Entering Gaussian System, Link 0=g09 Input=014-NO_benceno.com Output=014-NO_benceno.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-3206.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3207. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 2-May-2014 ****************************************** %chk=014-NO_benceno Default route: MaxDisk=10GB ----------------------------------- #4-31g** MP2 opt=restart scf=direct ----------------------------------- 1/18=20,19=15,35=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "014-NO_benceno.chk". Title: nitroso benceno Route: #4-31g** MP2 opt scf=direct Internal Forces: Max 0.085098119 RMS 0.013758556 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00864 0.01889 0.02118 0.02156 0.02168 Eigenvalues --- 0.02194 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23485 0.25000 0.25000 Eigenvalues --- 0.33982 0.34005 0.34207 0.34219 0.34219 Eigenvalues --- 0.36641 0.42185 0.42543 0.46126 0.46521 Eigenvalues --- 0.47115 0.47330 1.162981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94254463D-02 EMin= 8.63702315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05471383 RMS(Int)= 0.00439396 Iteration 2 RMS(Cart)= 0.00614925 RMS(Int)= 0.00004457 Iteration 3 RMS(Cart)= 0.00005881 RMS(Int)= 0.00001342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001342 ClnCor: largest displacement from symmetrization is 6.76D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64410 -0.00833 0.00000 -0.01833 -0.01831 2.62580 R2 2.64240 -0.00350 0.00000 -0.00805 -0.00803 2.63437 R3 2.76391 -0.00845 0.00000 -0.02191 -0.02191 2.74201 R4 2.62710 0.00067 0.00000 0.00126 0.00125 2.62835 R5 2.07322 -0.01053 0.00000 -0.02930 -0.02930 2.04392 R6 2.62615 -0.00052 0.00000 -0.00095 -0.00094 2.62521 R7 2.07360 -0.01033 0.00000 -0.02876 -0.02876 2.04484 R8 2.62993 0.00422 0.00000 0.00946 0.00944 2.63937 R9 2.06963 -0.00924 0.00000 -0.02555 -0.02555 2.04408 R10 2.62920 0.00310 0.00000 0.00703 0.00701 2.63621 R11 2.06982 -0.00924 0.00000 -0.02555 -0.02555 2.04427 R12 2.06963 -0.00952 0.00000 -0.02633 -0.02633 2.04330 R13 2.22742 0.08510 0.00000 0.07197 0.07197 2.29939 A1 2.10015 0.00639 0.00000 0.02125 0.02130 2.12145 A2 2.02493 -0.00558 0.00000 -0.01947 -0.01949 2.00544 A3 2.15810 -0.00081 0.00000 -0.00179 -0.00181 2.15629 A4 2.08567 -0.00156 0.00000 -0.00803 -0.00802 2.07765 A5 2.10330 -0.00359 0.00000 -0.02033 -0.02034 2.08296 A6 2.09422 0.00515 0.00000 0.02836 0.02835 2.12257 A7 2.08689 -0.00181 0.00000 -0.00834 -0.00831 2.07858 A8 2.10469 -0.00347 0.00000 -0.02022 -0.02024 2.08446 A9 2.09160 0.00528 0.00000 0.02856 0.02855 2.12015 A10 2.09789 -0.00167 0.00000 -0.00457 -0.00458 2.09331 A11 2.09160 0.00084 0.00000 0.00234 0.00234 2.09395 A12 2.09370 0.00082 0.00000 0.00223 0.00223 2.09593 A13 2.09728 -0.00021 0.00000 0.00275 0.00271 2.09999 A14 2.09265 0.00020 0.00000 -0.00087 -0.00085 2.09180 A15 2.09325 0.00002 0.00000 -0.00188 -0.00186 2.09140 A16 2.09849 -0.00114 0.00000 -0.00307 -0.00310 2.09539 A17 2.09143 0.00033 0.00000 0.00019 0.00021 2.09163 A18 2.09327 0.00081 0.00000 0.00288 0.00290 2.09616 A19 2.12145 -0.05398 0.00000 -0.20034 -0.20034 1.92111 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.085098 0.000450 NO RMS Force 0.013759 0.000300 NO Maximum Displacement 0.393770 0.001800 NO RMS Displacement 0.058884 0.001200 NO Predicted change in Energy=-1.023244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007980 0.000000 0.019903 2 6 0 -0.009515 0.000000 1.409414 3 6 0 1.180810 0.000000 -0.708215 4 6 0 2.390875 0.000000 -0.025845 5 6 0 2.403515 0.000000 1.370794 6 6 0 1.205733 0.000000 2.085924 7 7 0 -1.323397 0.000000 -0.592552 8 8 0 -1.219566 0.000000 -1.804899 9 1 0 -0.952912 0.000000 1.938425 10 1 0 1.141982 0.000000 -1.789600 11 1 0 3.321859 0.000000 -0.576572 12 1 0 3.346599 0.000000 1.900736 13 1 0 1.219655 0.000000 3.167103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389511 0.000000 3 C 1.394051 2.429244 0.000000 4 C 2.399291 2.796755 1.389203 0.000000 5 C 2.764094 2.413339 2.411905 1.396696 0.000000 6 C 2.396151 1.390861 2.794250 2.421596 1.395024 7 N 1.451008 2.394609 2.506877 3.757256 4.212434 8 O 2.190398 3.434535 2.639038 4.024962 4.817856 9 H 2.138603 1.081597 3.399628 3.878049 3.404087 10 H 2.143995 3.399946 1.082082 2.161149 3.402874 11 H 3.382841 3.878426 2.145092 1.081680 2.153042 12 H 3.845872 3.391887 3.390761 2.150609 1.081779 13 H 3.378158 2.144838 3.875512 3.400981 2.151337 6 7 8 9 10 6 C 0.000000 7 N 3.683847 0.000000 8 O 4.584820 1.216785 0.000000 9 H 2.163679 2.557949 3.752809 0.000000 10 H 3.876048 2.740624 2.361598 4.276301 0.000000 11 H 3.401010 4.645284 4.704607 4.959725 2.494654 12 H 2.148860 5.293897 5.880611 4.299676 4.298710 13 H 1.081269 4.538956 5.538104 2.495936 4.957311 11 12 13 11 H 0.000000 12 H 2.477431 0.000000 13 H 4.293525 2.475394 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.606161 0.000000 2 6 0 1.330166 0.204416 0.000000 3 6 0 -1.041756 -0.320188 0.000000 4 6 0 -0.739889 -1.676198 0.000000 5 6 0 0.592985 -2.093577 0.000000 6 6 0 1.624921 -1.154854 0.000000 7 7 0 -0.204388 2.042702 0.000000 8 8 0 -1.394699 2.295142 0.000000 9 1 0 2.110173 0.953709 0.000000 10 1 0 -2.065342 0.030770 0.000000 11 1 0 -1.537076 -2.407310 0.000000 12 1 0 0.826456 -3.149861 0.000000 13 1 0 2.655538 -1.481918 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2364209 1.6811306 1.2725756 Standard basis: 4-31G** (6D, 7F) There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 243 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 325.6500670347 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=57665640. SCF Done: E(RHF) = -358.995523404 A.U. after 14 cycles Convg = 0.4428D-08 -V/T = 2.0079 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 26 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5381861556D-01 E2= -0.1500218595D+00 alpha-beta T2 = 0.2842473739D+00 E2= -0.8274157832D+00 beta-beta T2 = 0.5381861556D-01 E2= -0.1500218595D+00 ANorm= 0.1179781592D+01 E2 = -0.1127459502D+01 EUMP2 = -0.36012298290603D+03 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=56847909. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.92D-03 Max=8.46D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=2.70D-02 LinEq1: Iter= 2 NonCon= 1 RMS=7.63D-04 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-04 Max=5.20D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=2.02D-03 LinEq1: Iter= 5 NonCon= 1 RMS=4.59D-05 Max=1.66D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-05 Max=3.70D-04 LinEq1: Iter= 7 NonCon= 1 RMS=4.78D-06 Max=8.02D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=3.19D-05 LinEq1: Iter= 9 NonCon= 1 RMS=5.58D-07 Max=1.06D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-07 Max=1.53D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.77D-08 Max=3.93D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.25D-08 Max=2.66D-07 LinEq1: Iter= 13 NonCon= 1 RMS=3.15D-09 Max=4.06D-08 LinEq1: Iter= 14 NonCon= 1 RMS=9.75D-10 Max=1.75D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.16D-10 Max=5.98D-09 LinEq1: Iter= 16 NonCon= 1 RMS=8.49D-11 Max=1.71D-09 LinEq1: Iter= 17 NonCon= 0 RMS=2.03D-11 Max=4.28D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003373415 0.000000000 0.011632380 2 6 0.002792092 0.000000000 0.002961986 3 6 0.002818106 0.000000000 -0.003512608 4 6 -0.002694242 0.000000000 0.000525359 5 6 -0.000892444 0.000000000 0.001436213 6 6 0.001439725 0.000000000 0.001313664 7 7 0.013950616 0.000000000 0.024756391 8 8 -0.013429627 0.000000000 -0.040391962 9 1 -0.000388453 0.000000000 -0.000751460 10 1 -0.000641953 0.000000000 0.001623789 11 1 -0.000155588 0.000000000 0.000126546 12 1 -0.000042538 0.000000000 0.000095047 13 1 0.000617722 0.000000000 0.000184656 ------------------------------------------------------------------- Cartesian Forces: Max 0.040391962 RMS 0.008505397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039098650 RMS 0.007328418 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.64D-03 DEPred=-1.02D-02 R= 7.47D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9385D-01 Trust test= 7.47D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01895 0.02118 0.02157 0.02170 Eigenvalues --- 0.02193 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.15784 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.21942 0.22001 0.23447 0.24986 0.32780 Eigenvalues --- 0.33981 0.34102 0.34211 0.34218 0.36086 Eigenvalues --- 0.41365 0.42572 0.45499 0.46458 0.46886 Eigenvalues --- 0.47330 0.49077 0.884381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.75920629D-03 EMin= 8.63702315D-03 Quartic linear search produced a step of -0.18968. Iteration 1 RMS(Cart)= 0.02300438 RMS(Int)= 0.00078012 Iteration 2 RMS(Cart)= 0.00103472 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62580 0.00412 0.00347 -0.00014 0.00333 2.62912 R2 2.63437 0.00054 0.00152 -0.00223 -0.00071 2.63366 R3 2.74201 0.00613 0.00416 0.00416 0.00832 2.75032 R4 2.62835 0.00083 -0.00024 0.00202 0.00178 2.63013 R5 2.04392 -0.00003 0.00556 -0.01251 -0.00695 2.03697 R6 2.62521 -0.00054 0.00018 -0.00139 -0.00121 2.62400 R7 2.04484 -0.00160 0.00545 -0.01598 -0.01053 2.03431 R8 2.63937 0.00112 -0.00179 0.00561 0.00383 2.64320 R9 2.04408 -0.00020 0.00485 -0.01131 -0.00646 2.03762 R10 2.63621 -0.00208 -0.00133 -0.00079 -0.00211 2.63410 R11 2.04427 0.00001 0.00485 -0.01082 -0.00597 2.03829 R12 2.04330 0.00019 0.00499 -0.01072 -0.00573 2.03757 R13 2.29939 0.03910 -0.01365 0.05615 0.04250 2.34189 A1 2.12145 -0.00145 -0.00404 0.00534 0.00129 2.12274 A2 2.00544 0.00111 0.00370 -0.00528 -0.00158 2.00386 A3 2.15629 0.00034 0.00034 -0.00006 0.00029 2.15658 A4 2.07765 0.00173 0.00152 0.00337 0.00488 2.08254 A5 2.08296 -0.00173 0.00386 -0.01711 -0.01326 2.06971 A6 2.12257 0.00000 -0.00538 0.01375 0.00837 2.13094 A7 2.07858 -0.00133 0.00158 -0.00841 -0.00684 2.07174 A8 2.08446 -0.00005 0.00384 -0.01051 -0.00667 2.07778 A9 2.12015 0.00138 -0.00541 0.01892 0.01351 2.13366 A10 2.09331 0.00229 0.00087 0.00550 0.00637 2.09968 A11 2.09395 -0.00111 -0.00044 -0.00257 -0.00302 2.09092 A12 2.09593 -0.00117 -0.00042 -0.00292 -0.00335 2.09258 A13 2.09999 0.00022 -0.00051 0.00107 0.00056 2.10055 A14 2.09180 0.00000 0.00016 0.00022 0.00038 2.09218 A15 2.09140 -0.00022 0.00035 -0.00129 -0.00094 2.09046 A16 2.09539 -0.00146 0.00059 -0.00686 -0.00627 2.08912 A17 2.09163 0.00136 -0.00004 0.00593 0.00588 2.09752 A18 2.09616 0.00010 -0.00055 0.00094 0.00039 2.09655 A19 1.92111 0.03869 0.03800 0.03632 0.07432 1.99543 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039099 0.000450 NO RMS Force 0.007328 0.000300 NO Maximum Displacement 0.155007 0.001800 NO RMS Displacement 0.023655 0.001200 NO Predicted change in Energy=-2.416275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003925 0.000000 0.017877 2 6 0 0.000110 0.000000 1.409144 3 6 0 1.192646 0.000000 -0.709631 4 6 0 2.397222 0.000000 -0.018903 5 6 0 2.408742 0.000000 1.379770 6 6 0 1.211741 0.000000 2.094027 7 7 0 -1.315445 0.000000 -0.596514 8 8 0 -1.301592 0.000000 -1.835713 9 1 0 -0.947827 0.000000 1.922297 10 1 0 1.147214 0.000000 -1.785183 11 1 0 3.327541 0.000000 -0.564021 12 1 0 3.348440 0.000000 1.909282 13 1 0 1.224938 0.000000 3.172185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391272 0.000000 3 C 1.393673 2.431327 0.000000 4 C 2.393579 2.790244 1.388563 0.000000 5 C 2.763675 2.408811 2.417537 1.398721 0.000000 6 C 2.401920 1.391803 2.803724 2.422775 1.393907 7 N 1.455408 2.398614 2.510640 3.757329 4.216072 8 O 2.267194 3.496216 2.736656 4.120925 4.909777 9 H 2.129001 1.077919 3.392443 3.867506 3.400131 10 H 2.134978 3.394049 1.076511 2.163853 3.407107 11 H 3.374170 3.868485 2.139854 1.078261 2.150003 12 H 3.842290 3.385476 3.392072 2.150050 1.078617 13 H 3.382385 2.146745 3.881950 3.399602 2.148056 6 7 8 9 10 6 C 0.000000 7 N 3.691298 0.000000 8 O 4.664729 1.239276 0.000000 9 H 2.166385 2.545496 3.774623 0.000000 10 H 3.879747 2.734524 2.449328 4.258474 0.000000 11 H 3.397327 4.643099 4.800633 4.945760 2.499012 12 H 2.144670 5.294415 5.970576 4.296286 4.300519 13 H 1.078238 4.544957 5.609134 2.506617 4.957976 11 12 13 11 H 0.000000 12 H 2.473391 0.000000 13 H 4.287210 2.470664 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.590015 0.000000 2 6 0 1.329457 0.179914 0.000000 3 6 0 -1.048102 -0.328576 0.000000 4 6 0 -0.746848 -1.684065 0.000000 5 6 0 0.585120 -2.111010 0.000000 6 6 0 1.623033 -1.180574 0.000000 7 7 0 -0.194233 2.032404 0.000000 8 8 0 -1.381486 2.387698 0.000000 9 1 0 2.101296 0.932360 0.000000 10 1 0 -2.061482 0.034655 0.000000 11 1 0 -1.543966 -2.410185 0.000000 12 1 0 0.811223 -3.165662 0.000000 13 1 0 2.648487 -1.513802 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2701928 1.6370058 1.2490355 Standard basis: 4-31G** (6D, 7F) There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 243 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8449090080 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=57665640. SCF Done: E(RHF) = -358.993611820 A.U. after 14 cycles Convg = 0.4107D-08 -V/T = 2.0082 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 26 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5431689051D-01 E2= -0.1505826112D+00 alpha-beta T2 = 0.2867920903D+00 E2= -0.8302207946D+00 beta-beta T2 = 0.5431689051D-01 E2= -0.1505826112D+00 ANorm= 0.1181281453D+01 E2 = -0.1131386017D+01 EUMP2 = -0.36012499783680D+03 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=56847909. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.09D-03 Max=9.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=2.96D-02 LinEq1: Iter= 2 NonCon= 1 RMS=8.70D-04 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.80D-04 Max=6.27D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.18D-04 Max=2.00D-03 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-05 Max=1.84D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.63D-05 Max=3.97D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-06 Max=8.25D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-06 Max=3.80D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.39D-07 Max=1.31D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.31D-07 Max=1.72D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.45D-08 Max=6.12D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=3.24D-07 LinEq1: Iter= 13 NonCon= 1 RMS=3.56D-09 Max=3.64D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.12D-09 Max=1.73D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.39D-10 Max=5.17D-09 LinEq1: Iter= 16 NonCon= 1 RMS=8.71D-11 Max=1.94D-09 LinEq1: Iter= 17 NonCon= 0 RMS=1.75D-11 Max=3.71D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005474475 0.000000000 -0.004312323 2 6 0.001726255 0.000000000 0.000422674 3 6 0.001341904 0.000000000 0.002121079 4 6 -0.002271741 0.000000000 0.001464383 5 6 -0.002457296 0.000000000 -0.001822229 6 6 -0.000314734 0.000000000 -0.002828661 7 7 0.003129622 0.000000000 0.005388128 8 8 0.002327138 0.000000000 -0.000929283 9 1 -0.002317804 0.000000000 0.001492044 10 1 -0.000067318 0.000000000 -0.003070581 11 1 0.002260687 0.000000000 -0.000978435 12 1 0.002076384 0.000000000 0.000869645 13 1 0.000041376 0.000000000 0.002183560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474475 RMS 0.002030732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006828984 RMS 0.001422380 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-03 DEPred=-2.42D-03 R= 8.34D-01 SS= 1.41D+00 RLast= 9.16D-02 DXNew= 8.4853D-01 2.7475D-01 Trust test= 8.34D-01 RLast= 9.16D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01895 0.02117 0.02158 0.02171 Eigenvalues --- 0.02193 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.15659 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.21905 0.22003 0.23275 0.25012 0.33978 Eigenvalues --- 0.34082 0.34189 0.34212 0.34268 0.36743 Eigenvalues --- 0.42309 0.42595 0.45817 0.46434 0.46943 Eigenvalues --- 0.47320 0.53710 0.815851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09415490D-04 EMin= 8.63702315D-03 Quartic linear search produced a step of -0.10946. Iteration 1 RMS(Cart)= 0.00583846 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 5.68D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00108 -0.00036 0.00337 0.00301 2.63213 R2 2.63366 0.00132 0.00008 0.00280 0.00287 2.63653 R3 2.75032 -0.00683 -0.00091 -0.01480 -0.01571 2.73461 R4 2.63013 -0.00057 -0.00019 -0.00075 -0.00094 2.62919 R5 2.03697 0.00275 0.00076 0.00659 0.00735 2.04433 R6 2.62400 -0.00055 0.00013 -0.00131 -0.00117 2.62283 R7 2.03431 0.00307 0.00115 0.00674 0.00789 2.04220 R8 2.64320 -0.00076 -0.00042 -0.00108 -0.00150 2.64170 R9 2.03762 0.00245 0.00071 0.00576 0.00646 2.04408 R10 2.63410 0.00017 0.00023 -0.00040 -0.00017 2.63393 R11 2.03829 0.00224 0.00065 0.00530 0.00595 2.04424 R12 2.03757 0.00218 0.00063 0.00523 0.00585 2.04343 R13 2.34189 0.00096 -0.00465 0.00834 0.00369 2.34558 A1 2.12274 0.00047 -0.00014 0.00216 0.00201 2.12476 A2 2.00386 0.00009 0.00017 0.00012 0.00029 2.00415 A3 2.15658 -0.00056 -0.00003 -0.00227 -0.00231 2.15428 A4 2.08254 -0.00096 -0.00053 -0.00235 -0.00288 2.07965 A5 2.06971 0.00069 0.00145 0.00111 0.00256 2.07227 A6 2.13094 0.00027 -0.00092 0.00124 0.00032 2.13127 A7 2.07174 -0.00038 0.00075 -0.00229 -0.00154 2.07020 A8 2.07778 0.00025 0.00073 0.00037 0.00110 2.07888 A9 2.13366 0.00013 -0.00148 0.00192 0.00044 2.13410 A10 2.09968 -0.00013 -0.00070 0.00036 -0.00034 2.09934 A11 2.09092 0.00037 0.00033 0.00157 0.00190 2.09283 A12 2.09258 -0.00024 0.00037 -0.00193 -0.00157 2.09101 A13 2.10055 0.00070 -0.00006 0.00223 0.00217 2.10272 A14 2.09218 -0.00062 -0.00004 -0.00252 -0.00256 2.08961 A15 2.09046 -0.00008 0.00010 0.00029 0.00039 2.09085 A16 2.08912 0.00030 0.00069 -0.00011 0.00058 2.08969 A17 2.09752 -0.00014 -0.00064 0.00067 0.00003 2.09754 A18 2.09655 -0.00017 -0.00004 -0.00056 -0.00060 2.09595 A19 1.99543 -0.00543 -0.00813 -0.00075 -0.00888 1.98655 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006829 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.032797 0.001800 NO RMS Displacement 0.005846 0.001200 NO Predicted change in Energy=-1.308785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001347 0.000000 0.018915 2 6 0 -0.003084 0.000000 1.411774 3 6 0 1.190216 0.000000 -0.711260 4 6 0 2.394277 0.000000 -0.020885 5 6 0 2.405372 0.000000 1.376998 6 6 0 1.209785 0.000000 2.093447 7 7 0 -1.310039 0.000000 -0.592924 8 8 0 -1.284237 0.000000 -1.833884 9 1 0 -0.953347 0.000000 1.928798 10 1 0 1.144090 0.000000 -1.790963 11 1 0 3.328567 0.000000 -0.565988 12 1 0 3.349014 0.000000 1.905922 13 1 0 1.225693 0.000000 3.174665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392865 0.000000 3 C 1.395194 2.435413 0.000000 4 C 2.393261 2.792821 1.387941 0.000000 5 C 2.761110 2.408707 2.416077 1.397927 0.000000 6 C 2.400834 1.391305 2.804776 2.423514 1.393818 7 N 1.447093 2.393103 2.503054 3.748225 4.205338 8 O 2.255125 3.489362 2.717205 4.101028 4.891112 9 H 2.135203 1.081811 3.400701 3.873997 3.403744 10 H 2.140449 3.401989 1.080687 2.167059 3.409811 11 H 3.378240 3.874460 2.143280 1.081682 2.151159 12 H 3.842873 3.388325 3.392647 2.150374 1.081768 13 H 3.384935 2.148879 3.886087 3.402518 2.150174 6 7 8 9 10 6 C 0.000000 7 N 3.683219 0.000000 8 O 4.652319 1.241228 0.000000 9 H 2.169389 2.546823 3.777203 0.000000 10 H 3.884965 2.730942 2.428706 4.270347 0.000000 11 H 3.400270 4.638684 4.783881 4.955678 2.504497 12 H 2.147433 5.286871 5.954256 4.302422 4.304492 13 H 1.081335 4.541439 5.602260 2.510060 4.966298 11 12 13 11 H 0.000000 12 H 2.471995 0.000000 13 H 4.291219 2.473500 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.593485 0.000000 2 6 0 1.332420 0.187614 0.000000 3 6 0 -1.047852 -0.327695 0.000000 4 6 0 -0.742597 -1.681652 0.000000 5 6 0 0.590054 -2.103840 0.000000 6 6 0 1.626766 -1.172198 0.000000 7 7 0 -0.198600 2.026886 0.000000 8 8 0 -1.392148 2.367609 0.000000 9 1 0 2.106315 0.943524 0.000000 10 1 0 -2.066112 0.034288 0.000000 11 1 0 -1.538623 -2.414030 0.000000 12 1 0 0.817691 -3.161386 0.000000 13 1 0 2.655371 -1.505749 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2530963 1.6476190 1.2542325 Standard basis: 4-31G** (6D, 7F) There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 243 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1069985352 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=57665640. SCF Done: E(RHF) = -358.993391989 A.U. after 12 cycles Convg = 0.2114D-08 -V/T = 2.0083 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 26 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5436916232D-01 E2= -0.1506596407D+00 alpha-beta T2 = 0.2870821028D+00 E2= -0.8304359887D+00 beta-beta T2 = 0.5436916232D-01 E2= -0.1506596407D+00 ANorm= 0.1181448445D+01 E2 = -0.1131755270D+01 EUMP2 = -0.36012514725905D+03 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=56847909. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.09D-03 Max=9.26D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=3.28D-02 LinEq1: Iter= 2 NonCon= 1 RMS=8.78D-04 Max=2.42D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.85D-04 Max=6.92D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=2.06D-03 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=2.00D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=4.11D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.18D-06 Max=8.22D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-06 Max=3.95D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.51D-07 Max=1.44D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=1.88D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.43D-08 Max=6.44D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=3.18D-07 LinEq1: Iter= 13 NonCon= 1 RMS=3.52D-09 Max=3.63D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=1.65D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.38D-10 Max=5.79D-09 LinEq1: Iter= 16 NonCon= 1 RMS=8.90D-11 Max=2.13D-09 LinEq1: Iter= 17 NonCon= 0 RMS=1.82D-11 Max=3.95D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002734522 0.000000000 -0.001447733 2 6 0.000245953 0.000000000 0.000363044 3 6 0.000749376 0.000000000 0.000079782 4 6 -0.000074107 0.000000000 -0.000074272 5 6 -0.000028012 0.000000000 0.000018108 6 6 -0.000070696 0.000000000 -0.000125175 7 7 0.001720011 0.000000000 0.001549106 8 8 0.000033594 0.000000000 -0.000510762 9 1 0.000117903 0.000000000 -0.000126173 10 1 -0.000083637 0.000000000 0.000206554 11 1 0.000043762 0.000000000 0.000115980 12 1 0.000028491 0.000000000 -0.000022842 13 1 0.000051883 0.000000000 -0.000025617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734522 RMS 0.000642237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002028170 RMS 0.000305936 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-04 DEPred=-1.31D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5635D-02 Trust test= 1.14D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00864 0.01896 0.02117 0.02158 0.02171 Eigenvalues --- 0.02193 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.15591 0.15950 0.16000 0.16002 0.16005 Eigenvalues --- 0.21928 0.22002 0.23756 0.24996 0.28890 Eigenvalues --- 0.33982 0.34107 0.34211 0.34218 0.38399 Eigenvalues --- 0.41264 0.42705 0.45941 0.46378 0.46955 Eigenvalues --- 0.47350 0.52883 0.807751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.55994547D-05 EMin= 8.63702315D-03 Quartic linear search produced a step of 0.12908. Iteration 1 RMS(Cart)= 0.00089997 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.14D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00024 0.00039 0.00044 0.00083 2.63297 R2 2.63653 0.00050 0.00037 0.00107 0.00144 2.63797 R3 2.73461 -0.00203 -0.00203 -0.00520 -0.00723 2.72738 R4 2.62919 -0.00006 -0.00012 -0.00006 -0.00019 2.62900 R5 2.04433 -0.00016 0.00095 -0.00124 -0.00029 2.04403 R6 2.62283 -0.00004 -0.00015 -0.00002 -0.00017 2.62266 R7 2.04220 -0.00020 0.00102 -0.00147 -0.00045 2.04175 R8 2.64170 -0.00015 -0.00019 -0.00023 -0.00042 2.64128 R9 2.04408 -0.00002 0.00083 -0.00068 0.00015 2.04424 R10 2.63393 -0.00012 -0.00002 -0.00036 -0.00038 2.63355 R11 2.04424 0.00001 0.00077 -0.00052 0.00025 2.04449 R12 2.04343 -0.00002 0.00076 -0.00064 0.00011 2.04354 R13 2.34558 0.00051 0.00048 0.00124 0.00172 2.34730 A1 2.12476 -0.00047 0.00026 -0.00212 -0.00186 2.12290 A2 2.00415 -0.00001 0.00004 -0.00020 -0.00016 2.00400 A3 2.15428 0.00048 -0.00030 0.00231 0.00202 2.15629 A4 2.07965 0.00017 -0.00037 0.00115 0.00078 2.08043 A5 2.07227 -0.00014 0.00033 -0.00126 -0.00093 2.07134 A6 2.13127 -0.00003 0.00004 0.00011 0.00015 2.13141 A7 2.07020 0.00019 -0.00020 0.00108 0.00088 2.07108 A8 2.07888 -0.00019 0.00014 -0.00143 -0.00129 2.07759 A9 2.13410 0.00000 0.00006 0.00036 0.00041 2.13451 A10 2.09934 0.00002 -0.00004 0.00012 0.00007 2.09942 A11 2.09283 0.00011 0.00025 0.00072 0.00096 2.09379 A12 2.09101 -0.00014 -0.00020 -0.00084 -0.00104 2.08998 A13 2.10272 -0.00001 0.00028 -0.00045 -0.00017 2.10255 A14 2.08961 -0.00003 -0.00033 0.00009 -0.00024 2.08937 A15 2.09085 0.00004 0.00005 0.00036 0.00041 2.09126 A16 2.08969 0.00011 0.00007 0.00022 0.00030 2.08999 A17 2.09754 0.00000 0.00000 0.00029 0.00029 2.09783 A18 2.09595 -0.00011 -0.00008 -0.00051 -0.00059 2.09536 A19 1.98655 -0.00005 -0.00115 0.00113 -0.00002 1.98653 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.003642 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-9.842179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.017944 2 6 0 -0.003287 0.000000 1.411246 3 6 0 1.190274 0.000000 -0.711399 4 6 0 2.394147 0.000000 -0.020879 5 6 0 2.405123 0.000000 1.376783 6 6 0 1.209524 0.000000 2.092820 7 7 0 -1.308518 0.000000 -0.590996 8 8 0 -1.283889 0.000000 -1.832890 9 1 0 -0.953469 0.000000 1.928094 10 1 0 1.143883 0.000000 -1.790850 11 1 0 3.329118 0.000000 -0.564974 12 1 0 3.348960 0.000000 1.905625 13 1 0 1.225791 0.000000 3.174093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 1.395956 2.435202 0.000000 4 C 2.394461 2.792610 1.387850 0.000000 5 C 2.762437 2.408656 2.415856 1.397705 0.000000 6 C 2.401679 1.391206 2.804285 2.423026 1.393616 7 N 1.443270 2.390105 2.501691 3.746299 4.202770 8 O 2.252545 3.487744 2.716474 4.100163 4.889868 9 H 2.134895 1.081655 3.400376 3.873632 3.403539 10 H 2.140140 3.401384 1.080447 2.167015 3.409490 11 H 3.379766 3.874322 2.143850 1.081763 2.150393 12 H 3.844330 3.388506 3.392453 2.150137 1.081898 13 H 3.385829 2.149014 3.885654 3.401896 2.149685 6 7 8 9 10 6 C 0.000000 7 N 3.680137 0.000000 8 O 4.650625 1.242138 0.000000 9 H 2.169256 2.543988 3.775471 0.000000 10 H 3.884225 2.730186 2.428136 4.269593 0.000000 11 H 3.399493 4.637708 4.784082 4.955395 2.505598 12 H 2.147610 5.284431 5.953133 4.302487 4.304218 13 H 1.081395 4.538570 5.600747 2.510316 4.965618 11 12 13 11 H 0.000000 12 H 2.470680 0.000000 13 H 4.290059 2.473228 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.595106 0.000000 2 6 0 1.332074 0.186596 0.000000 3 6 0 -1.048449 -0.326548 0.000000 4 6 0 -0.744439 -1.680692 0.000000 5 6 0 0.587586 -2.104116 0.000000 6 6 0 1.624898 -1.173444 0.000000 7 7 0 -0.195155 2.025121 0.000000 8 8 0 -1.388885 2.368509 0.000000 9 1 0 2.106580 0.941658 0.000000 10 1 0 -2.066005 0.036696 0.000000 11 1 0 -1.540482 -2.413171 0.000000 12 1 0 0.813964 -3.162065 0.000000 13 1 0 2.653094 -1.508446 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2541693 1.6488793 1.2550239 Standard basis: 4-31G** (6D, 7F) There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 243 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1762258344 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=57665640. SCF Done: E(RHF) = -358.993330627 A.U. after 10 cycles Convg = 0.7312D-08 -V/T = 2.0083 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 26 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5438080600D-01 E2= -0.1506842228D+00 alpha-beta T2 = 0.2871134893D+00 E2= -0.8304597179D+00 beta-beta T2 = 0.5438080600D-01 E2= -0.1506842228D+00 ANorm= 0.1181471583D+01 E2 = -0.1131828163D+01 EUMP2 = -0.36012515879060D+03 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=56847909. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.10D-03 Max=9.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=3.30D-02 LinEq1: Iter= 2 NonCon= 1 RMS=8.83D-04 Max=2.43D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.87D-04 Max=7.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=2.06D-03 LinEq1: Iter= 5 NonCon= 1 RMS=5.24D-05 Max=2.02D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=4.13D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.20D-06 Max=8.18D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-06 Max=3.97D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.54D-07 Max=1.46D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=1.90D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.53D-08 Max=7.04D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=3.21D-07 LinEq1: Iter= 13 NonCon= 1 RMS=3.50D-09 Max=3.42D-08 LinEq1: Iter= 14 NonCon= 1 RMS=9.60D-10 Max=1.53D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.36D-10 Max=5.75D-09 LinEq1: Iter= 16 NonCon= 1 RMS=9.05D-11 Max=2.15D-09 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-11 Max=3.99D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636410 0.000000000 -0.000313168 2 6 0.000207511 0.000000000 0.000138806 3 6 0.000303188 0.000000000 0.000149953 4 6 -0.000038716 0.000000000 -0.000218091 5 6 0.000094889 0.000000000 0.000134268 6 6 -0.000093208 0.000000000 0.000091542 7 7 0.000424969 0.000000000 0.000097960 8 8 -0.000133054 0.000000000 -0.000008166 9 1 0.000040592 0.000000000 -0.000025287 10 1 0.000008585 0.000000000 0.000028974 11 1 -0.000085896 0.000000000 0.000016833 12 1 -0.000073611 0.000000000 -0.000030242 13 1 -0.000018841 0.000000000 -0.000063384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636410 RMS 0.000160330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000312635 RMS 0.000081974 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-05 DEPred=-9.84D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5653D-02 Trust test= 1.17D+00 RLast= 8.55D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00864 0.01895 0.02117 0.02158 0.02171 Eigenvalues --- 0.02193 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.15641 0.15993 0.16000 0.16004 0.16111 Eigenvalues --- 0.20096 0.21949 0.22033 0.24432 0.27774 Eigenvalues --- 0.33992 0.34207 0.34216 0.34276 0.39098 Eigenvalues --- 0.41654 0.42735 0.45811 0.46334 0.46939 Eigenvalues --- 0.47494 0.54124 0.816551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.48412144D-07. DIIS coeffs: 1.20619 -0.20619 Iteration 1 RMS(Cart)= 0.00042669 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63297 0.00013 0.00017 0.00023 0.00040 2.63337 R2 2.63797 0.00013 0.00030 0.00015 0.00045 2.63842 R3 2.72738 -0.00030 -0.00149 -0.00018 -0.00167 2.72572 R4 2.62900 -0.00009 -0.00004 -0.00021 -0.00025 2.62875 R5 2.04403 -0.00005 -0.00006 -0.00001 -0.00007 2.04396 R6 2.62266 -0.00013 -0.00004 -0.00033 -0.00037 2.62229 R7 2.04175 -0.00003 -0.00009 0.00010 0.00000 2.04175 R8 2.64128 0.00011 -0.00009 0.00033 0.00024 2.64152 R9 2.04424 -0.00008 0.00003 -0.00022 -0.00019 2.04405 R10 2.63355 0.00000 -0.00008 0.00009 0.00001 2.63356 R11 2.04449 -0.00008 0.00005 -0.00023 -0.00018 2.04431 R12 2.04354 -0.00006 0.00002 -0.00016 -0.00014 2.04340 R13 2.34730 0.00001 0.00035 -0.00016 0.00019 2.34749 A1 2.12290 -0.00018 -0.00038 -0.00048 -0.00087 2.12203 A2 2.00400 -0.00001 -0.00003 -0.00004 -0.00008 2.00392 A3 2.15629 0.00019 0.00042 0.00053 0.00094 2.15723 A4 2.08043 0.00012 0.00016 0.00043 0.00059 2.08102 A5 2.07134 -0.00006 -0.00019 -0.00016 -0.00035 2.07099 A6 2.13141 -0.00006 0.00003 -0.00027 -0.00024 2.13117 A7 2.07108 0.00008 0.00018 0.00025 0.00043 2.07151 A8 2.07759 -0.00003 -0.00027 0.00004 -0.00022 2.07736 A9 2.13451 -0.00005 0.00009 -0.00029 -0.00021 2.13431 A10 2.09942 0.00002 0.00002 0.00005 0.00006 2.09948 A11 2.09379 -0.00004 0.00020 -0.00037 -0.00017 2.09362 A12 2.08998 0.00002 -0.00021 0.00032 0.00011 2.09008 A13 2.10255 -0.00003 -0.00004 -0.00009 -0.00013 2.10242 A14 2.08937 0.00002 -0.00005 0.00014 0.00009 2.08947 A15 2.09126 0.00000 0.00008 -0.00005 0.00004 2.09130 A16 2.08999 -0.00002 0.00006 -0.00015 -0.00009 2.08990 A17 2.09783 -0.00001 0.00006 -0.00013 -0.00007 2.09776 A18 2.09536 0.00003 -0.00012 0.00029 0.00017 2.09553 A19 1.98653 0.00031 0.00000 0.00071 0.00070 1.98723 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-7.496146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000254 0.000000 0.017470 2 6 0 -0.003049 0.000000 1.410986 3 6 0 1.190594 0.000000 -0.711386 4 6 0 2.394241 0.000000 -0.020864 5 6 0 2.405192 0.000000 1.376926 6 6 0 1.209485 0.000000 2.092788 7 7 0 -1.308234 0.000000 -0.590537 8 8 0 -1.285010 0.000000 -1.832560 9 1 0 -0.953196 0.000000 1.927818 10 1 0 1.144512 0.000000 -1.790851 11 1 0 3.329078 0.000000 -0.564994 12 1 0 3.348887 0.000000 1.905827 13 1 0 1.225411 0.000000 3.173992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 1.396191 2.435005 0.000000 4 C 2.394802 2.792346 1.387655 0.000000 5 C 2.763022 2.408483 2.415842 1.397833 0.000000 6 C 2.402168 1.391076 2.804237 2.423050 1.393620 7 N 1.442388 2.389477 2.501748 3.746044 4.202433 8 O 2.252378 3.487695 2.717654 4.101113 4.890643 9 H 2.134836 1.081616 3.400181 3.873331 3.403271 10 H 2.140214 3.401274 1.080449 2.166720 3.409417 11 H 3.379899 3.873960 2.143489 1.081664 2.150492 12 H 3.844819 3.388265 3.392349 2.150229 1.081802 13 H 3.386131 2.148792 3.885534 3.401951 2.149728 6 7 8 9 10 6 C 0.000000 7 N 3.679556 0.000000 8 O 4.650899 1.242241 0.000000 9 H 2.168963 2.543258 3.774989 0.000000 10 H 3.884183 2.730699 2.429880 4.269529 0.000000 11 H 3.399482 4.637382 4.785032 4.954995 2.505006 12 H 2.147556 5.283995 5.953867 4.302139 4.304033 13 H 1.081322 4.537734 5.600694 2.509836 4.965503 11 12 13 11 H 0.000000 12 H 2.470900 0.000000 13 H 4.290155 2.473336 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.595432 0.000000 2 6 0 1.331835 0.185418 0.000000 3 6 0 -1.048826 -0.326150 0.000000 4 6 0 -0.745734 -1.680300 0.000000 5 6 0 0.586111 -2.104710 0.000000 6 6 0 1.623966 -1.174638 0.000000 7 7 0 -0.193381 2.024798 0.000000 8 8 0 -1.386568 2.370435 0.000000 9 1 0 2.106864 0.939886 0.000000 10 1 0 -2.066223 0.037543 0.000000 11 1 0 -1.542303 -2.412061 0.000000 12 1 0 0.811817 -3.162704 0.000000 13 1 0 2.651954 -1.510044 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2549592 1.6486640 1.2549442 Standard basis: 4-31G** (6D, 7F) There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 243 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1781064952 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=57665640. SCF Done: E(RHF) = -358.993340261 A.U. after 10 cycles Convg = 0.4152D-08 -V/T = 2.0083 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 26 to 28 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5438105231D-01 E2= -0.1506856382D+00 alpha-beta T2 = 0.2871080655D+00 E2= -0.8304480337D+00 beta-beta T2 = 0.5438105231D-01 E2= -0.1506856382D+00 ANorm= 0.1181469496D+01 E2 = -0.1131819310D+01 EUMP2 = -0.36012515957167D+03 IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=56847909. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.10D-03 Max=9.28D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.73D-03 Max=3.34D-02 LinEq1: Iter= 2 NonCon= 1 RMS=8.84D-04 Max=2.43D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.88D-04 Max=7.16D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-04 Max=2.06D-03 LinEq1: Iter= 5 NonCon= 1 RMS=5.25D-05 Max=2.03D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=4.14D-04 LinEq1: Iter= 7 NonCon= 1 RMS=5.20D-06 Max=8.14D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-06 Max=3.98D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.54D-07 Max=1.47D-05 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=1.92D-06 LinEq1: Iter= 11 NonCon= 1 RMS=3.57D-08 Max=7.25D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=3.18D-07 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=3.42D-08 LinEq1: Iter= 14 NonCon= 1 RMS=9.41D-10 Max=1.51D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.34D-10 Max=5.80D-09 LinEq1: Iter= 16 NonCon= 1 RMS=9.08D-11 Max=2.17D-09 LinEq1: Iter= 17 NonCon= 0 RMS=1.86D-11 Max=3.98D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031052 0.000000000 -0.000007078 2 6 0.000026091 0.000000000 -0.000007540 3 6 0.000002177 0.000000000 0.000020500 4 6 0.000001132 0.000000000 -0.000018280 5 6 0.000028647 0.000000000 0.000027624 6 6 0.000001944 0.000000000 0.000017618 7 7 0.000006997 0.000000000 -0.000043993 8 8 -0.000015531 0.000000000 0.000028638 9 1 0.000006646 0.000000000 -0.000009204 10 1 0.000007151 0.000000000 0.000014354 11 1 -0.000017708 0.000000000 -0.000001142 12 1 -0.000009661 0.000000000 -0.000005543 13 1 -0.000006832 0.000000000 -0.000015955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043993 RMS 0.000014834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035196 RMS 0.000011632 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.81D-07 DEPred=-7.50D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.57D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00864 0.01895 0.02117 0.02158 0.02171 Eigenvalues --- 0.02193 0.02201 0.02207 0.02211 0.02214 Eigenvalues --- 0.15627 0.15937 0.16003 0.16004 0.16070 Eigenvalues --- 0.18803 0.21965 0.22074 0.24791 0.28373 Eigenvalues --- 0.33993 0.34207 0.34217 0.34291 0.38632 Eigenvalues --- 0.41443 0.42694 0.45890 0.46585 0.46991 Eigenvalues --- 0.47946 0.51839 0.811671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.42970576D-08. DIIS coeffs: 1.13222 -0.16105 0.02883 Iteration 1 RMS(Cart)= 0.00007604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63337 -0.00001 0.00003 -0.00004 -0.00002 2.63335 R2 2.63842 -0.00001 0.00002 -0.00004 -0.00002 2.63840 R3 2.72572 0.00001 -0.00001 0.00002 0.00001 2.72573 R4 2.62875 0.00001 -0.00003 0.00004 0.00001 2.62876 R5 2.04396 -0.00001 0.00000 -0.00002 -0.00002 2.04394 R6 2.62229 -0.00001 -0.00004 0.00003 -0.00002 2.62227 R7 2.04175 -0.00001 0.00001 -0.00004 -0.00003 2.04172 R8 2.64152 0.00001 0.00004 -0.00001 0.00003 2.64155 R9 2.04405 -0.00001 -0.00003 -0.00001 -0.00004 2.04401 R10 2.63356 0.00000 0.00001 -0.00001 0.00000 2.63356 R11 2.04431 -0.00001 -0.00003 0.00001 -0.00002 2.04428 R12 2.04340 -0.00002 -0.00002 -0.00002 -0.00004 2.04336 R13 2.34749 -0.00003 -0.00002 -0.00003 -0.00005 2.34744 A1 2.12203 -0.00003 -0.00006 -0.00009 -0.00015 2.12188 A2 2.00392 0.00001 -0.00001 0.00007 0.00006 2.00398 A3 2.15723 0.00002 0.00007 0.00003 0.00009 2.15732 A4 2.08102 0.00003 0.00006 0.00006 0.00011 2.08114 A5 2.07099 -0.00002 -0.00002 -0.00007 -0.00009 2.07090 A6 2.13117 -0.00001 -0.00004 0.00001 -0.00003 2.13115 A7 2.07151 0.00002 0.00003 0.00006 0.00009 2.07160 A8 2.07736 0.00000 0.00001 0.00000 0.00001 2.07737 A9 2.13431 -0.00002 -0.00004 -0.00006 -0.00010 2.13421 A10 2.09948 0.00001 0.00001 0.00004 0.00004 2.09952 A11 2.09362 -0.00001 -0.00005 -0.00004 -0.00009 2.09353 A12 2.09008 0.00001 0.00004 0.00000 0.00005 2.09013 A13 2.10242 -0.00002 -0.00001 -0.00009 -0.00010 2.10232 A14 2.08947 0.00001 0.00002 0.00003 0.00005 2.08952 A15 2.09130 0.00001 -0.00001 0.00006 0.00005 2.09135 A16 2.08990 0.00000 -0.00002 0.00003 0.00001 2.08991 A17 2.09776 -0.00001 -0.00002 -0.00004 -0.00006 2.09770 A18 2.09553 0.00001 0.00004 0.00000 0.00004 2.09557 A19 1.98723 0.00004 0.00009 -0.00002 0.00007 1.98730 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.361297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4424 -DE/DX = 0.0 ! ! R4 R(2,6) 1.3911 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0816 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0804 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3978 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0817 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0818 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0813 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2422 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.5836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.8162 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.6003 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2339 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.6589 -DE/DX = 0.0 ! ! A6 A(6,2,9) 122.1072 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.6888 -DE/DX = 0.0 ! ! A8 A(1,3,10) 119.0242 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.2869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2914 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.9556 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.753 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4598 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7177 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8225 -DE/DX = 0.0 ! ! A16 A(2,6,5) 119.7425 -DE/DX = 0.0 ! ! A17 A(2,6,13) 120.1927 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0648 -DE/DX = 0.0 ! ! A19 A(1,7,8) 113.8599 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,6,13) 180.0 -DE/DX = 0.0 ! ! D13 D(9,2,6,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,2,6,13) 0.0 -DE/DX = 0.0 ! ! D15 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(1,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,2) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,2) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000254 0.000000 0.017470 2 6 0 -0.003049 0.000000 1.410986 3 6 0 1.190594 0.000000 -0.711386 4 6 0 2.394241 0.000000 -0.020864 5 6 0 2.405192 0.000000 1.376926 6 6 0 1.209485 0.000000 2.092788 7 7 0 -1.308234 0.000000 -0.590537 8 8 0 -1.285010 0.000000 -1.832560 9 1 0 -0.953196 0.000000 1.927818 10 1 0 1.144512 0.000000 -1.790851 11 1 0 3.329078 0.000000 -0.564994 12 1 0 3.348887 0.000000 1.905827 13 1 0 1.225411 0.000000 3.173992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 1.396191 2.435005 0.000000 4 C 2.394802 2.792346 1.387655 0.000000 5 C 2.763022 2.408483 2.415842 1.397833 0.000000 6 C 2.402168 1.391076 2.804237 2.423050 1.393620 7 N 1.442388 2.389477 2.501748 3.746044 4.202433 8 O 2.252378 3.487695 2.717654 4.101113 4.890643 9 H 2.134836 1.081616 3.400181 3.873331 3.403271 10 H 2.140214 3.401274 1.080449 2.166720 3.409417 11 H 3.379899 3.873960 2.143489 1.081664 2.150492 12 H 3.844819 3.388265 3.392349 2.150229 1.081802 13 H 3.386131 2.148792 3.885534 3.401951 2.149728 6 7 8 9 10 6 C 0.000000 7 N 3.679556 0.000000 8 O 4.650899 1.242241 0.000000 9 H 2.168963 2.543258 3.774989 0.000000 10 H 3.884183 2.730699 2.429880 4.269529 0.000000 11 H 3.399482 4.637382 4.785032 4.954995 2.505006 12 H 2.147556 5.283995 5.953867 4.302139 4.304033 13 H 1.081322 4.537734 5.600694 2.509836 4.965503 11 12 13 11 H 0.000000 12 H 2.470900 0.000000 13 H 4.290155 2.473336 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.595432 0.000000 2 6 0 1.331835 0.185418 0.000000 3 6 0 -1.048826 -0.326150 0.000000 4 6 0 -0.745734 -1.680300 0.000000 5 6 0 0.586111 -2.104710 0.000000 6 6 0 1.623966 -1.174638 0.000000 7 7 0 -0.193381 2.024798 0.000000 8 8 0 -1.386568 2.370435 0.000000 9 1 0 2.106864 0.939886 0.000000 10 1 0 -2.066223 0.037543 0.000000 11 1 0 -1.542303 -2.412061 0.000000 12 1 0 0.811817 -3.162704 0.000000 13 1 0 2.651954 -1.510044 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2549592 1.6486640 1.2549442 ********************************************************************** 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") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.59538 -15.68528 -11.26167 -11.24847 -11.24839 Alpha occ. eigenvalues -- -11.24555 -11.23995 -11.23975 -1.47794 -1.17780 Alpha occ. eigenvalues -- -1.07668 -1.03462 -0.94932 -0.84821 -0.80851 Alpha occ. eigenvalues -- -0.72927 -0.67757 -0.66825 -0.62933 -0.60827 Alpha occ. eigenvalues -- -0.59452 -0.58589 -0.53516 -0.51060 -0.50654 Alpha occ. eigenvalues -- -0.40568 -0.35411 -0.35194 Alpha virt. eigenvalues -- 0.05427 0.13001 0.18667 0.22638 0.27976 Alpha virt. eigenvalues -- 0.29718 0.31953 0.32735 0.36461 0.42365 Alpha virt. eigenvalues -- 0.45544 0.47039 0.48133 0.54182 0.58453 Alpha virt. eigenvalues -- 0.71861 0.74004 0.78277 0.81086 0.81559 Alpha virt. eigenvalues -- 0.83911 0.86947 0.87562 0.88863 0.89546 Alpha virt. eigenvalues -- 0.89702 0.91787 0.97251 0.97539 0.98200 Alpha virt. eigenvalues -- 1.05304 1.06749 1.09659 1.09903 1.09979 Alpha virt. eigenvalues -- 1.11900 1.12592 1.17305 1.19909 1.27645 Alpha virt. eigenvalues -- 1.31017 1.31919 1.32392 1.34597 1.39552 Alpha virt. eigenvalues -- 1.42302 1.47692 1.49014 1.51066 1.51872 Alpha virt. eigenvalues -- 1.53138 1.61395 1.62144 1.64820 1.66873 Alpha virt. eigenvalues -- 1.67197 1.77112 1.78881 1.80600 1.88967 Alpha virt. eigenvalues -- 2.03562 2.04745 2.07787 2.09944 2.11173 Alpha virt. eigenvalues -- 2.19243 2.23102 2.23253 2.25895 2.27081 Alpha virt. eigenvalues -- 2.28799 2.30201 2.30433 2.33213 2.39600 Alpha virt. eigenvalues -- 2.42876 2.55680 2.59347 2.62231 2.63258 Alpha virt. eigenvalues -- 2.67487 2.68507 2.70972 2.73102 2.76265 Alpha virt. eigenvalues -- 2.77773 2.84180 2.84493 2.85112 2.87452 Alpha virt. eigenvalues -- 2.88550 2.92191 2.95667 3.00791 3.02022 Alpha virt. eigenvalues -- 3.07701 3.12837 3.17787 3.26057 3.31288 Alpha virt. eigenvalues -- 3.39438 3.44066 3.58357 3.59464 3.60580 Alpha virt. eigenvalues -- 3.72962 3.77284 3.88697 4.11454 4.26810 Alpha virt. eigenvalues -- 4.35033 4.36753 4.40967 4.41511 4.71451 Alpha virt. eigenvalues -- 4.71868 5.14433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862555 0.535760 0.511404 -0.052911 -0.021041 -0.053203 2 C 0.535760 4.819594 -0.043090 -0.021807 -0.053184 0.537970 3 C 0.511404 -0.043090 4.826092 0.542982 -0.051420 -0.020872 4 C -0.052911 -0.021807 0.542982 4.845558 0.534226 -0.052089 5 C -0.021041 -0.053184 -0.051420 0.534226 4.811365 0.547679 6 C -0.053203 0.537970 -0.020872 -0.052089 0.547679 4.835814 7 N 0.267058 -0.053054 -0.040480 0.001432 -0.000055 0.001804 8 O -0.085546 0.003021 -0.001359 0.000267 0.000000 -0.000038 9 H -0.034641 0.397413 0.003298 -0.000057 0.002222 -0.024950 10 H -0.028652 0.002687 0.397076 -0.025485 0.002070 -0.000036 11 H 0.001802 0.000195 -0.028296 0.402672 -0.029861 0.002217 12 H 0.000166 0.002329 0.002231 -0.029772 0.402278 -0.029348 13 H 0.002016 -0.028421 0.000077 0.002325 -0.029345 0.402545 7 8 9 10 11 12 1 C 0.267058 -0.085546 -0.034641 -0.028652 0.001802 0.000166 2 C -0.053054 0.003021 0.397413 0.002687 0.000195 0.002329 3 C -0.040480 -0.001359 0.003298 0.397076 -0.028296 0.002231 4 C 0.001432 0.000267 -0.000057 -0.025485 0.402672 -0.029772 5 C -0.000055 0.000000 0.002222 0.002070 -0.029861 0.402278 6 C 0.001804 -0.000038 -0.024950 -0.000036 0.002217 -0.029348 7 N 6.501400 0.290211 0.003197 -0.006739 -0.000051 0.000002 8 O 0.290211 8.124912 -0.000029 0.012543 0.000003 0.000000 9 H 0.003197 -0.000029 0.483055 -0.000064 0.000009 -0.000082 10 H -0.006739 0.012543 -0.000064 0.461487 -0.001930 -0.000076 11 H -0.000051 0.000003 0.000009 -0.001930 0.502623 -0.002376 12 H 0.000002 0.000000 -0.000082 -0.000076 -0.002376 0.502340 13 H -0.000051 0.000000 -0.002282 0.000007 -0.000096 -0.002417 13 1 C 0.002016 2 C -0.028421 3 C 0.000077 4 C 0.002325 5 C -0.029345 6 C 0.402545 7 N -0.000051 8 O 0.000000 9 H -0.002282 10 H 0.000007 11 H -0.000096 12 H -0.002417 13 H 0.503234 Mulliken atomic charges: 1 1 C 0.095234 2 C -0.099411 3 C -0.097640 4 C -0.147341 5 C -0.114933 6 C -0.147495 7 N 0.035325 8 O -0.343986 9 H 0.172910 10 H 0.187112 11 H 0.153091 12 H 0.154726 13 H 0.152409 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095234 2 C 0.073499 3 C 0.089472 4 C 0.005750 5 C 0.039793 6 C 0.004914 7 N 0.035325 8 O -0.343986 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 889.0016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4051 Y= -3.5576 Z= 0.0000 Tot= 3.8250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4812 YY= -48.3918 ZZ= -47.7605 XY= 3.2169 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3967 YY= -2.5140 ZZ= -1.8827 XY= 3.2169 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9668 YYY= -27.1927 ZZZ= 0.0000 XYY= 8.2320 XXY= -5.7801 XXZ= 0.0000 XZZ= -3.7449 YZZ= 8.8197 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.0800 YYYY= -729.3021 ZZZZ= -46.5713 XXXY= 86.9859 XXXZ= 0.0000 YYYX= 97.2379 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0286 XXZZ= -75.6618 YYZZ= -130.4441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.5767 N-N= 3.241781064952D+02 E-N=-1.485806493320D+03 KE= 3.560528591369D+02 Symmetry A' KE= 3.462643206133D+02 Symmetry A" KE= 9.788538523537D+00 B after Tr= 1.046257 0.000000 0.357434 Rot= 0.421337 -0.421337 0.567869 -0.567869 Ang= 130.16 deg. Final structure in terms of initial Z-matrix: C C,1,r2 C,1,r3,2,a3 C,3,r4,1,a4,2,d4,0 C,4,r5,3,a5,1,d5,0 C,2,r6,1,a6,3,d6,0 N,1,r7,2,a7,3,d7,0 O,7,r8,1,a8,2,d8,0 H,2,r9,1,a9,3,d9,0 H,3,r10,1,a10,2,d10,0 H,4,r11,3,a11,1,d11,0 H,5,r12,4,a12,3,d12,0 H,6,r13,2,a13,1,d13,0 Variables: r2=1.39351884 r3=1.39619131 a3=121.58355595 r4=1.38765525 a4=118.68884907 d4=0. r5=1.3978325 a5=120.29141173 d5=0. r6=1.39107584 a6=119.23390089 d6=0. r7=1.44238765 a7=114.8161806 d7=180. r8=1.24224054 a8=113.85988048 d8=180. r9=1.08161575 a9=118.65886232 d9=180. r10=1.0804487 a10=119.02421762 d10=180. r11=1.08166411 a11=119.95559274 d11=180. r12=1.08180193 a12=119.7177076 d12=180. r13=1.08132165 a13=120.1927457 d13=180. 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C6H5N1O1\LMC\02-May-2014\0\\#4-31g* * MP2 opt scf=direct\\nitroso benceno\\0,1\C,-0.0002543534,0.,0.017470 3846\C,-0.0030493468,0.,1.4109864219\C,1.1905935765,0.,-0.7113858286\C ,2.3942408265,0.,-0.0208639998\C,2.4051923802,0.,1.3769256035\C,1.2094 846469,0.,2.0927879279\N,-1.3082336141,0.,-0.5905365156\O,-1.285009670 1,0.,-1.8325599511\H,-0.9531956694,0.,1.9278177294\H,1.144512192,0.,-1 .7908513908\H,3.3290778755,0.,-0.564993516\H,3.3488866653,0.,1.9058268 403\H,1.2254111696,0.,3.1739922856\\Version=EM64L-G09RevA.01\State=1-A '\HF=-358.9933403\MP2=-360.1251596\RMSD=4.152e-09\RMSF=1.483e-05\Dipol e=1.0704598,0.,0.7201993\PG=CS [SG(C6H5N1O1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 20 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 2 22:08:06 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-3206.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3309. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 2-May-2014 ****************************************** %chk=014-NO_benceno Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri May 2 22:08:06 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) --------------- nitroso benceno --------------- Redundant internal coordinates taken from checkpoint file: 014-NO_benceno.chk Charge = 0 Multiplicity = 1 C,0,-0.0002543534,0.,0.0174703846 C,0,-0.0030493468,0.,1.4109864219 C,0,1.1905935765,0.,-0.7113858286 C,0,2.3942408265,0.,-0.0208639998 C,0,2.4051923802,0.,1.3769256035 C,0,1.2094846469,0.,2.0927879279 N,0,-1.3082336141,0.,-0.5905365156 O,0,-1.2850096701,0.,-1.8325599511 H,0,-0.9531956694,0.,1.9278177294 H,0,1.144512192,0.,-1.7908513908 H,0,3.3290778755,0.,-0.564993516 H,0,3.3488866653,0.,1.9058268403 H,0,1.2254111696,0.,3.1739922856 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 14 16 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 2 0 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 2.7928460 2.7928460 Atom 11 12 13 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri May 2 22:08:06 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000254 0.000000 0.017470 2 6 0 -0.003049 0.000000 1.410986 3 6 0 1.190594 0.000000 -0.711386 4 6 0 2.394241 0.000000 -0.020864 5 6 0 2.405192 0.000000 1.376926 6 6 0 1.209485 0.000000 2.092788 7 7 0 -1.308234 0.000000 -0.590537 8 8 0 -1.285010 0.000000 -1.832560 9 1 0 -0.953196 0.000000 1.927818 10 1 0 1.144512 0.000000 -1.790851 11 1 0 3.329078 0.000000 -0.564994 12 1 0 3.348887 0.000000 1.905827 13 1 0 1.225411 0.000000 3.173992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393519 0.000000 3 C 1.396191 2.435005 0.000000 4 C 2.394802 2.792346 1.387655 0.000000 5 C 2.763022 2.408483 2.415842 1.397833 0.000000 6 C 2.402168 1.391076 2.804237 2.423050 1.393620 7 N 1.442388 2.389477 2.501748 3.746044 4.202433 8 O 2.252378 3.487695 2.717654 4.101113 4.890643 9 H 2.134836 1.081616 3.400181 3.873331 3.403271 10 H 2.140214 3.401274 1.080449 2.166720 3.409417 11 H 3.379899 3.873960 2.143489 1.081664 2.150492 12 H 3.844819 3.388265 3.392349 2.150229 1.081802 13 H 3.386131 2.148792 3.885534 3.401951 2.149728 6 7 8 9 10 6 C 0.000000 7 N 3.679556 0.000000 8 O 4.650899 1.242241 0.000000 9 H 2.168963 2.543258 3.774989 0.000000 10 H 3.884183 2.730699 2.429880 4.269529 0.000000 11 H 3.399482 4.637382 4.785032 4.954995 2.505006 12 H 2.147556 5.283995 5.953867 4.302139 4.304033 13 H 1.081322 4.537734 5.600694 2.509836 4.965503 11 12 13 11 H 0.000000 12 H 2.470900 0.000000 13 H 4.290155 2.473336 0.000000 Stoichiometry C6H5NO Framework group CS[SG(C6H5NO)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.595432 0.000000 2 6 0 1.331835 0.185418 0.000000 3 6 0 -1.048826 -0.326150 0.000000 4 6 0 -0.745734 -1.680300 0.000000 5 6 0 0.586111 -2.104710 0.000000 6 6 0 1.623966 -1.174638 0.000000 7 7 0 -0.193381 2.024798 0.000000 8 8 0 -1.386568 2.370435 0.000000 9 1 0 2.106864 0.939886 0.000000 10 1 0 -2.066223 0.037543 0.000000 11 1 0 -1.542303 -2.412061 0.000000 12 1 0 0.811817 -3.162704 0.000000 13 1 0 2.651954 -1.510044 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2549592 1.6486640 1.2549442 Leave Link 202 at Fri May 2 22:08:06 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 108 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 145 basis functions, 259 primitive gaussians, 145 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1781064952 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 2 22:08:06 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 108 37 NBsUse= 145 1.00D-06 NBFU= 108 37 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 808 NPtTot= 102142 NUsed= 107980 NTot= 108012 NSgBfM= 145 145 145 145 145 NAtAll= 13 13. Leave Link 302 at Fri May 2 22:08:07 2014, MaxMem= 67108864 cpu: 0.7 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Fri May 2 22:08:07 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 2 22:08:07 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 014-NO_benceno.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Fri May 2 22:08:07 2014, MaxMem= 67108864 cpu: 0.5 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 107850 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=57773490. IEnd= 191076 IEndB= 191076 NGot= 67108864 MDV= 10929166 LenX= 10929166 LenY= 10907700 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -361.099072840556 DIIS: error= 2.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -361.099072840556 IErMin= 1 ErrMin= 2.21D-02 ErrMax= 2.21D-02 EMaxC= 1.00D-01 BMatC= 4.86D-02 BMatP= 4.86D-02 IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.148 Goal= None Shift= 0.000 GapD= 0.148 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.29D-03 MaxDP=5.97D-02 OVMax= 6.32D-02 Cycle 2 Pass 1 IDiag 1: E= -361.114160184444 Delta-E= -0.015087343888 Rises=F Damp=T DIIS: error= 1.16D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -361.114160184444 IErMin= 2 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 4.86D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: -0.796D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.704D+00 0.170D+01 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=1.97D-03 MaxDP=3.81D-02 DE=-1.51D-02 OVMax= 5.34D-02 Cycle 3 Pass 1 IDiag 1: E= -361.120869461616 Delta-E= -0.006709277172 Rises=F Damp=F DIIS: error= 1.45D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -361.120869461616 IErMin= 2 ErrMin= 1.16D-02 ErrMax= 1.45D-02 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.29D-02 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.616D+00 0.124D+01 0.371D+00 Coeff-En: 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.527D+00 0.108D+01 0.447D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=8.28D-04 MaxDP=3.60D-02 DE=-6.71D-03 OVMax= 4.75D-02 Cycle 4 Pass 1 IDiag 1: E= -361.129056618731 Delta-E= -0.008187157115 Rises=F Damp=F DIIS: error= 5.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -361.129056618731 IErMin= 4 ErrMin= 5.95D-03 ErrMax= 5.95D-03 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.95D-02 Coeff-Com: -0.252D+00 0.492D+00 0.316D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.205D+00 0.795D+00 Coeff: -0.237D+00 0.463D+00 0.309D+00 0.465D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.31D-02 DE=-8.19D-03 OVMax= 1.45D-02 Cycle 5 Pass 1 IDiag 1: E= -361.130876616665 Delta-E= -0.001819997935 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -361.130876616665 IErMin= 5 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 2.42D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: -0.454D-01 0.870D-01 0.705D-01 0.161D+00 0.727D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-01 0.867D-01 0.703D-01 0.160D+00 0.728D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=8.05D-04 DE=-1.82D-03 OVMax= 1.70D-03 Cycle 6 Pass 1 IDiag 1: E= -361.130888851794 Delta-E= -0.000012235129 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -361.130888851794 IErMin= 6 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.294D-02 0.475D-02 0.119D-01 0.524D-01 0.423D+00 0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.468D-01 0.953D+00 Coeff: -0.293D-02 0.474D-02 0.118D-01 0.523D-01 0.422D+00 0.512D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.05D-04 DE=-1.22D-05 OVMax= 8.59D-04 Cycle 7 Pass 1 IDiag 1: E= -361.130891031458 Delta-E= -0.000002179663 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -361.130891031458 IErMin= 7 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-02-0.149D-01-0.757D-02-0.400D-02 0.796D-01 0.257D+00 Coeff-Com: 0.682D+00 Coeff: 0.748D-02-0.149D-01-0.757D-02-0.400D-02 0.796D-01 0.257D+00 Coeff: 0.682D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=7.17D-05 DE=-2.18D-06 OVMax= 2.08D-04 Cycle 8 Pass 1 IDiag 1: E= -361.130891223063 Delta-E= -0.000000191605 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -361.130891223063 IErMin= 8 ErrMin= 7.06D-06 ErrMax= 7.06D-06 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.617D-02-0.342D-02-0.314D-02 0.206D-01 0.906D-01 Coeff-Com: 0.282D+00 0.616D+00 Coeff: 0.312D-02-0.617D-02-0.342D-02-0.314D-02 0.206D-01 0.906D-01 Coeff: 0.282D+00 0.616D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=2.33D-05 DE=-1.92D-07 OVMax= 4.28D-05 Cycle 9 Pass 1 IDiag 1: E= -361.130891228769 Delta-E= -0.000000005705 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -361.130891228769 IErMin= 9 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 6.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-04-0.807D-04-0.204D-03-0.741D-03-0.589D-02-0.884D-02 Coeff-Com: -0.654D-02 0.322D+00 0.700D+00 Coeff: 0.526D-04-0.807D-04-0.204D-03-0.741D-03-0.589D-02-0.884D-02 Coeff: -0.654D-02 0.322D+00 0.700D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=8.77D-06 DE=-5.71D-09 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: E= -361.130891230208 Delta-E= -0.000000001440 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -361.130891230208 IErMin=10 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.238D-03 0.414D-04-0.220D-03-0.406D-02-0.826D-02 Coeff-Com: -0.140D-01 0.151D+00 0.367D+00 0.508D+00 Coeff: -0.115D-03 0.238D-03 0.414D-04-0.220D-03-0.406D-02-0.826D-02 Coeff: -0.140D-01 0.151D+00 0.367D+00 0.508D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=2.34D-06 DE=-1.44D-09 OVMax= 6.73D-06 Cycle 11 Pass 1 IDiag 1: E= -361.130891230324 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -361.130891230324 IErMin=11 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.111D-03 0.373D-04 0.167D-04-0.106D-02-0.265D-02 Coeff-Com: -0.606D-02 0.165D-01 0.513D-01 0.283D+00 0.659D+00 Coeff: -0.552D-04 0.111D-03 0.373D-04 0.167D-04-0.106D-02-0.265D-02 Coeff: -0.606D-02 0.165D-01 0.513D-01 0.283D+00 0.659D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=5.76D-07 DE=-1.16D-10 OVMax= 1.57D-06 Cycle 12 Pass 1 IDiag 1: E= -361.130891230341 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -361.130891230341 IErMin=12 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-05 0.139D-04 0.553D-05 0.186D-04-0.320D-04-0.162D-03 Coeff-Com: -0.516D-03-0.278D-02-0.538D-02 0.342D-01 0.107D+00 0.867D+00 Coeff: -0.709D-05 0.139D-04 0.553D-05 0.186D-04-0.320D-04-0.162D-03 Coeff: -0.516D-03-0.278D-02-0.538D-02 0.342D-01 0.107D+00 0.867D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=9.69D-08 DE=-1.64D-11 OVMax= 1.34D-07 SCF Done: E(RPBE1PBE) = -361.130891230 A.U. after 12 cycles Convg = 0.4610D-08 -V/T = 2.0087 KE= 3.580125691533D+02 PE=-1.489169026651D+03 EE= 4.458474597722D+02 Leave Link 502 at Fri May 2 22:08:35 2014, MaxMem= 67108864 cpu: 51.1 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.34D-05 Largest core mixing into a valence orbital is 1.61D-05 Range of M.O.s used for correlation: 9 145 NBasis= 145 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 137 NOA= 20 NOB= 20 NVA= 117 NVB= 117 Leave Link 801 at Fri May 2 22:08:35 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 123500000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: 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') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 4680 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 2 was old state 3 New state 3 was old state 4 New state 4 was old state 2 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 9 No map to state 9 Excitation Energies [eV] at current iteration: Root 1 : 1.531745494700804 Root 2 : 4.270144251731232 Root 3 : 4.815215053266383 Root 4 : 5.194240718502115 Root 5 : 5.445265521139114 Root 6 : 5.931983265598013 Root 7 : 6.375499901650430 Root 8 : 6.620558035358034 Root 9 : 6.906893934960742 Root 10 : 7.240820742469634 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.011694888751850 Root 2 not converged, maximum delta is 0.037680227941422 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.058817891632964 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.010678607614039 Root 5 not converged, maximum delta is 0.025371816812098 Root 6 not converged, maximum delta is 0.040835227969866 Root 7 not converged, maximum delta is 0.054748049659554 Root 8 not converged, maximum delta is 0.031084052841857 Root 9 not converged, maximum delta is 0.039689208750029 Root 10 not converged, maximum delta is 0.144419554702246 Excitation Energies [eV] at current iteration: Root 1 : 1.464227944743458 Change is -0.067517549957346 Root 2 : 4.143159651663474 Change is -0.126984600067757 Root 3 : 4.699574090285495 Change is -0.494666628216620 Root 4 : 4.807936663369197 Change is -0.007278389897187 Root 5 : 5.407220975106366 Change is -0.038044546032748 Root 6 : 5.867519930055622 Change is -0.064463335542391 Root 7 : 6.227068985040844 Change is -0.148430916609586 Root 8 : 6.570381486448671 Change is -0.050176548909363 Root 9 : 6.813919651231824 Change is -0.092974283728917 Root 10 : 6.851987825246930 Change is -0.388832917222705 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.001205910729667 Root 2 not converged, maximum delta is 0.004675747080866 Root 3 not converged, maximum delta is 0.009698612898734 Root 4 not converged, maximum delta is 0.001105221896336 Root 5 not converged, maximum delta is 0.001927012684551 Root 6 not converged, maximum delta is 0.001927635353152 Root 7 not converged, maximum delta is 0.013825148576861 Root 8 not converged, maximum delta is 0.002970493211540 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.169849437562841 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.003933462818344 Excitation Energies [eV] at current iteration: Root 1 : 1.463139491313870 Change is -0.001088453429587 Root 2 : 4.139087180545000 Change is -0.004072471118474 Root 3 : 4.676536072335005 Change is -0.023038017950490 Root 4 : 4.807830388318934 Change is -0.000106275050262 Root 5 : 5.405939814724523 Change is -0.001281160381844 Root 6 : 5.866268196933485 Change is -0.001251733122137 Root 7 : 6.219247829516716 Change is -0.007821155524129 Root 8 : 6.568436591157917 Change is -0.001944895290753 Root 9 : 6.756068677044571 Change is -0.095919148202359 Root 10 : 6.811634499146011 Change is -0.002285152085814 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.002361759119517 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.017727419458743 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.463133764017965 Change is -0.000005727295906 Root 2 : 4.138984489870693 Change is -0.000102690674307 Root 3 : 4.675058868902275 Change is -0.001477203432730 Root 4 : 4.807827226159444 Change is -0.000003162159490 Root 5 : 5.405911591350329 Change is -0.000028223374193 Root 6 : 5.866235552772012 Change is -0.000032644161473 Root 7 : 6.218982089042994 Change is -0.000265740473722 Root 8 : 6.568349848436029 Change is -0.000086742721888 Root 9 : 6.749424741579822 Change is -0.006643935464749 Root 10 : 6.811517324641780 Change is -0.000117174504232 Iteration 5 Dimension 104 NMult 104 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.001180781865478 Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.463133764017702 Change is -0.000000000000262 Root 2 : 4.138984000431344 Change is -0.000000489439350 Root 3 : 4.675023639758976 Change is -0.000035229143299 Root 4 : 4.807827226159456 Change is 0.000000000000012 Root 5 : 5.405911591350334 Change is 0.000000000000005 Root 6 : 5.866235552772012 Change is 0.000000000000000 Root 7 : 6.218980407746630 Change is -0.000001681296363 Root 8 : 6.568349848436034 Change is 0.000000000000004 Root 9 : 6.749184576878966 Change is -0.000240164700856 Root 10 : 6.811517324641767 Change is -0.000000000000012 Iteration 6 Dimension 106 NMult 106 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.463133764017719 Change is 0.000000000000016 Root 2 : 4.138983956775397 Change is -0.000000043655947 Root 3 : 4.675023474062240 Change is -0.000000165696737 Root 4 : 4.807827226159439 Change is -0.000000000000017 Root 5 : 5.405911591350356 Change is 0.000000000000022 Root 6 : 5.866235552772013 Change is 0.000000000000001 Root 7 : 6.218980323883120 Change is -0.000000083863510 Root 8 : 6.568349848436039 Change is 0.000000000000006 Root 9 : 6.749094736843976 Change is -0.000089840034990 Root 10 : 6.811517324641762 Change is -0.000000000000006 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0872 0.0076 0.0003 2 0.3928 0.1611 0.0000 0.1802 0.0183 3 -0.4913 1.3508 0.0000 2.0659 0.2366 4 0.0000 0.0000 0.0136 0.0002 0.0000 5 0.0000 0.0000 -0.0848 0.0072 0.0010 6 0.0000 0.0000 0.0660 0.0044 0.0006 7 0.5688 -0.2367 0.0000 0.3795 0.0578 8 0.0000 0.0000 -0.0132 0.0002 0.0000 9 -0.1698 0.9641 0.0000 0.9583 0.1585 10 0.0000 0.0000 -0.0499 0.0025 0.0004 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0161 0.0003 0.0032 2 -0.0658 -0.0271 0.0000 0.0051 0.0222 3 0.0796 -0.2227 0.0000 0.0559 0.2170 4 0.0000 0.0000 -0.0017 0.0000 0.0000 5 0.0000 0.0000 0.0242 0.0006 0.0020 6 0.0000 0.0000 -0.0165 0.0003 0.0008 7 -0.1320 0.0438 0.0000 0.0194 0.0565 8 0.0000 0.0000 0.0108 0.0001 0.0003 9 0.0409 -0.2357 0.0000 0.0572 0.1538 10 0.0000 0.0000 0.0117 0.0001 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.2141 0.6112 0.0000 2 0.0000 0.0000 -0.4904 3 0.0000 0.0000 -0.4486 4 0.0126 -0.0876 0.0000 5 0.7542 -0.2380 0.0000 6 0.0565 0.2990 0.0000 7 0.0000 0.0000 -0.2832 8 0.0585 -0.1647 0.0000 9 0.0000 0.0000 -0.3091 10 -0.1349 -0.6646 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.119136D+03 0.636893D+02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.255509D+02 0.000000D+00 0.132653D+03 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 -0.618615D+02 2 0.000000D+00 0.000000D+00 -0.414539D+02 3 0.558827D+00 -0.135843D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 -0.579144D+02 0.000000D+00 2 -0.113200D+01 0.000000D+00 -0.936054D+00 3 0.000000D+00 0.468102D+02 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.311646D+02 2 0.000000D+00 0.000000D+00 -0.300777D+03 3 0.199093D+02 0.711225D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.278056D+03 0.000000D+00 2 0.126893D+02 0.000000D+00 -0.169099D+02 3 0.000000D+00 -0.118840D+03 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.807600D-01 -0.299093D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.261760D+00 0.000000D+00 -0.165712D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.280562D+02 0.995234D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.119719D+01 0.000000D+00 0.297450D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.277547D+01 0.694522D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.745562D+01 0.000000D+00 -0.594171D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 -0.430707D+02 2 0.000000D+00 0.000000D+00 0.272438D+02 3 0.300641D+00 0.905492D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 0.132665D+02 0.000000D+00 2 0.953908D+00 0.000000D+00 -0.189971D-01 3 0.000000D+00 0.492068D+02 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.600501D+00 0.233531D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.240839D+01 0.000000D+00 0.118027D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 -0.202803D+02 2 0.000000D+00 0.000000D+00 -0.160137D+03 3 0.801681D+01 0.139277D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 -0.158960D+03 0.000000D+00 2 0.370444D+01 0.000000D+00 -0.724473D+01 3 0.000000D+00 -0.280532D+02 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.254843D+01 0.902951D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.937917D+01 0.000000D+00 0.239938D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.0014 0.0014 0.0009 2 -0.0258 -0.0044 0.0000 0.0302 0.0201 3 -0.0391 -0.3008 0.0000 0.3399 0.2266 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.0021 0.0021 0.0014 6 0.0000 0.0000 -0.0011 0.0011 0.0007 7 -0.0751 -0.0104 0.0000 0.0855 0.0570 8 0.0000 0.0000 -0.0001 0.0001 0.0001 9 -0.0070 -0.2272 0.0000 0.2342 0.1561 10 0.0000 0.0000 -0.0006 0.0006 0.0004 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 1.4631 eV 847.39 nm f=0.0003 =0.000 28 -> 29 0.70598 28 -> 31 -0.10941 28 <- 29 -0.10133 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -361.077122052 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 4.1390 eV 299.55 nm f=0.0183 =0.000 26 -> 29 -0.48172 27 -> 29 0.49853 27 -> 30 -0.11090 Excited State 3: Singlet-A' 4.6750 eV 265.21 nm f=0.2366 =0.000 26 -> 29 0.48961 27 -> 29 0.49090 27 -> 30 0.11217 Excited State 4: Singlet-A" 4.8078 eV 257.88 nm f=0.0000 =0.000 28 -> 30 0.70660 Excited State 5: Singlet-A" 5.4059 eV 229.35 nm f=0.0010 =0.000 25 -> 29 0.11017 28 -> 29 0.10855 28 -> 31 0.68219 Excited State 6: Singlet-A" 5.8662 eV 211.35 nm f=0.0006 =0.000 22 -> 29 -0.22794 25 -> 29 0.64922 28 -> 31 -0.13039 Excited State 7: Singlet-A' 6.2190 eV 199.36 nm f=0.0578 =0.000 26 -> 29 -0.12788 26 -> 30 0.31402 26 -> 31 0.31802 27 -> 30 0.49150 27 -> 31 -0.20029 Excited State 8: Singlet-A" 6.5683 eV 188.76 nm f=0.0000 =0.000 22 -> 29 0.35149 24 -> 29 0.57282 25 -> 29 0.17561 Excited State 9: Singlet-A' 6.7491 eV 183.70 nm f=0.1585 =0.000 23 -> 29 0.22976 26 -> 30 0.51352 26 -> 31 -0.14790 27 -> 30 -0.31902 27 -> 31 -0.21630 Excited State 10: Singlet-A" 6.8115 eV 182.02 nm f=0.0004 =0.000 22 -> 29 0.54634 24 -> 29 -0.39462 25 -> 29 0.17007 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Fri May 2 22:15:30 2014, MaxMem= 67108864 cpu: 791.0 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.27097 -14.50519 -10.27663 -10.26687 -10.26475 Alpha occ. eigenvalues -- -10.26207 -10.26143 -10.26120 -1.15573 -0.90927 Alpha occ. eigenvalues -- -0.82430 -0.79224 -0.71964 -0.64690 -0.61045 Alpha occ. eigenvalues -- -0.55289 -0.50226 -0.49630 -0.47027 -0.45833 Alpha occ. eigenvalues -- -0.45558 -0.41690 -0.39267 -0.39222 -0.37044 Alpha occ. eigenvalues -- -0.28585 -0.28348 -0.23576 Alpha virt. eigenvalues -- -0.09701 -0.01655 0.01679 0.09359 0.14495 Alpha virt. eigenvalues -- 0.15923 0.16010 0.18233 0.18776 0.23584 Alpha virt. eigenvalues -- 0.27274 0.28620 0.29407 0.34447 0.36912 Alpha virt. eigenvalues -- 0.48728 0.51449 0.52232 0.53455 0.56058 Alpha virt. eigenvalues -- 0.58758 0.59670 0.59837 0.60708 0.61366 Alpha virt. eigenvalues -- 0.62164 0.65736 0.66297 0.67363 0.70853 Alpha virt. eigenvalues -- 0.75871 0.77536 0.79106 0.82254 0.82775 Alpha virt. eigenvalues -- 0.83356 0.84219 0.87357 0.90549 0.94754 Alpha virt. eigenvalues -- 0.98030 0.98373 0.99213 1.04835 1.07842 Alpha virt. eigenvalues -- 1.09574 1.15154 1.18371 1.19910 1.23503 Alpha virt. eigenvalues -- 1.27564 1.30908 1.35038 1.38161 1.39849 Alpha virt. eigenvalues -- 1.40180 1.42818 1.44284 1.52771 1.56379 Alpha virt. eigenvalues -- 1.73058 1.76057 1.76169 1.78273 1.78824 Alpha virt. eigenvalues -- 1.86792 1.89963 1.92160 1.92983 1.94538 Alpha virt. eigenvalues -- 1.96571 1.97240 1.99706 2.00278 2.06289 Alpha virt. eigenvalues -- 2.09555 2.24333 2.27356 2.30292 2.30550 Alpha virt. eigenvalues -- 2.35080 2.36688 2.37821 2.40387 2.41241 Alpha virt. eigenvalues -- 2.44373 2.48136 2.49829 2.51591 2.52074 Alpha virt. eigenvalues -- 2.56292 2.58145 2.60442 2.66193 2.67244 Alpha virt. eigenvalues -- 2.75046 2.75456 2.81792 2.89074 2.91020 Alpha virt. eigenvalues -- 3.05488 3.08777 3.20204 3.25333 3.26372 Alpha virt. eigenvalues -- 3.38574 3.42815 3.53686 3.69686 3.88128 Alpha virt. eigenvalues -- 3.94719 4.14281 4.17393 4.18042 4.44739 Alpha virt. eigenvalues -- 4.45142 4.83777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959048 0.493501 0.444275 -0.019166 -0.035109 -0.022831 2 C 0.493501 4.909886 -0.050271 -0.038526 -0.045814 0.526006 3 C 0.444275 -0.050271 4.947045 0.521203 -0.043419 -0.039578 4 C -0.019166 -0.038526 0.521203 4.869660 0.534885 -0.035860 5 C -0.035109 -0.045814 -0.043419 0.534885 4.830417 0.547942 6 C -0.022831 0.526006 -0.039578 -0.035860 0.547942 4.853718 7 N 0.208968 -0.057063 -0.047592 0.004181 0.000005 0.004043 8 O -0.082756 0.005623 -0.004601 0.000485 0.000004 -0.000137 9 H -0.047565 0.370920 0.007805 -0.000069 0.004190 -0.038003 10 H -0.047424 0.006370 0.373481 -0.037281 0.003996 -0.000021 11 H 0.002498 0.000889 -0.033922 0.378935 -0.037449 0.003799 12 H 0.000439 0.004225 0.004174 -0.037762 0.381089 -0.037357 13 H 0.003169 -0.034090 0.000607 0.004033 -0.037318 0.379354 7 8 9 10 11 12 1 C 0.208968 -0.082756 -0.047565 -0.047424 0.002498 0.000439 2 C -0.057063 0.005623 0.370920 0.006370 0.000889 0.004225 3 C -0.047592 -0.004601 0.007805 0.373481 -0.033922 0.004174 4 C 0.004181 0.000485 -0.000069 -0.037281 0.378935 -0.037762 5 C 0.000005 0.000004 0.004190 0.003996 -0.037449 0.381089 6 C 0.004043 -0.000137 -0.038003 -0.000021 0.003799 -0.037357 7 N 6.717735 0.218853 0.005088 -0.013376 -0.000101 0.000003 8 O 0.218853 8.128574 -0.000012 0.023584 0.000010 0.000000 9 H 0.005088 -0.000012 0.545991 -0.000047 0.000017 -0.000129 10 H -0.013376 0.023584 -0.000047 0.532246 -0.003426 -0.000120 11 H -0.000101 0.000010 0.000017 -0.003426 0.550176 -0.004678 12 H 0.000003 0.000000 -0.000129 -0.000120 -0.004678 0.551816 13 H -0.000086 0.000001 -0.004288 0.000014 -0.000159 -0.004763 13 1 C 0.003169 2 C -0.034090 3 C 0.000607 4 C 0.004033 5 C -0.037318 6 C 0.379354 7 N -0.000086 8 O 0.000001 9 H -0.004288 10 H 0.000014 11 H -0.000159 12 H -0.004763 13 H 0.550699 Mulliken atomic charges: 1 1 C 0.142953 2 C -0.091656 3 C -0.079208 4 C -0.144719 5 C -0.103419 6 C -0.141075 7 N -0.040659 8 O -0.289628 9 H 0.156103 10 H 0.162005 11 H 0.143411 12 H 0.143060 13 H 0.142829 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142953 2 C 0.064448 3 C 0.082797 4 C -0.001307 5 C 0.039642 6 C 0.001754 7 N -0.040659 8 O -0.289628 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 887.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2432 Y= -3.5910 Z= 0.0000 Tot= 3.8001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8392 YY= -47.5655 ZZ= -46.9160 XY= 2.5743 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2677 YY= -2.4586 ZZ= -1.8091 XY= 2.5743 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0479 YYY= -26.0049 ZZZ= 0.0000 XYY= 6.5634 XXY= -5.3119 XXZ= 0.0000 XZZ= -3.6700 YZZ= 8.3204 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.2205 YYYY= -721.0241 ZZZZ= -45.3960 XXXY= 84.5310 XXXZ= 0.0000 YYYX= 92.5894 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.6753 XXZZ= -74.6043 YYZZ= -128.8448 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.9552 N-N= 3.241781064952D+02 E-N=-1.489169026572D+03 KE= 3.580125691533D+02 Symmetry A' KE= 3.476242888592D+02 Symmetry A" KE= 1.038828029411D+01 Leave Link 601 at Fri May 2 22:15:30 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C6H5N1O1\LMC\02-May-2014\0\ \#PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\nitroso ben ceno\\0,1\C,0,-0.0002543534,0.,0.0174703846\C,0,-0.0030493468,0.,1.410 9864219\C,0,1.1905935765,0.,-0.7113858286\C,0,2.3942408265,0.,-0.02086 39998\C,0,2.4051923802,0.,1.3769256035\C,0,1.2094846469,0.,2.092787927 9\N,0,-1.3082336141,0.,-0.5905365156\O,0,-1.2850096701,0.,-1.832559951 1\H,0,-0.9531956694,0.,1.9278177294\H,0,1.144512192,0.,-1.7908513908\H ,0,3.3290778755,0.,-0.564993516\H,0,3.3488866653,0.,1.9058268403\H,0,1 .2254111696,0.,3.1739922856\\Version=EM64L-G09RevA.01\State=1-A'\HF=-3 61.1308912\RMSD=4.610e-09\PG=CS [SG(C6H5N1O1)]\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 14 minutes 5.4 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri May 2 22:15:31 2014.