074576 4 C 0.043087 5 C 0.442890 6 C -0.022626 7 C 0.076585 10 O -0.248439 Electronic spatial extent (au): = 977.9293 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3581 Y= -1.5426 Z= 0.0893 Tot= 9.4848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9349 YY= -33.7557 ZZ= -47.3319 XY= -5.5995 XZ= -0.1461 YZ= -0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.4059 YY= -5.4149 ZZ= -18.9911 XY= -5.5995 XZ= -0.1461 YZ= -0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.1669 YYY= -1.1060 ZZZ= 1.7764 XYY= -2.4368 XXY= -19.9390 XXZ= 0.4497 XZZ= -8.4625 YZZ= 0.3469 YYZ= -1.2802 XYZ= -0.0585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.7151 YYYY= -247.9811 ZZZZ= -49.9904 XXXY= -66.9302 XXXZ= -0.4581 YYYX= -2.4928 YYYZ= 0.0123 ZZZX= -4.9894 ZZZY= -0.0048 XXYY= -136.8025 XXZZ= -130.0004 YYZZ= -64.2912 XXYZ= -0.2588 YYXZ= 4.2456 ZZXY= -1.9500 N-N= 3.548363808449D+02 E-N=-1.542758760421D+03 KE= 3.599723447465D+02 B after Tr= -0.001108 0.070482 0.040656 Rot= 0.999889 -0.014567 0.001813 -0.002562 Ang= -1.71 deg. Final structure in terms of initial Z-matrix: N 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,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 O,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.48663572 B2=1.39280144 B3=1.3891541 B4=1.40411293 B5=1.40185058 B6=1.38886948 B7=1.08852094 B8=1.08748257 B9=1.35248636 B10=0.97543209 B11=1.08565788 B12=1.08845422 B13=1.0295091 B14=1.02971985 B15=1.03057984 A1=118.39553419 A2=118.30405016 A3=120.1682307 A4=120.24166578 A5=122.88843513 A6=121.89593308 A7=119.4553163 A8=116.02994043 A9=110.72584779 A10=118.7760504 A11=119.86687327 A12=111.21628538 A13=111.34039888 A14=112.28865658 D1=178.39761232 D2=-0.9705586 D3=0.66956694 D4=1.35244163 D5=179.55285583 D6=-179.40784384 D7=-179.87953823 D8=-179.77727338 D9=-179.71040433 D10=179.92580712 D11=156.84624367 D12=37.61558918 D13=-82.82282665 1\1\GINC-COMPUTE-0-4\FOpt\RMP2-FC\6-31G(d)\C6H8N1O1(1+)\ZDANOVSKAIA\11 -Jan-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\N-protonated 4-aminophenol\\1,1\N,-0.0041922877,-0.1131722252,-0.0966911274\C,-0.00 20030776,-0.0998474223,1.3898832597\C,1.2241073896,-0.0789938012,2.050 2726161\C,1.2237451088,-0.0323735345,3.4386441559\C,0.0098272824,0.013 1541269,4.1428201647\C,-1.2090292929,-0.0022790788,3.4504795676\C,-1.2 189809268,-0.0485861136,2.0571880026\H,-2.1680400481,-0.0586905349,1.5 242128405\H,-2.1520161143,0.0284391205,3.9912665711\O,0.1071051617,0.0 59222177,5.4910167778\H,-0.7779314398,0.0851806428,5.9002894572\H,2.15 35974829,-0.0240099712,3.9989633858\H,2.1680077263,-0.112950188,1.5093 181777\H,-0.882501516,-0.5045775928,-0.4644733075\H,0.7620730528,-0.69 26216311,-0.4673645392\H,0.1028298556,0.8307749003,-0.4961969498\\Vers ion=EM64L-G09RevD.01\State=1-A\HF=-360.9401593\MP2=-362.0386452\RMSD=6 .175e-09\RMSF=7.621e-05\Dipole=-0.584311,-0.0715612,-3.5470469\PG=C01 [X(C6H8N1O1)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 1 hours 7 minutes 51.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:50:43 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-13362/200413/Gau-6791.chk" -------------------------- N-protonated 4-aminophenol -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0055162732,-0.0352255593,-0.0967402439 C,0,0.0077054833,-0.0219007564,1.3898341432 C,0,1.2338159505,-0.0010471353,2.0502234997 C,0,1.2334536696,0.0455731314,3.4385950395 C,0,0.0195358433,0.0911007928,4.1427710482 C,0,-1.199320732,0.0756675871,3.4504304512 C,0,-1.2092723659,0.0293605523,2.0571388862 H,0,-2.1583314873,0.019256131,1.524163724 H,0,-2.1423075534,0.1063857864,3.9912174547 O,0,0.1168137226,0.1371688429,5.4909676614 H,0,-0.7682228789,0.1631273087,5.9002403408 H,0,2.1633060438,0.0539366947,3.9989142694 H,0,2.1777162872,-0.0350035221,1.5092690613 H,0,-0.8727929551,-0.4266309269,-0.464522424 H,0,0.7717816136,-0.6146749652,-0.4674136556 H,0,0.1125384165,0.9087215662,-0.4962460662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4866 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0295 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0297 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0306 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3889 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4041 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4019 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3525 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9754 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.3404 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 112.2887 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 106.997 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.3578 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.3735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3955 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.6519 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.8884 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.3041 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.8228 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.8669 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1682 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.0546 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 118.7761 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2417 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 116.0299 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.7259 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0108 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.5326 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.4553 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 118.3698 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 121.8959 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.7279 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 110.7258 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 156.8462 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -25.9811 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 37.6156 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -145.2118 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -82.8228 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) 94.3498 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.3976 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -2.5172 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 1.3524 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) -179.5624 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.4076 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.5149 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -1.3697 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.5529 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.9706 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 179.4182 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 179.9258 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,12) 0.3146 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.6696 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.8795 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) -179.7104 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,10) -0.2595 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.6852 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.7326 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.908 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.3258 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -179.7773 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -0.3476 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 1.0055 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.8965 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) -179.4078 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) -0.3098 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 7 0 0.005516 -0.035226 -0.096740 2 6 0 0.007705 -0.021901 1.389834 3 6 0 1.233816 -0.001047 2.050223 4 6 0 1.233454 0.045573 3.438595 5 6 0 0.019536 0.091101 4.142771 6 6 0 -1.199321 0.075668 3.450430 7 6 0 -1.209272 0.029361 2.057139 8 1 0 -2.158331 0.019256 1.524164 9 1 0 -2.142308 0.106386 3.991217 10 8 0 0.116814 0.137169 5.490968 11 1 0 -0.768223 0.163127 5.900240 12 1 0 2.163306 0.053937 3.998914 13 1 0 2.177716 -0.035004 1.509269 14 1 0 -0.872793 -0.426631 -0.464522 15 1 0 0.771782 -0.614675 -0.467414 16 1 0 0.112538 0.908722 -0.496246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486636 0.000000 3 C 2.473730 1.392801 0.000000 4 C 3.743388 2.388395 1.389154 0.000000 5 C 4.241416 2.755281 2.421099 1.404113 0.000000 6 C 3.747846 2.390081 2.808312 2.432989 1.401851 7 C 2.473677 1.388869 2.443287 2.806349 2.421496 8 H 2.704170 2.170589 3.432756 3.894862 3.406666 9 H 4.620022 3.377308 3.895794 3.421236 2.167203 10 O 5.591474 4.105667 3.620154 2.338270 1.352486 11 H 6.049942 4.580400 4.342550 3.174937 1.927291 12 H 4.630161 3.385213 2.159715 1.085658 2.148913 13 H 2.701429 2.173335 1.088454 2.149517 3.407195 14 H 1.029509 2.092301 3.308001 4.460222 4.721382 15 H 1.029720 2.093935 2.632207 3.988229 4.724171 16 H 1.030580 2.105789 2.927362 4.181441 4.711436 6 7 8 9 10 6 C 0.000000 7 C 1.394096 0.000000 8 H 2.152530 1.088521 0.000000 9 H 1.087483 2.148755 2.468644 0.000000 10 O 2.428947 3.682568 4.574464 2.711794 0.000000 11 H 2.488988 3.870639 4.593816 2.352806 0.975432 12 H 3.407135 3.891707 4.980175 4.305940 2.534025 13 H 3.896760 3.431617 4.336413 4.984242 4.486746 14 H 3.960528 2.584555 2.409626 4.663624 6.063419 15 H 4.439743 3.273030 3.599140 5.375057 6.041238 16 H 4.241605 3.006698 3.167026 5.085804 6.036724 11 12 13 14 15 11 H 0.000000 12 H 3.495830 0.000000 13 H 5.291355 2.491275 0.000000 14 H 6.392883 5.419512 3.654426 0.000000 15 H 6.597242 4.725618 2.493982 1.655293 0.000000 16 H 6.499745 5.014257 3.029467 1.659835 1.660172 16 16 H 0.000000 Stoichiometry C6H8NO(1+) Framework group C1[X(C6H8NO)] Deg. of freedom 42 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 7 0 -2.774326 -0.007498 0.014439 2 6 0 -1.288093 -0.005020 -0.020109 3 6 0 -0.627263 1.220943 -0.005456 4 6 0 0.761890 1.220430 -0.003596 5 6 0 1.467056 0.006259 0.004281 6 6 0 0.774466 -1.212526 -0.003837 7 6 0 -0.619595 -1.222333 -0.005352 8 1 0 -1.152706 -2.171358 -0.009958 9 1 0 1.315876 -2.155655 -0.002163 10 8 0 2.816046 0.103374 0.008085 11 1 0 3.225862 -0.781790 0.009952 12 1 0 1.322273 2.150280 -0.001846 13 1 0 -1.168944 2.165024 -0.010349 14 1 0 -3.154607 -0.881038 -0.375693 15 1 0 -3.163405 0.765724 -0.543295 16 1 0 -3.143203 0.087781 0.972012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3938257 1.4367687 1.1417428 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8363808449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 136 RedAO= T EigKep= 4.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "/scratch/webmo-13362/200413/Gau-6791.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) = -360.940159282 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0027 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: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Disk-based method using ON**2 memory for 21 occupieds at a time. Permanent disk used for amplitudes= 11931035 words. Estimated scratch disk usage= 101572896 words. Actual scratch disk usage= 92939040 words. GetIJB would need an additional 97602747 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 = 0.5135875265D-01 E2= -0.1468564194D+00 alpha-beta T2 = 0.2697873604D+00 E2= -0.8047730705D+00 beta-beta T2 = 0.5135875265D-01 E2= -0.1468564194D+00 ANorm= 0.1171539528D+01 E2 = -0.1098485909D+01 EUMP2 = -0.36203864519111D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 6.08D-15 1.96D-09 XBig12= 3.10D+01 3.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.08D-15 1.96D-09 XBig12= 1.34D+00 1.95D-01. 48 vectors produced by pass 2 Test12= 6.08D-15 1.96D-09 XBig12= 1.87D-02 2.30D-02. 48 vectors produced by pass 3 Test12= 6.08D-15 1.96D-09 XBig12= 1.47D-04 1.59D-03. 48 vectors produced by pass 4 Test12= 6.08D-15 1.96D-09 XBig12= 9.46D-07 1.35D-04. 48 vectors produced by pass 5 Test12= 6.08D-15 1.96D-09 XBig12= 5.48D-09 1.32D-05. 40 vectors produced by pass 6 Test12= 6.08D-15 1.96D-09 XBig12= 2.61D-11 9.83D-07. 4 vectors produced by pass 7 Test12= 6.08D-15 1.96D-09 XBig12= 1.46D-13 6.55D-08. 2 vectors produced by pass 8 Test12= 6.08D-15 1.96D-09 XBig12= 7.24D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 334 with 51 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 = 19257218 In DefCFB: NBatch= 1 ICI= 29 ICA=107 LFMax= 18 Large arrays: LIAPS= 229572352 LIARS= 44310840 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 32997568 LASXX= 30870587 LTotXX= 30870587 LenRXX= 62480790 LTotAB= 31610203 MaxLAS= 36399176 LenRXY= 0 NonZer= 93351377 LenScr= 142348288 LnRSAI= 36399176 LnScr1= 56143872 LExtra= 0 Total= 297372126 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 1865985 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 = 0.5135875265D-01 E2= -0.1468564194D+00 alpha-beta T2 = 0.2697873604D+00 E2= -0.8047730705D+00 beta-beta T2 = 0.5135875265D-01 E2= -0.1468564194D+00 ANorm= 0.1656807089D+01 E2 = -0.1098485909D+01 EUMP2 = -0.36203864519111D+03 IDoAtm=1111111111111111 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=4.58D-03 Max=8.53D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.39D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.09D-04 Max=5.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.85D-06 Max=1.36D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-06 Max=3.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.51D-07 Max=6.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-07 Max=3.68D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.68D-08 Max=8.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.60D-09 Max=2.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.37D-09 Max=5.65D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.95D-10 Max=7.92D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.31D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=4.35D-11 Max=4.35D-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 17 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 54528614 words for in-memory AO integral storage. DD1Dir will call FoFJK 23 times, MxPair= 38 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 38 IRICut= 47 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= 38 NMatS0= 0 NMatT0= 19 NMatD0= 38 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 8.33% 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.73191 -15.90240 -11.46299 -11.46019 -11.42245 Alpha occ. eigenvalues -- -11.41829 -11.39412 -11.38799 -1.54126 -1.51163 Alpha occ. eigenvalues -- -1.31026 -1.18903 -1.16613 -1.02677 -0.99922 Alpha occ. eigenvalues -- -0.95871 -0.94409 -0.89508 -0.87772 -0.81383 Alpha occ. eigenvalues -- -0.77509 -0.76101 -0.72695 -0.72609 -0.69962 Alpha occ. eigenvalues -- -0.65437 -0.64832 -0.50381 -0.47400 Alpha virt. eigenvalues -- -0.02696 -0.01923 -0.01554 0.05431 0.06534 Alpha virt. eigenvalues -- 0.08678 0.10063 0.14942 0.17576 0.20136 Alpha virt. eigenvalues -- 0.21206 0.21587 0.27581 0.32794 0.34500 Alpha virt. eigenvalues -- 0.36078 0.37768 0.52959 0.55271 0.57388 Alpha virt. eigenvalues -- 0.59116 0.60256 0.61280 0.63125 0.64929 Alpha virt. eigenvalues -- 0.66611 0.67010 0.71066 0.73391 0.73874 Alpha virt. eigenvalues -- 0.74350 0.77930 0.82041 0.85385 0.85751 Alpha virt. eigenvalues -- 0.87822 0.89670 0.90102 0.92228 0.94077 Alpha virt. eigenvalues -- 0.94584 0.97372 1.01717 1.02167 1.04326 Alpha virt. eigenvalues -- 1.07129 1.08384 1.11268 1.12898 1.17733 Alpha virt. eigenvalues -- 1.23552 1.26638 1.29331 1.33168 1.39625 Alpha virt. eigenvalues -- 1.42098 1.44593 1.49185 1.54439 1.55804 Alpha virt. eigenvalues -- 1.56128 1.61669 1.63941 1.80188 1.88508 Alpha virt. eigenvalues -- 1.89349 1.92176 1.94882 1.95787 1.98246 Alpha virt. eigenvalues -- 2.00738 2.07701 2.11482 2.13331 2.15041 Alpha virt. eigenvalues -- 2.22420 2.26104 2.28482 2.30746 2.35636 Alpha virt. eigenvalues -- 2.40475 2.42179 2.45751 2.51626 2.53007 Alpha virt. eigenvalues -- 2.54203 2.59469 2.69271 2.74973 2.77593 Alpha virt. eigenvalues -- 2.83660 2.85324 2.90830 2.99224 3.02461 Alpha virt. eigenvalues -- 3.05523 3.15016 3.34183 3.62572 3.99235 Alpha virt. eigenvalues -- 4.22567 4.33890 4.37311 4.46287 4.58493 Alpha virt. eigenvalues -- 4.68102 5.00917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.932557 0.149804 -0.052931 0.001402 0.000286 0.002236 2 C 0.149804 4.902659 0.540676 -0.050064 -0.024578 -0.051049 3 C -0.052931 0.540676 4.892655 0.548831 -0.039590 -0.031311 4 C 0.001402 -0.050064 0.548831 4.945541 0.555133 -0.051482 5 C 0.000286 -0.024578 -0.039590 0.555133 4.342000 0.535186 6 C 0.002236 -0.051049 -0.031311 -0.051482 0.535186 5.044043 7 C -0.048373 0.560447 -0.031344 -0.030355 -0.031306 0.513759 8 H -0.001310 -0.038239 0.001338 0.000183 0.000769 -0.007776 9 H -0.000077 0.001793 0.000269 0.002273 -0.026879 0.373121 10 O 0.000000 0.000008 0.002507 -0.053168 0.291932 -0.054135 11 H 0.000000 -0.000005 -0.000171 0.004549 -0.026309 -0.000384 12 H -0.000069 0.001945 -0.024194 0.371041 -0.021038 0.003075 13 H -0.000890 -0.041027 0.374053 -0.008695 0.001479 0.000119 14 H 0.306909 -0.022603 0.001599 0.000002 -0.000010 0.000182 15 H 0.306606 -0.022263 0.000642 0.000171 -0.000004 -0.000003 16 H 0.299030 -0.018243 -0.000901 -0.000025 0.000039 -0.000037 7 8 9 10 11 12 1 N -0.048373 -0.001310 -0.000077 0.000000 0.000000 -0.000069 2 C 0.560447 -0.038239 0.001793 0.000008 -0.000005 0.001945 3 C -0.031344 0.001338 0.000269 0.002507 -0.000171 -0.024194 4 C -0.030355 0.000183 0.002273 -0.053168 0.004549 0.371041 5 C -0.031306 0.000769 -0.026879 0.291932 -0.026309 -0.021038 6 C 0.513759 -0.007776 0.373121 -0.054135 -0.000384 0.003075 7 C 4.887048 0.371772 -0.020270 0.003941 0.000440 0.000027 8 H 0.371772 0.416420 -0.001162 -0.000029 -0.000005 0.000007 9 H -0.020270 -0.001162 0.416808 -0.001848 0.003123 -0.000073 10 O 0.003941 -0.000029 -0.001848 8.278325 0.262042 -0.000402 11 H 0.000440 -0.000005 0.003123 0.262042 0.276118 -0.000097 12 H 0.000027 0.000007 -0.000073 -0.000402 -0.000097 0.392683 13 H 0.001369 -0.000082 0.000007 -0.000036 0.000002 -0.001328 14 H 0.001622 0.002409 -0.000005 0.000000 0.000000 0.000001 15 H 0.001229 -0.000061 0.000002 0.000000 0.000000 -0.000003 16 H -0.001000 0.000171 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 N -0.000890 0.306909 0.306606 0.299030 2 C -0.041027 -0.022603 -0.022263 -0.018243 3 C 0.374053 0.001599 0.000642 -0.000901 4 C -0.008695 0.000002 0.000171 -0.000025 5 C 0.001479 -0.000010 -0.000004 0.000039 6 C 0.000119 0.000182 -0.000003 -0.000037 7 C 0.001369 0.001622 0.001229 -0.001000 8 H -0.000082 0.002409 -0.000061 0.000171 9 H 0.000007 -0.000005 0.000002 0.000001 10 O -0.000036 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 12 H -0.001328 0.000001 -0.000003 0.000000 13 H 0.416313 -0.000063 0.001764 0.000311 14 H -0.000063 0.256559 -0.008302 -0.010518 15 H 0.001764 -0.008302 0.260364 -0.012134 16 H 0.000311 -0.010518 -0.012134 0.269145 Mulliken charges: 1 1 N -0.895180 2 C 0.110738 3 C -0.182127 4 C -0.235337 5 C 0.442890 6 C -0.275544 7 C -0.179008 8 H 0.255593 9 H 0.252918 10 O -0.729135 11 H 0.480696 12 H 0.278424 13 H 0.256703 14 H 0.472217 15 H 0.471992 16 H 0.474160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.523189 2 C 0.110738 3 C 0.074576 4 C 0.043087 5 C 0.442890 6 C -0.022626 7 C 0.076585 10 O -0.248439 APT charges: 1 1 N -0.233267 2 C 0.107544 3 C -0.005850 4 C -0.099483 5 C 0.628637 6 C -0.132475 7 C -0.000955 8 H 0.076174 9 H 0.075974 10 O -0.736176 11 H 0.345050 12 H 0.104369 13 H 0.079380 14 H 0.274001 15 H 0.270714 16 H 0.246363 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.557811 2 C 0.107544 3 C 0.073530 4 C 0.004886 5 C 0.628637 6 C -0.056501 7 C 0.075219 10 O -0.391126 Electronic spatial extent (au): = 977.9293 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3581 Y= -1.5426 Z= 0.0893 Tot= 9.4848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9349 YY= -33.7557 ZZ= -47.3319 XY= -5.5995 XZ= -0.1461 YZ= -0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.4059 YY= -5.4149 ZZ= -18.9911 XY= -5.5995 XZ= -0.1461 YZ= -0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.1669 YYY= -1.1060 ZZZ= 1.7764 XYY= -2.4368 XXY= -19.9390 XXZ= 0.4497 XZZ= -8.4625 YZZ= 0.3469 YYZ= -1.2803 XYZ= -0.0585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.7151 YYYY= -247.9811 ZZZZ= -49.9904 XXXY= -66.9302 XXXZ= -0.4581 YYYX= -2.4928 YYYZ= 0.0123 ZZZX= -4.9894 ZZZY= -0.0048 XXYY= -136.8025 XXZZ= -130.0004 YYZZ= -64.2912 XXYZ= -0.2588 YYXZ= 4.2456 ZZXY= -1.9500 N-N= 3.548363808449D+02 E-N=-1.542758760544D+03 KE= 3.599723448988D+02 Exact polarizability: 91.833 -1.400 74.142 0.185 -0.001 27.881 Approx polarizability: 79.764 -0.519 73.371 0.280 -0.004 31.338 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 --- -4.1922 -0.0007 0.0004 0.0010 1.8855 2.1028 Low frequencies --- 46.7162 138.9397 308.6392 Diagonal vibrational polarizability: 13.3113072 5.6133409 63.3335167 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 -- 46.6834 138.9397 308.6391 Red. masses -- 1.0341 4.1985 4.2509 Frc consts -- 0.0013 0.0478 0.2386 IR Inten -- 0.4023 16.9083 18.9097 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 0.01 0.00 0.26 -0.02 0.00 -0.10 2 6 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.38 3 6 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.08 4 6 0.00 0.00 -0.03 0.00 0.00 -0.16 0.01 0.00 -0.21 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.14 6 6 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.18 7 6 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.07 8 1 0.00 0.00 0.03 0.00 0.00 -0.17 0.01 0.00 0.09 9 1 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.32 10 8 0.00 0.00 0.00 0.00 0.00 0.27 0.01 0.00 0.15 11 1 0.00 0.00 0.02 0.00 0.00 0.34 0.00 -0.01 0.18 12 1 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.35 13 1 0.00 0.00 -0.05 0.00 0.00 -0.18 0.01 0.00 0.12 14 1 -0.02 0.24 -0.51 -0.10 -0.03 0.43 0.14 0.01 -0.29 15 1 0.01 0.34 0.48 -0.15 -0.04 0.32 0.20 0.01 -0.23 16 1 0.01 -0.57 0.07 0.28 0.07 0.36 -0.41 -0.04 -0.25 4 5 6 A A A Frequencies -- 316.4941 396.4351 400.4629 Red. masses -- 3.2173 1.1615 3.6271 Frc consts -- 0.1899 0.1075 0.3427 IR Inten -- 11.9072 141.2248 0.1298 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.25 0.00 0.00 0.00 0.01 0.00 0.01 0.01 2 6 0.00 -0.14 0.01 0.00 0.00 0.03 0.00 0.01 0.02 3 6 -0.01 -0.14 -0.01 0.00 0.00 -0.05 0.01 0.00 0.20 4 6 -0.04 -0.08 0.01 0.00 0.00 0.02 0.00 -0.02 -0.22 5 6 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.02 6 6 0.04 -0.08 -0.01 0.00 0.00 0.02 0.00 -0.02 0.27 7 6 0.01 -0.15 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.27 8 1 0.05 -0.16 0.01 0.00 0.00 0.05 -0.01 0.00 -0.47 9 1 0.08 -0.06 -0.02 0.00 0.00 0.06 -0.01 -0.02 0.43 10 8 -0.02 0.19 0.00 0.00 0.00 0.08 0.00 0.03 0.00 11 1 0.16 0.27 -0.01 0.00 0.00 -0.99 0.03 0.04 -0.03 12 1 -0.06 -0.06 0.01 0.00 0.00 -0.03 0.02 -0.02 -0.39 13 1 -0.05 -0.16 -0.01 0.00 0.00 -0.07 0.01 0.00 0.44 14 1 -0.32 0.40 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 15 1 0.29 0.40 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 16 1 0.03 0.37 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 414.0100 429.9863 464.7757 Red. masses -- 6.3060 3.5195 6.3299 Frc consts -- 0.6368 0.3834 0.8056 IR Inten -- 1.2466 12.1350 9.9853 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.06 -0.01 0.07 0.00 0.37 0.00 -0.01 2 6 0.00 0.00 0.36 -0.01 -0.14 0.00 0.24 -0.01 0.02 3 6 0.00 0.01 -0.38 -0.07 -0.11 0.02 0.01 0.10 0.00 4 6 0.00 0.00 0.24 -0.05 0.16 -0.02 -0.04 0.13 0.00 5 6 0.00 0.00 0.00 0.01 0.19 0.00 -0.26 0.01 -0.01 6 6 0.00 0.00 0.17 0.05 0.18 0.02 -0.03 -0.10 0.00 7 6 0.00 -0.01 -0.33 0.07 -0.10 -0.02 0.03 -0.10 0.01 8 1 0.00 -0.01 -0.23 0.22 -0.18 -0.04 -0.12 -0.02 0.01 9 1 0.01 0.00 -0.24 0.19 0.26 0.03 0.13 0.00 -0.02 10 8 0.00 0.00 -0.08 0.04 -0.23 0.00 -0.32 -0.03 0.00 11 1 0.00 0.00 0.49 -0.32 -0.39 0.00 -0.34 -0.03 0.01 12 1 0.00 0.00 -0.02 -0.23 0.27 -0.03 0.11 0.03 -0.02 13 1 0.00 0.01 -0.34 -0.21 -0.18 0.04 -0.16 0.00 0.01 14 1 0.07 0.00 -0.02 -0.21 0.16 0.00 0.36 0.01 -0.02 15 1 0.10 0.01 0.00 0.16 0.16 0.00 0.39 0.00 -0.02 16 1 -0.20 -0.02 -0.01 0.01 0.16 0.00 0.34 0.01 -0.02 10 11 12 A A A Frequencies -- 516.1465 650.5161 748.8868 Red. masses -- 2.9837 6.6003 4.7264 Frc consts -- 0.4683 1.6456 1.5617 IR Inten -- 20.1154 0.6638 1.9570 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 -0.07 0.00 0.30 0.00 -0.01 2 6 0.00 0.00 0.05 0.00 -0.09 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.02 0.29 -0.18 0.00 -0.18 -0.03 0.01 4 6 0.00 0.00 -0.10 0.29 0.17 0.00 -0.18 -0.10 0.01 5 6 0.00 0.00 0.39 -0.01 0.09 0.00 0.09 0.00 -0.02 6 6 0.00 0.00 -0.08 -0.30 0.16 0.00 -0.18 0.08 0.02 7 6 0.00 0.00 0.00 -0.30 -0.19 0.00 -0.18 0.04 0.01 8 1 0.00 0.00 -0.46 -0.23 -0.23 0.00 -0.24 0.07 -0.08 9 1 0.00 0.00 -0.36 -0.22 0.21 -0.02 -0.34 -0.01 -0.15 10 8 0.00 0.00 -0.08 0.00 0.11 0.00 0.23 0.01 0.01 11 1 0.00 0.00 -0.29 0.10 0.15 -0.01 0.18 -0.02 0.00 12 1 0.00 0.00 -0.44 0.23 0.20 0.01 -0.36 0.01 -0.08 13 1 0.00 0.00 -0.45 0.21 -0.23 0.00 -0.23 -0.06 -0.03 14 1 0.02 0.00 -0.02 0.12 -0.12 0.01 0.29 0.00 0.00 15 1 0.03 0.00 -0.02 -0.10 -0.13 -0.01 0.29 0.00 0.00 16 1 -0.04 0.00 -0.02 -0.01 -0.11 0.00 0.31 0.00 -0.01 13 14 15 A A A Frequencies -- 769.1878 784.9470 841.7198 Red. masses -- 1.3276 1.3804 1.1145 Frc consts -- 0.4628 0.5011 0.4652 IR Inten -- 31.8048 37.3047 0.9469 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 3 6 0.01 0.00 -0.04 0.01 0.00 0.12 0.00 0.01 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.01 -0.02 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.05 6 6 0.01 0.00 0.09 0.01 0.00 0.05 0.00 -0.01 0.05 7 6 0.01 0.00 0.11 0.01 0.00 -0.02 0.00 -0.01 -0.05 8 1 0.02 0.00 -0.71 0.01 0.00 0.12 -0.01 0.00 0.64 9 1 0.02 0.00 -0.64 0.01 0.00 -0.28 0.01 0.00 -0.62 10 8 -0.01 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 11 1 -0.01 0.00 -0.03 -0.01 0.00 0.07 0.00 0.00 -0.03 12 1 0.02 0.00 0.01 0.01 0.00 -0.55 0.01 0.00 -0.17 13 1 0.01 0.00 0.23 0.02 0.00 -0.75 -0.01 0.00 0.40 14 1 -0.04 0.00 0.03 -0.03 0.00 0.02 0.00 0.00 -0.01 15 1 -0.04 0.00 0.02 -0.06 0.00 0.03 0.00 0.00 -0.01 16 1 0.04 -0.01 0.02 0.07 0.01 0.02 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 864.7760 882.6441 1036.1371 Red. masses -- 6.0586 1.2157 2.7667 Frc consts -- 2.6695 0.5580 1.7501 IR Inten -- 1.4579 0.1364 1.0854 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 2 6 0.12 0.00 0.00 0.00 0.00 0.02 0.08 -0.02 0.00 3 6 -0.13 0.31 0.00 0.00 0.00 0.05 -0.02 0.19 0.00 4 6 -0.01 0.27 0.01 0.00 0.00 -0.10 -0.02 -0.20 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.27 -0.01 0.00 0.00 0.06 -0.05 0.21 0.00 7 6 -0.11 -0.30 0.01 0.00 0.00 -0.04 -0.02 -0.16 0.00 8 1 -0.37 -0.17 -0.09 -0.01 0.00 0.11 0.21 -0.28 0.01 9 1 0.13 -0.22 0.08 0.00 0.00 -0.30 0.19 0.35 0.01 10 8 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.18 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 12 1 0.13 0.21 -0.04 -0.01 0.00 0.81 0.30 -0.40 0.01 13 1 -0.38 0.18 -0.03 0.00 0.00 -0.47 0.23 0.35 0.01 14 1 -0.14 0.01 0.01 0.01 0.00 0.00 -0.29 0.06 0.02 15 1 -0.12 0.00 0.01 0.00 0.00 0.00 0.14 0.07 0.04 16 1 -0.07 0.00 0.01 -0.01 0.00 0.00 0.08 0.10 0.01 19 20 21 A A A Frequencies -- 1043.3862 1098.5011 1163.5136 Red. masses -- 1.3836 1.3004 1.2955 Frc consts -- 0.8875 0.9246 1.0333 IR Inten -- 9.9351 29.6974 28.4160 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.12 0.00 0.01 0.00 0.12 0.01 0.03 0.00 2 6 -0.01 -0.05 0.00 -0.02 0.00 -0.09 -0.02 -0.03 0.00 3 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.07 0.02 0.00 4 6 0.04 0.06 0.00 0.00 -0.01 0.01 0.06 0.05 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 6 6 -0.03 -0.02 0.00 0.00 0.01 0.01 -0.05 0.04 0.00 7 6 0.01 0.09 0.00 0.00 -0.02 0.00 0.06 0.03 0.00 8 1 -0.08 0.14 0.00 0.03 -0.03 -0.06 0.44 -0.18 0.01 9 1 -0.17 -0.09 0.00 0.03 0.02 -0.01 -0.31 -0.10 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.05 0.03 0.00 0.01 0.00 0.00 0.26 0.12 0.00 12 1 0.09 0.03 0.00 0.03 -0.02 -0.02 0.45 -0.18 0.00 13 1 -0.01 0.02 -0.01 0.02 0.03 -0.05 -0.50 -0.22 0.00 14 1 -0.63 0.16 -0.02 0.30 0.05 -0.27 0.11 -0.02 0.01 15 1 0.59 0.18 0.02 0.42 -0.07 -0.26 -0.10 -0.02 -0.01 16 1 0.06 0.28 -0.02 -0.73 0.02 -0.15 0.00 -0.05 0.01 22 23 24 A A A Frequencies -- 1209.7523 1222.9645 1229.3743 Red. masses -- 2.8206 1.2827 1.1304 Frc consts -- 2.4321 1.1304 1.0066 IR Inten -- 4.5444 182.9988 2.5286 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.34 0.00 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 3 6 0.03 -0.05 0.00 0.01 0.01 0.00 0.03 0.03 0.00 4 6 -0.05 -0.08 0.00 -0.02 0.03 0.00 -0.03 0.01 0.00 5 6 0.00 0.02 0.00 0.04 -0.08 0.00 0.02 0.00 0.00 6 6 -0.08 0.06 0.00 -0.01 0.05 0.00 -0.06 -0.02 0.00 7 6 0.05 0.05 0.00 -0.01 0.00 0.00 0.05 -0.03 0.00 8 1 -0.36 0.30 -0.02 -0.04 0.02 0.00 0.46 -0.25 0.01 9 1 -0.36 -0.10 0.00 0.19 0.16 0.00 -0.53 -0.29 0.00 10 8 0.02 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.01 0.00 11 1 -0.22 -0.09 0.00 0.74 0.33 0.00 -0.10 -0.04 0.00 12 1 -0.13 -0.04 0.00 -0.43 0.27 0.00 -0.39 0.23 0.00 13 1 -0.46 -0.36 -0.02 -0.02 0.00 0.00 0.32 0.20 0.00 14 1 -0.09 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 -0.03 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.20 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1355.8182 1380.5748 1503.2975 Red. masses -- 3.5070 1.2924 5.4185 Frc consts -- 3.7983 1.4514 7.2147 IR Inten -- 90.3957 17.2086 34.7153 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.00 -0.01 0.03 0.00 0.00 -0.06 0.00 2 6 -0.06 -0.02 0.00 0.02 -0.08 0.00 0.02 0.35 0.00 3 6 -0.08 0.07 0.00 -0.04 -0.04 0.00 -0.13 -0.15 0.00 4 6 0.10 -0.04 0.00 -0.06 0.05 0.00 0.10 -0.13 0.00 5 6 0.33 0.05 0.00 -0.03 0.06 0.00 0.03 0.36 0.00 6 6 0.14 0.04 0.00 0.01 0.03 0.00 -0.13 -0.17 0.00 7 6 -0.08 -0.09 0.00 0.06 -0.01 0.00 0.10 -0.12 0.00 8 1 -0.49 0.12 0.00 -0.37 0.23 0.00 0.17 -0.17 0.00 9 1 -0.51 -0.35 0.00 -0.33 -0.16 0.00 0.04 -0.09 0.00 10 8 -0.19 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 11 1 -0.26 -0.02 0.00 0.35 0.13 0.00 0.55 0.24 0.00 12 1 -0.06 0.07 0.00 0.36 -0.20 0.00 0.12 -0.16 0.00 13 1 -0.28 -0.02 0.00 0.50 0.27 0.00 -0.02 -0.10 0.00 14 1 0.03 0.01 0.00 0.09 -0.02 0.01 -0.17 0.04 -0.05 15 1 -0.02 -0.02 -0.01 -0.09 -0.03 -0.02 0.17 0.08 0.07 16 1 0.01 -0.02 0.00 -0.02 -0.06 0.00 0.03 0.21 -0.01 28 29 30 A A A Frequencies -- 1514.3961 1560.5044 1581.8500 Red. masses -- 3.4434 1.3826 2.0171 Frc consts -- 4.6529 1.9837 2.9737 IR Inten -- 13.9651 209.0363 18.0120 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.00 0.12 0.00 0.00 0.05 0.00 0.00 2 6 0.03 0.07 0.00 -0.06 0.01 0.00 0.12 -0.02 0.00 3 6 0.20 -0.02 0.00 0.06 0.03 0.00 -0.10 -0.08 0.00 4 6 -0.25 0.03 0.00 0.00 -0.03 0.00 -0.03 0.08 0.00 5 6 0.01 0.08 0.00 -0.06 0.01 0.00 0.15 -0.02 0.00 6 6 0.21 0.00 0.00 0.02 0.02 0.00 -0.06 -0.07 0.00 7 6 -0.23 0.02 0.00 0.05 -0.04 0.00 -0.09 0.09 0.00 8 1 0.35 -0.33 0.00 -0.13 0.05 0.00 0.33 -0.12 0.00 9 1 -0.22 -0.27 0.00 -0.14 -0.06 0.00 0.33 0.14 0.00 10 8 -0.01 -0.05 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 11 1 0.29 0.10 0.00 0.08 0.02 0.00 -0.15 -0.04 0.00 12 1 0.31 -0.33 0.00 -0.10 0.02 0.00 0.26 -0.08 0.00 13 1 -0.16 -0.25 0.00 -0.15 -0.09 0.00 0.35 0.17 0.00 14 1 -0.06 0.00 -0.04 -0.51 0.20 0.11 -0.32 0.12 0.09 15 1 0.11 0.05 0.04 -0.49 -0.17 0.15 -0.34 -0.11 0.10 16 1 0.03 0.10 0.00 -0.49 -0.01 -0.21 -0.36 -0.03 -0.14 31 32 33 A A A Frequencies -- 1675.1089 1692.0540 1708.7063 Red. masses -- 3.9463 4.6170 1.0492 Frc consts -- 6.5242 7.7882 1.8048 IR Inten -- 39.6878 67.3765 58.5609 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.07 0.00 0.01 0.04 0.01 0.00 0.00 -0.05 2 6 0.04 0.26 0.00 0.12 -0.10 0.00 0.01 0.01 -0.01 3 6 -0.15 -0.17 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.10 0.00 0.27 -0.13 0.00 0.01 0.00 0.00 5 6 -0.08 -0.24 0.00 -0.22 0.11 0.00 -0.01 0.00 0.00 6 6 0.16 0.16 0.00 0.21 0.01 0.00 0.01 0.01 0.00 7 6 -0.02 -0.12 0.00 -0.23 0.11 0.00 0.00 0.00 0.00 8 1 -0.11 -0.10 -0.01 0.25 -0.15 0.00 -0.01 0.00 0.00 9 1 -0.28 -0.07 0.00 -0.19 -0.23 0.00 -0.01 -0.01 0.00 10 8 0.03 0.03 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 11 1 -0.19 -0.08 0.00 0.20 0.07 0.00 0.00 0.00 0.00 12 1 0.06 0.11 0.00 -0.30 0.21 0.00 -0.01 0.01 0.00 13 1 0.25 0.04 0.01 0.10 0.18 0.00 -0.01 0.00 0.00 14 1 0.06 0.04 -0.27 -0.18 0.06 0.12 0.13 -0.34 0.59 15 1 -0.12 0.09 0.29 0.01 -0.16 -0.25 0.22 0.42 0.39 16 1 -0.03 0.56 -0.07 -0.03 -0.38 0.03 -0.32 -0.13 -0.14 34 35 36 A A A Frequencies -- 1725.2740 3222.8248 3226.0665 Red. masses -- 1.2429 1.0917 1.0931 Frc consts -- 2.1798 6.6807 6.7026 IR Inten -- 41.4055 2.0122 0.4919 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 0.01 0.00 -0.04 0.08 0.00 4 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 7 6 0.02 -0.05 0.00 -0.04 -0.07 0.00 0.00 0.01 0.00 8 1 -0.04 -0.02 0.01 0.45 0.82 0.00 -0.05 -0.08 0.00 9 1 -0.03 0.01 0.00 0.16 -0.29 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.01 0.00 0.01 0.02 0.00 0.07 0.12 0.00 13 1 0.03 -0.03 -0.01 0.04 -0.08 0.00 0.49 -0.85 0.00 14 1 -0.33 0.04 0.29 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.16 -0.44 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.06 -0.68 0.10 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3241.7450 3268.0525 3392.5031 Red. masses -- 1.0960 1.0951 1.0316 Frc consts -- 6.7862 6.8911 6.9955 IR Inten -- 0.6177 3.5758 69.2545 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 -0.08 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 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 0.29 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.47 0.82 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.50 0.85 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 0.00 -0.07 0.11 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.45 -0.21 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.41 -0.30 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.06 0.61 40 41 42 A A A Frequencies -- 3491.0861 3507.0749 3737.3324 Red. masses -- 1.0938 1.0924 1.0664 Frc consts -- 7.8545 7.9166 8.7761 IR Inten -- 128.1031 99.8773 131.3342 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.08 0.00 0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.90 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 -0.32 -0.13 -0.27 -0.65 -0.30 0.00 0.00 0.00 15 1 -0.20 0.42 -0.29 0.23 -0.47 0.35 0.00 0.00 0.00 16 1 0.26 -0.07 -0.70 0.03 0.01 -0.08 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 110.06059 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 334.593907 1256.111133 1580.689833 X 0.999957 -0.009293 -0.000292 Y 0.009293 0.999957 -0.000078 Z 0.000293 0.000075 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25886 0.06895 0.05479 Rotational constants (GHZ): 5.39383 1.43677 1.14174 Zero-point vibrational energy 357463.0 (Joules/Mol) 85.43571 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.17 199.90 444.06 455.36 570.38 (Kelvin) 576.18 595.67 618.65 668.71 742.62 935.95 1077.48 1106.69 1129.36 1211.05 1244.22 1269.93 1490.77 1501.20 1580.50 1674.03 1740.56 1759.57 1768.79 1950.72 1986.34 2162.91 2178.88 2245.21 2275.93 2410.11 2434.49 2458.44 2482.28 4636.92 4641.58 4664.14 4701.99 4881.05 5022.89 5045.89 5377.18 Zero-point correction= 0.136150 (Hartree/Particle) Thermal correction to Energy= 0.143742 Thermal correction to Enthalpy= 0.144686 Thermal correction to Gibbs Free Energy= 0.104020 Sum of electronic and zero-point Energies= -361.902495 Sum of electronic and thermal Energies= -361.894903 Sum of electronic and thermal Enthalpies= -361.893959 Sum of electronic and thermal Free Energies= -361.934625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.199 28.594 85.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.004 Rotational 0.889 2.981 27.987 Vibrational 88.422 22.632 17.598 Vibration 1 0.595 1.979 4.953 Vibration 2 0.615 1.914 2.818 Vibration 3 0.698 1.657 1.370 Vibration 4 0.703 1.642 1.328 Vibration 5 0.763 1.478 0.976 Vibration 6 0.766 1.469 0.961 Vibration 7 0.778 1.440 0.913 Vibration 8 0.791 1.405 0.859 Vibration 9 0.822 1.328 0.752 Vibration 10 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.142603D-47 -47.845871 -110.169189 Total V=0 0.600987D+15 14.778865 34.029594 Vib (Bot) 0.107692D-60 -60.967817 -140.383586 Vib (Bot) 1 0.442956D+01 0.646361 1.488301 Vib (Bot) 2 0.146390D+01 0.165511 0.381103 Vib (Bot) 3 0.613150D+00 -0.212433 -0.489146 Vib (Bot) 4 0.595192D+00 -0.225343 -0.518871 Vib (Bot) 5 0.450768D+00 -0.346047 -0.796803 Vib (Bot) 6 0.444925D+00 -0.351713 -0.809849 Vib (Bot) 7 0.426052D+00 -0.370537 -0.853193 Vib (Bot) 8 0.405224D+00 -0.392305 -0.903316 Vib (Bot) 9 0.364508D+00 -0.438292 -1.009206 Vib (Bot) 10 0.313832D+00 -0.503302 -1.158896 Vib (V=0) 0.453857D+02 1.656919 3.815197 Vib (V=0) 1 0.495770D+01 0.695280 1.600941 Vib (V=0) 2 0.204693D+01 0.311104 0.716342 Vib (V=0) 3 0.129117D+01 0.110984 0.255550 Vib (V=0) 4 0.127734D+01 0.106306 0.244778 Vib (V=0) 5 0.117320D+01 0.069370 0.159731 Vib (V=0) 6 0.116930D+01 0.067925 0.156403 Vib (V=0) 7 0.115690D+01 0.063297 0.145746 Vib (V=0) 8 0.114359D+01 0.058270 0.134171 Vib (V=0) 9 0.111876D+01 0.048738 0.112223 Vib (V=0) 10 0.109033D+01 0.037558 0.086481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453840D+08 7.656903 17.630671 Rotational 0.291771D+06 5.465043 12.583726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003672 -0.000007774 0.000342780 2 6 0.000052993 -0.000065092 -0.000333516 3 6 -0.000036819 0.000047233 0.000005465 4 6 -0.000002856 -0.000018349 0.000074782 5 6 0.000045211 0.000044038 0.000039382 6 6 -0.000047372 -0.000023450 -0.000032559 7 6 -0.000014444 0.000041391 0.000081790 8 1 0.000006006 -0.000011188 -0.000011771 9 1 0.000004024 -0.000015128 0.000004926 10 8 -0.000006043 -0.000008319 -0.000059034 11 1 -0.000001163 0.000007837 0.000038067 12 1 -0.000007701 -0.000004423 -0.000015364 13 1 0.000001050 -0.000017050 -0.000020248 14 1 -0.000022719 -0.000003587 -0.000032610 15 1 0.000013635 -0.000020231 -0.000036067 16 1 0.000012526 0.000054091 -0.000046025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342780 RMS 0.000076210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228281 RMS 0.000034119 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 --- 0.00016 0.00521 0.00769 0.01411 0.01467 Eigenvalues --- 0.01518 0.01919 0.01940 0.02529 0.02807 Eigenvalues --- 0.03016 0.06800 0.06840 0.11402 0.12053 Eigenvalues --- 0.12114 0.12945 0.13374 0.14052 0.15230 Eigenvalues --- 0.16720 0.17786 0.18368 0.19881 0.21662 Eigenvalues --- 0.23141 0.32256 0.36474 0.36611 0.36726 Eigenvalues --- 0.37011 0.37571 0.40494 0.42571 0.42991 Eigenvalues --- 0.43084 0.43201 0.48548 0.49012 0.50361 Eigenvalues --- 0.51001 0.53532 Angle between quadratic step and forces= 85.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01203518 RMS(Int)= 0.00017254 Iteration 2 RMS(Cart)= 0.00017787 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80933 -0.00023 0.00000 -0.00099 -0.00099 2.80834 R2 1.94549 0.00003 0.00000 0.00009 0.00009 1.94558 R3 1.94589 0.00003 0.00000 0.00017 0.00017 1.94606 R4 1.94751 0.00007 0.00000 0.00018 0.00018 1.94769 R5 2.63201 -0.00001 0.00000 0.00016 0.00016 2.63217 R6 2.62458 0.00006 0.00000 0.00004 0.00004 2.62463 R7 2.62512 0.00005 0.00000 -0.00005 -0.00005 2.62507 R8 2.05688 0.00001 0.00000 0.00003 0.00003 2.05691 R9 2.65339 -0.00002 0.00000 0.00011 0.00011 2.65350 R10 2.05160 -0.00001 0.00000 -0.00004 -0.00004 2.05156 R11 2.64911 0.00004 0.00000 -0.00005 -0.00005 2.64906 R12 2.55583 -0.00002 0.00000 -0.00011 -0.00011 2.55572 R13 2.63446 0.00000 0.00000 0.00006 0.00006 2.63452 R14 2.05504 0.00000 0.00000 -0.00002 -0.00002 2.05503 R15 2.05701 0.00000 0.00000 0.00004 0.00004 2.05705 R16 1.84330 0.00002 0.00000 0.00003 0.00003 1.84333 A1 1.94109 0.00002 0.00000 -0.00038 -0.00038 1.94071 A2 1.94326 0.00002 0.00000 0.00115 0.00115 1.94440 A3 1.95981 0.00002 0.00000 0.00000 0.00000 1.95980 A4 1.86745 -0.00002 0.00000 -0.00018 -0.00018 1.86727 A5 1.87375 -0.00002 0.00000 -0.00051 -0.00051 1.87324 A6 1.87402 -0.00002 0.00000 -0.00013 -0.00013 1.87389 A7 2.06639 0.00002 0.00000 -0.00026 -0.00026 2.06613 A8 2.07087 0.00003 0.00000 0.00060 0.00060 2.07147 A9 2.14481 -0.00005 0.00000 -0.00036 -0.00036 2.14445 A10 2.06480 0.00003 0.00000 0.00014 0.00014 2.06494 A11 2.12621 -0.00003 0.00000 -0.00031 -0.00031 2.12590 A12 2.09207 0.00000 0.00000 0.00015 0.00015 2.09222 A13 2.09733 0.00001 0.00000 0.00005 0.00005 2.09738 A14 2.11280 -0.00001 0.00000 -0.00010 -0.00010 2.11270 A15 2.07303 0.00001 0.00000 0.00005 0.00005 2.07308 A16 2.09861 -0.00001 0.00000 -0.00006 -0.00006 2.09856 A17 2.02510 -0.00002 0.00000 -0.00017 -0.00017 2.02494 A18 2.15942 0.00003 0.00000 0.00022 0.00022 2.15964 A19 2.09458 -0.00001 0.00000 -0.00011 -0.00011 2.09448 A20 2.10369 0.00000 0.00000 0.00002 0.00002 2.10371 A21 2.08489 0.00001 0.00000 0.00008 0.00008 2.08497 A22 2.06594 0.00003 0.00000 0.00030 0.00030 2.06625 A23 2.12749 -0.00003 0.00000 -0.00018 -0.00018 2.12731 A24 2.08965 0.00000 0.00000 -0.00014 -0.00014 2.08950 A25 1.93253 0.00006 0.00000 0.00035 0.00035 1.93288 D1 2.73748 0.00001 0.00000 0.03515 0.03515 2.77263 D2 -0.45346 0.00000 0.00000 0.03464 0.03464 -0.41882 D3 0.65652 0.00001 0.00000 0.03487 0.03487 0.69139 D4 -2.53442 0.00000 0.00000 0.03436 0.03436 -2.50007 D5 -1.44553 0.00001 0.00000 0.03423 0.03423 -1.41131 D6 1.64671 0.00000 0.00000 0.03371 0.03371 1.68043 D7 3.11363 -0.00001 0.00000 0.00000 0.00000 3.11363 D8 -0.04393 -0.00001 0.00000 -0.00105 -0.00105 -0.04498 D9 0.02360 0.00000 0.00000 0.00051 0.00051 0.02411 D10 -3.13395 -0.00001 0.00000 -0.00054 -0.00054 -3.13449 D11 -3.11380 0.00000 0.00000 -0.00019 -0.00019 -3.11399 D12 0.04389 0.00001 0.00000 0.00096 0.00096 0.04485 D13 -0.02391 0.00000 0.00000 -0.00072 -0.00072 -0.02462 D14 3.13379 0.00001 0.00000 0.00043 0.00043 3.13421 D15 -0.01694 0.00000 0.00000 -0.00079 -0.00079 -0.01772 D16 3.13144 0.00000 0.00000 0.00003 0.00003 3.13146 D17 3.14030 0.00000 0.00000 0.00025 0.00025 3.14054 D18 0.00549 0.00000 0.00000 0.00106 0.00106 0.00655 D19 0.01169 0.00001 0.00000 0.00129 0.00129 0.01298 D20 -3.13949 0.00000 0.00000 0.00051 0.00051 -3.13898 D21 -3.13654 0.00001 0.00000 0.00050 0.00050 -3.13604 D22 -0.00453 0.00000 0.00000 -0.00029 -0.00029 -0.00481 D23 -0.01196 -0.00002 0.00000 -0.00150 -0.00150 -0.01346 D24 3.13693 -0.00001 0.00000 -0.00075 -0.00075 3.13617 D25 3.13999 0.00000 0.00000 -0.00065 -0.00065 3.13934 D26 0.00569 0.00000 0.00000 0.00010 0.00010 0.00579 D27 -3.13771 0.00000 0.00000 -0.00048 -0.00048 -3.13818 D28 -0.00607 -0.00001 0.00000 -0.00129 -0.00129 -0.00736 D29 0.01755 0.00001 0.00000 0.00120 0.00120 0.01875 D30 -3.13979 0.00000 0.00000 0.00008 0.00008 -3.13970 D31 -3.13126 0.00001 0.00000 0.00046 0.00046 -3.13080 D32 -0.00541 0.00000 0.00000 -0.00066 -0.00066 -0.00607 Item Value Threshold Converged? 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 45 minutes 4.6 seconds. File lengths (MBytes): RWF= 2434 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:55:30 2018.