Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/123819/Gau-50205.inp" -scrdir="/scr/dsmall/123819/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 50206. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. 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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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 10-May-2021 ****************************************** %mem=120GB %oldchk=02-ac %chk=03-ac %nproc=16 Will use up to 16 processors via shared memory. Copying data from "02-ac.chk" to current chk file "03-ac.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- # Opt B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) Geom=check Guess=Read symmetry=none ---------------------------------------------------------------------- 1/18=20,19=15,26=3,29=2,38=1/1,3; 2/9=110,12=2,15=3,40=1/2; 3/5=1,6=6,7=1,11=9,14=-4,25=1,30=1,71=1,74=-5,116=-2/1,2,3,8; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,107=1,108=6/1; 9/8=1,15=2,41=6,42=1,49=3,70=2/14; 10/5=4,28=1,31=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=6,13=5,14=1,30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=1,6=6,7=1,11=9,14=-2,25=1,30=1,71=1,74=-5/1,2,3,8; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=2,107=1,108=6/1; 9/8=1,15=2,41=6,42=1,49=4,70=2/14; 10/5=4,28=1,31=1/2; 7/12=6,13=5,14=1,30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-8); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------- Anisole: excited state opt -------------------------- Structure from the checkpoint file: "03-ac.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,1.8760022111,-0.608553665,0.0001157726 C,0,0.5644218706,-0.2235229408,0.0000522408 C,0,0.1260322397,1.1059771917,0.0000392213 C,0,-0.3728995133,-1.2673944935,0.0000846205 C,0,-1.2461511768,1.377478836,0.0000317316 C,0,-1.7331664536,-0.980641238,0.0000756944 C,0,-2.1810429584,0.345172548,0.0000382032 C,0,2.8710314973,0.4011210843,0.0001765332 H,0,0.8340146678,1.9269489995,0.0000462047 H,0,-0.0083155334,-2.2900139403,0.0001170355 H,0,-1.5780134651,2.4126928646,0.0000228181 H,0,-2.4495598819,-1.7981378847,0.0000931028 H,0,-3.2443139471,0.566510481,0.0000330089 H,0,2.8051189481,1.0352421886,0.8945968734 H,0,2.8052404139,1.0352145383,-0.8942727632 H,0,3.8290010813,-0.1222945698,0.0002497023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 estimate D2E/DX2 ! ! R2 R(1,8) 1.4176 estimate D2E/DX2 ! ! R3 R(2,3) 1.3999 estimate D2E/DX2 ! ! R4 R(2,4) 1.4029 estimate D2E/DX2 ! ! R5 R(3,5) 1.3988 estimate D2E/DX2 ! ! R6 R(3,9) 1.0841 estimate D2E/DX2 ! ! R7 R(4,6) 1.3902 estimate D2E/DX2 ! ! R8 R(4,10) 1.0857 estimate D2E/DX2 ! ! R9 R(5,7) 1.3927 estimate D2E/DX2 ! ! R10 R(5,11) 1.0871 estimate D2E/DX2 ! ! R11 R(6,7) 1.3994 estimate D2E/DX2 ! ! R12 R(6,12) 1.087 estimate D2E/DX2 ! ! R13 R(7,13) 1.0861 estimate D2E/DX2 ! ! R14 R(8,14) 1.0984 estimate D2E/DX2 ! ! R15 R(8,15) 1.0984 estimate D2E/DX2 ! ! R16 R(8,16) 1.0916 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.2212 estimate D2E/DX2 ! ! A2 A(1,2,3) 124.6097 estimate D2E/DX2 ! ! A3 A(1,2,4) 115.5613 estimate D2E/DX2 ! ! A4 A(3,2,4) 119.829 estimate D2E/DX2 ! ! A5 A(2,3,5) 119.4415 estimate D2E/DX2 ! ! A6 A(2,3,9) 120.977 estimate D2E/DX2 ! ! A7 A(5,3,9) 119.5815 estimate D2E/DX2 ! ! A8 A(2,4,6) 120.0175 estimate D2E/DX2 ! ! A9 A(2,4,10) 118.4563 estimate D2E/DX2 ! ! A10 A(6,4,10) 121.5262 estimate D2E/DX2 ! ! A11 A(3,5,7) 120.973 estimate D2E/DX2 ! ! A12 A(3,5,11) 118.9665 estimate D2E/DX2 ! ! A13 A(7,5,11) 120.0605 estimate D2E/DX2 ! ! A14 A(4,6,7) 120.5696 estimate D2E/DX2 ! ! A15 A(4,6,12) 119.3249 estimate D2E/DX2 ! ! A16 A(7,6,12) 120.1055 estimate D2E/DX2 ! ! A17 A(5,7,6) 119.1693 estimate D2E/DX2 ! ! A18 A(5,7,13) 120.4059 estimate D2E/DX2 ! ! A19 A(6,7,13) 120.4248 estimate D2E/DX2 ! ! A20 A(1,8,14) 111.661 estimate D2E/DX2 ! ! A21 A(1,8,15) 111.6604 estimate D2E/DX2 ! ! A22 A(1,8,16) 105.9301 estimate D2E/DX2 ! ! A23 A(14,8,15) 109.0405 estimate D2E/DX2 ! ! A24 A(14,8,16) 109.2336 estimate D2E/DX2 ! ! A25 A(15,8,16) 109.2336 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -179.9959 estimate D2E/DX2 ! ! D3 D(2,1,8,14) 61.1846 estimate D2E/DX2 ! ! D4 D(2,1,8,15) -61.1881 estimate D2E/DX2 ! ! D5 D(2,1,8,16) 179.9984 estimate D2E/DX2 ! ! D6 D(1,2,3,5) -179.9972 estimate D2E/DX2 ! ! D7 D(1,2,3,9) 0.0021 estimate D2E/DX2 ! ! D8 D(4,2,3,5) -0.0013 estimate D2E/DX2 ! ! D9 D(4,2,3,9) 179.998 estimate D2E/DX2 ! ! D10 D(1,2,4,6) 179.9976 estimate D2E/DX2 ! ! D11 D(1,2,4,10) -0.0024 estimate D2E/DX2 ! ! D12 D(3,2,4,6) 0.0013 estimate D2E/DX2 ! ! D13 D(3,2,4,10) -179.9986 estimate D2E/DX2 ! ! D14 D(2,3,5,7) 0.0001 estimate D2E/DX2 ! ! D15 D(2,3,5,11) 179.9999 estimate D2E/DX2 ! ! D16 D(9,3,5,7) -179.9993 estimate D2E/DX2 ! ! D17 D(9,3,5,11) 0.0006 estimate D2E/DX2 ! ! D18 D(2,4,6,7) -0.0002 estimate D2E/DX2 ! ! D19 D(2,4,6,12) 179.9995 estimate D2E/DX2 ! ! D20 D(10,4,6,7) 179.9998 estimate D2E/DX2 ! ! D21 D(10,4,6,12) -0.0005 estimate D2E/DX2 ! ! D22 D(3,5,7,6) 0.0011 estimate D2E/DX2 ! ! D23 D(3,5,7,13) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,7,6) -179.9988 estimate D2E/DX2 ! ! D25 D(11,5,7,13) 0.0001 estimate D2E/DX2 ! ! D26 D(4,6,7,5) -0.001 estimate D2E/DX2 ! ! D27 D(4,6,7,13) -179.9999 estimate D2E/DX2 ! ! D28 D(12,6,7,5) 179.9993 estimate D2E/DX2 ! ! D29 D(12,6,7,13) 0.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.876002 -0.608554 0.000116 2 6 0 0.564422 -0.223523 0.000052 3 6 0 0.126032 1.105977 0.000039 4 6 0 -0.372900 -1.267394 0.000085 5 6 0 -1.246151 1.377479 0.000032 6 6 0 -1.733166 -0.980641 0.000076 7 6 0 -2.181043 0.345173 0.000038 8 6 0 2.871031 0.401121 0.000177 9 1 0 0.834015 1.926949 0.000046 10 1 0 -0.008316 -2.290014 0.000117 11 1 0 -1.578013 2.412693 0.000023 12 1 0 -2.449560 -1.798138 0.000093 13 1 0 -3.244314 0.566510 0.000033 14 1 0 2.805119 1.035242 0.894597 15 1 0 2.805240 1.035215 -0.894273 16 1 0 3.829001 -0.122295 0.000250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.366928 0.000000 3 C 2.449900 1.399913 0.000000 4 C 2.343423 1.402939 2.425248 0.000000 5 C 3.700293 2.416895 1.398785 2.785305 0.000000 6 C 3.628298 2.419120 2.794744 1.390163 2.407886 7 C 4.167638 2.803746 2.429284 2.422758 1.392724 8 C 1.417578 2.389692 2.834051 3.647881 4.231367 9 H 2.741261 2.167305 1.084082 3.414743 2.151513 10 H 2.525463 2.144391 3.398648 1.085667 3.870754 11 H 4.588917 3.397008 2.147389 3.872382 1.087107 12 H 4.486156 3.400514 3.881695 2.143410 3.395988 13 H 5.253419 3.889810 3.413247 3.407085 2.156461 14 H 2.089359 2.721291 2.825375 4.025182 4.162951 15 H 2.089351 2.721306 2.825413 4.025228 4.163016 16 H 2.012623 3.266148 3.901363 4.355137 5.292116 6 7 8 9 10 6 C 0.000000 7 C 1.399420 0.000000 8 C 4.807068 5.052384 0.000000 9 H 3.878724 3.404789 2.545111 0.000000 10 H 2.165541 3.415399 3.941173 4.300267 0.000000 11 H 3.396879 2.153668 4.882665 2.460453 4.957762 12 H 1.086978 2.160065 5.757207 4.965696 2.490304 13 H 2.162694 1.086064 6.117582 4.299251 4.316413 14 H 5.045789 5.112557 1.098381 2.341071 4.446666 15 H 5.045857 5.112629 1.098382 2.341095 4.446704 16 H 5.628007 6.028197 1.091636 3.628959 4.407267 11 12 13 14 15 11 H 0.000000 12 H 4.300080 0.000000 13 H 2.486955 2.494633 0.000000 14 H 4.680757 6.036541 6.133155 0.000000 15 H 4.680825 6.036613 6.133235 1.788870 0.000000 16 H 5.971764 6.498367 7.106774 1.785520 1.785521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 5.0364353 1.5599068 1.2001409 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1934071579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 4.82D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "03-ac.chk" B after Tr= 0.201045 0.079723 0.000156 Rot= 0.999981 -0.000000 0.000000 -0.006086 Ang= -0.70 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771311228 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Generating guess from checkpoint file densities. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 72 NMult 60 NNew 12 Iteration 7 Dimension 82 NMult 72 NNew 10 Iteration 8 Dimension 90 NMult 82 NNew 8 Iteration 9 Dimension 94 NMult 90 NNew 4 Iteration 10 Dimension 96 NMult 94 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0816 -0.4579 0.0000 0.2163 0.0275 2 0.7746 0.1033 0.0000 0.6107 0.0895 3 -0.2341 1.1999 -0.0000 1.4947 0.2562 4 1.8879 -0.0338 0.0000 3.5655 0.6153 5 0.0001 -0.0000 -0.0481 0.0023 0.0004 6 0.0000 -0.0001 0.0691 0.0048 0.0009 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0208 0.0916 -0.0000 0.0088 0.0308 2 -0.1707 -0.0254 -0.0000 0.0298 0.0903 3 0.0538 -0.3070 0.0000 0.0971 0.2519 4 -0.4901 0.0091 -0.0000 0.2403 0.6188 5 -0.0000 0.0000 0.0206 0.0004 0.0010 6 -0.0000 0.0000 0.0079 0.0001 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0000 -0.0000 -0.5153 2 0.0000 -0.0000 -0.0534 3 0.0000 0.0000 0.8106 4 0.0000 -0.0000 -0.1434 5 -0.0766 -0.3736 -0.0000 6 -0.0872 -0.1951 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0258 0.0110 0.0055 -0.0889 0.0000 0.0000 2 -0.1428 0.0214 0.0024 -0.0620 -0.0000 -0.0000 3 -0.0052 -0.0460 0.0004 0.4780 0.0000 -0.0000 4 0.6139 0.0822 -0.0141 -0.1470 -0.0001 -0.0000 5 0.0000 0.0000 0.0000 -0.0000 0.1727 0.0422 6 -0.0000 0.0000 -0.0000 -0.0000 0.0350 0.0076 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0006 0.0015 -0.0010 0.0004 90.00 2 0.0003 -0.0037 -0.0060 -0.0031 90.00 3 0.0097 0.0043 0.0000 0.0047 90.00 4 0.0030 -0.0198 -0.0230 -0.0133 90.00 5 -0.0043 0.0014 0.0043 0.0005 90.00 6 -0.0078 0.0005 -0.0045 -0.0039 90.00 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) 1 -0.0005 -0.0019 0.0032 0.0003 2 -0.0114 0.0014 0.0004 -0.0032 3 0.0062 -0.0090 0.0152 0.0041 4 -0.0412 -0.0009 0.0014 -0.0135 5 0.0069 -0.0041 -0.0008 0.0007 6 0.0006 -0.0117 0.0014 -0.0032 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0017 -0.0420 -0.0000 0.0437 0.0291 2 -0.1323 -0.0026 -0.0000 0.1349 0.0899 3 -0.0126 -0.3684 -0.0000 0.3810 0.2540 4 -0.9252 -0.0003 -0.0000 0.9256 0.6170 5 -0.0000 -0.0000 -0.0010 0.0010 0.0007 6 -0.0000 -0.0000 0.0005 -0.0005 -0.0004 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1934 eV 238.74 nm f=0.0275 =0.000 28 -> 31 0.31562 29 -> 30 0.62304 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.580459038 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 5.9843 eV 207.18 nm f=0.0895 =0.000 28 -> 30 -0.34213 29 -> 30 -0.11285 29 -> 31 0.60384 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 6.9958 eV 177.23 nm f=0.2562 =0.000 27 -> 30 -0.26236 28 -> 30 -0.11882 28 -> 31 0.56159 29 -> 30 -0.28412 29 -> 31 -0.12086 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 7.0435 eV 176.03 nm f=0.6153 =0.000 27 -> 31 0.11847 28 -> 30 0.59011 28 -> 31 0.14471 29 -> 31 0.31870 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 7.3104 eV 169.60 nm f=0.0004 =0.000 29 -> 32 0.69688 29 -> 33 -0.10153 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 7.6760 eV 161.52 nm f=0.0009 =0.000 25 -> 30 -0.11463 26 -> 30 0.69136 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 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=58813520. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.15D-02 Max=2.70D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.02D-03 Max=8.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-03 Max=9.15D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.21D-04 Max=2.11D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.89D-04 Max=3.17D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-04 Max=2.18D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.08D-05 Max=9.45D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.53D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-05 Max=3.40D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.01D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.12D-06 Max=4.68D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-06 Max=2.31D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.36D-07 Max=6.98D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.16D-07 Max=1.32D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.86D-08 Max=7.73D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.98D-08 Max=3.37D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.77D-09 Max=5.69D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.20D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.04D-10 Max=1.66D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=1.95D-11 Max=2.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17469 -10.24326 -10.23953 -10.18754 -10.18625 Alpha occ. eigenvalues -- -10.18413 -10.17999 -10.17897 -1.06038 -0.84362 Alpha occ. eigenvalues -- -0.75153 -0.73981 -0.69124 -0.60416 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48105 -0.47291 -0.46588 -0.44239 Alpha occ. eigenvalues -- -0.41856 -0.40879 -0.37241 -0.36240 -0.35277 Alpha occ. eigenvalues -- -0.32221 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00403 0.01800 0.09142 0.10821 0.13253 Alpha virt. eigenvalues -- 0.14876 0.15682 0.16641 0.16896 0.17367 Alpha virt. eigenvalues -- 0.19111 0.20214 0.25699 0.30472 0.30850 Alpha virt. eigenvalues -- 0.34388 0.36208 0.46881 0.50517 0.52365 Alpha virt. eigenvalues -- 0.52414 0.55500 0.55568 0.58108 0.59664 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61832 0.61897 0.62393 Alpha virt. eigenvalues -- 0.64113 0.66933 0.68579 0.74533 0.76025 Alpha virt. eigenvalues -- 0.83653 0.84316 0.84737 0.85267 0.85877 Alpha virt. eigenvalues -- 0.87022 0.91321 0.92229 0.93970 0.94964 Alpha virt. eigenvalues -- 0.96949 1.02784 1.04868 1.04964 1.09977 Alpha virt. eigenvalues -- 1.10846 1.17744 1.20832 1.25604 1.29186 Alpha virt. eigenvalues -- 1.32722 1.36879 1.42593 1.44499 1.45901 Alpha virt. eigenvalues -- 1.46139 1.49600 1.51728 1.52868 1.68785 Alpha virt. eigenvalues -- 1.76689 1.82178 1.83218 1.87672 1.89766 Alpha virt. eigenvalues -- 1.96180 1.96994 1.98118 2.01810 2.07083 Alpha virt. eigenvalues -- 2.08886 2.10320 2.14168 2.15452 2.15730 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27468 2.31376 2.35421 Alpha virt. eigenvalues -- 2.37009 2.51776 2.54612 2.59442 2.62632 Alpha virt. eigenvalues -- 2.66523 2.67291 2.73237 2.74638 2.78764 Alpha virt. eigenvalues -- 2.88899 2.98865 3.17227 3.42698 4.05280 Alpha virt. eigenvalues -- 4.09516 4.12021 4.20312 4.30694 4.34485 Alpha virt. eigenvalues -- 4.44008 4.74294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.200663 0.278310 -0.061602 -0.054295 0.003833 0.003059 2 C 0.278310 4.503845 0.477764 0.541572 0.001599 -0.012651 3 C -0.061602 0.477764 5.095491 -0.071536 0.503150 -0.040192 4 C -0.054295 0.541572 -0.071536 4.971577 -0.037764 0.541628 5 C 0.003833 0.001599 0.503150 -0.037764 4.856438 -0.026195 6 C 0.003059 -0.012651 -0.040192 0.541628 -0.026195 4.848879 7 C 0.000191 -0.039315 -0.037169 -0.037864 0.558067 0.541846 8 C 0.249629 -0.042957 -0.006580 0.004219 0.000284 -0.000134 9 H -0.008002 -0.046958 0.353714 0.004671 -0.040798 0.000498 10 H -0.000023 -0.037772 0.007563 0.345315 -0.000001 -0.043548 11 H -0.000051 0.003192 -0.039963 0.000777 0.356617 0.004703 12 H -0.000060 0.004315 0.000507 -0.041321 0.005010 0.358725 13 H 0.000002 0.000617 0.005065 0.004610 -0.043167 -0.043588 14 H -0.035655 -0.004332 0.004695 0.000046 -0.000155 0.000000 15 H -0.035655 -0.004332 0.004694 0.000046 -0.000155 0.000000 16 H -0.033757 0.003219 0.000260 -0.000118 0.000001 0.000003 7 8 9 10 11 12 1 O 0.000191 0.249629 -0.008002 -0.000023 -0.000051 -0.000060 2 C -0.039315 -0.042957 -0.046958 -0.037772 0.003192 0.004315 3 C -0.037169 -0.006580 0.353714 0.007563 -0.039963 0.000507 4 C -0.037864 0.004219 0.004671 0.345315 0.000777 -0.041321 5 C 0.558067 0.000284 -0.040798 -0.000001 0.356617 0.005010 6 C 0.541846 -0.000134 0.000498 -0.043548 0.004703 0.358725 7 C 4.863834 0.000006 0.004498 0.005042 -0.041634 -0.043870 8 C 0.000006 4.892564 0.006247 -0.000213 -0.000008 0.000003 9 H 0.004498 0.006247 0.599697 -0.000162 -0.005875 0.000015 10 H 0.005042 -0.000213 -0.000162 0.594267 0.000015 -0.006502 11 H -0.041634 -0.000008 -0.005875 0.000015 0.599917 -0.000202 12 H -0.043870 0.000003 0.000015 -0.006502 -0.000202 0.599780 13 H 0.360037 -0.000000 -0.000171 -0.000154 -0.005585 -0.005551 14 H -0.000007 0.362405 0.001784 0.000030 0.000003 -0.000000 15 H -0.000007 0.362408 0.001783 0.000030 0.000003 -0.000000 16 H 0.000000 0.386209 -0.000097 -0.000031 -0.000000 -0.000000 13 14 15 16 1 O 0.000002 -0.035655 -0.035655 -0.033757 2 C 0.000617 -0.004332 -0.004332 0.003219 3 C 0.005065 0.004695 0.004694 0.000260 4 C 0.004610 0.000046 0.000046 -0.000118 5 C -0.043167 -0.000155 -0.000155 0.000001 6 C -0.043588 0.000000 0.000000 0.000003 7 C 0.360037 -0.000007 -0.000007 0.000000 8 C -0.000000 0.362405 0.362408 0.386209 9 H -0.000171 0.001784 0.001783 -0.000097 10 H -0.000154 0.000030 0.000030 -0.000031 11 H -0.005585 0.000003 0.000003 -0.000000 12 H -0.005551 -0.000000 -0.000000 -0.000000 13 H 0.603463 0.000000 0.000000 -0.000000 14 H 0.000000 0.602347 -0.050131 -0.032042 15 H 0.000000 -0.050131 0.602348 -0.032043 16 H -0.000000 -0.032042 -0.032043 0.539723 Mulliken charges: 1 1 O -0.506586 2 C 0.373885 3 C -0.195862 4 C -0.171561 5 C -0.136764 6 C -0.133032 7 C -0.133656 8 C -0.214081 9 H 0.129156 10 H 0.136143 11 H 0.128091 12 H 0.129153 13 H 0.124424 14 H 0.151011 15 H 0.151010 16 H 0.168672 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.506586 2 C 0.373885 3 C -0.066706 4 C -0.035419 5 C -0.008674 6 C -0.003880 7 C -0.009232 8 C 0.256612 Electronic spatial extent (au): = 983.5841 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7526 Y= 1.0716 Z= 0.0001 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8166 YY= -43.8026 ZZ= -50.0064 XY= 3.0463 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7253 YY= 0.7393 ZZ= -5.4645 XY= 3.0463 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2038 YYY= -7.6143 ZZZ= -0.0118 XYY= -5.8503 XXY= 3.0178 XXZ= -0.0024 XZZ= 2.0411 YZZ= -2.7039 YYZ= -0.0035 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -814.1861 YYYY= -305.7625 ZZZZ= -56.8950 XXXY= 1.7167 XXXZ= -0.0056 YYYX= -6.8926 YYYZ= 0.0007 ZZZX= -0.0098 ZZZY= 0.0017 XXYY= -200.7458 XXZZ= -170.2294 YYZZ= -69.1002 XXYZ= 0.0005 YYXZ= -0.0037 ZZXY= -1.1127 N-N= 3.451934071579D+02 E-N=-1.496073181522D+03 KE= 3.434764879833D+02 Calling FoFJK, ICntrl= 10005127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012022686 0.004876716 -0.000000814 2 6 0.009819141 -0.007119599 0.000004839 3 6 0.030180220 0.019560335 -0.000000662 4 6 0.027252576 -0.029476744 -0.000001004 5 6 -0.015954687 0.030554427 -0.000001079 6 6 -0.034778835 -0.014564890 -0.000000534 7 6 -0.009808062 -0.004158121 0.000001303 8 6 0.008641634 0.003229272 -0.000000740 9 1 -0.000622218 -0.000125818 -0.000000538 10 1 -0.000265433 0.000716942 -0.000000034 11 1 0.000346300 -0.001123797 -0.000000223 12 1 0.000472041 0.001162133 -0.000000055 13 1 0.000009945 0.000021386 -0.000000322 14 1 -0.001438545 -0.001649403 -0.000857065 15 1 -0.001437823 -0.001648650 0.000857128 16 1 -0.000393569 -0.000254190 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.034778835 RMS 0.011221349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033398805 RMS 0.007992294 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01459 0.02073 0.02087 0.02097 0.02123 Eigenvalues --- 0.02126 0.02129 0.02141 0.02148 0.02157 Eigenvalues --- 0.02177 0.10022 0.10643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23484 0.25000 Eigenvalues --- 0.25000 0.33862 0.33862 0.34624 0.35149 Eigenvalues --- 0.35164 0.35271 0.35318 0.35506 0.41756 Eigenvalues --- 0.41875 0.42827 0.45492 0.45678 0.46365 Eigenvalues --- 0.46949 0.51572 RFO step: Lambda=-1.06591502D-02 EMin= 1.45926182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03025614 RMS(Int)= 0.00032026 Iteration 2 RMS(Cart)= 0.00056548 RMS(Int)= 0.00002666 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58312 -0.00767 0.00000 -0.01456 -0.01456 2.56856 R2 2.67883 0.00354 0.00000 0.00807 0.00807 2.68690 R3 2.64545 0.02217 0.00000 0.04765 0.04767 2.69312 R4 2.65117 0.01984 0.00000 0.04323 0.04324 2.69441 R5 2.64332 0.02749 0.00000 0.05850 0.05852 2.70184 R6 2.04862 -0.00050 0.00000 -0.00137 -0.00137 2.04725 R7 2.62703 0.03340 0.00000 0.06919 0.06917 2.69620 R8 2.05161 -0.00076 0.00000 -0.00210 -0.00210 2.04951 R9 2.63187 0.02602 0.00000 0.05401 0.05401 2.68587 R10 2.05433 -0.00118 0.00000 -0.00325 -0.00325 2.05109 R11 2.64452 0.01894 0.00000 0.04033 0.04031 2.68483 R12 2.05409 -0.00118 0.00000 -0.00327 -0.00327 2.05082 R13 2.05236 -0.00001 0.00000 -0.00002 -0.00002 2.05235 R14 2.07564 -0.00156 0.00000 -0.00448 -0.00448 2.07116 R15 2.07564 -0.00156 0.00000 -0.00448 -0.00448 2.07117 R16 2.06289 -0.00022 0.00000 -0.00063 -0.00063 2.06227 A1 2.06335 0.00784 0.00000 0.03008 0.03008 2.09343 A2 2.17485 -0.00519 0.00000 -0.02079 -0.02080 2.15405 A3 2.01693 -0.00658 0.00000 -0.02610 -0.02612 1.99081 A4 2.09141 0.01177 0.00000 0.04689 0.04692 2.13833 A5 2.08465 -0.00591 0.00000 -0.02450 -0.02446 2.06019 A6 2.11145 0.00335 0.00000 0.01459 0.01457 2.12601 A7 2.08709 0.00255 0.00000 0.00991 0.00989 2.09698 A8 2.09470 -0.00586 0.00000 -0.02352 -0.02353 2.07117 A9 2.06745 0.00294 0.00000 0.01181 0.01182 2.07927 A10 2.12103 0.00292 0.00000 0.01171 0.01171 2.13275 A11 2.11138 -0.00454 0.00000 -0.01951 -0.01950 2.09187 A12 2.07636 0.00228 0.00000 0.00984 0.00984 2.08619 A13 2.09545 0.00225 0.00000 0.00967 0.00967 2.10512 A14 2.10434 -0.00509 0.00000 -0.02113 -0.02117 2.08317 A15 2.08261 0.00297 0.00000 0.01303 0.01305 2.09566 A16 2.09624 0.00212 0.00000 0.00809 0.00811 2.10435 A17 2.07990 0.00962 0.00000 0.04177 0.04174 2.12164 A18 2.10148 -0.00483 0.00000 -0.02102 -0.02101 2.08047 A19 2.10181 -0.00479 0.00000 -0.02075 -0.02074 2.08107 A20 1.94885 -0.00219 0.00000 -0.01355 -0.01362 1.93523 A21 1.94884 -0.00219 0.00000 -0.01354 -0.01361 1.93523 A22 1.84883 0.00045 0.00000 0.00399 0.00398 1.85281 A23 1.90312 0.00146 0.00000 0.00626 0.00613 1.90925 A24 1.90649 0.00129 0.00000 0.00885 0.00884 1.91533 A25 1.90649 0.00129 0.00000 0.00885 0.00884 1.91533 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14152 -0.00000 0.00000 -0.00004 -0.00004 -3.14156 D3 1.06787 -0.00063 0.00000 -0.00572 -0.00563 1.06224 D4 -1.06793 0.00064 0.00000 0.00573 0.00564 -1.06229 D5 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14157 D6 -3.14154 -0.00000 0.00000 -0.00003 -0.00003 -3.14158 D7 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D10 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D12 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D13 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D27 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D29 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.033399 0.000450 NO RMS Force 0.007992 0.000300 NO Maximum Displacement 0.082388 0.001800 NO RMS Displacement 0.030117 0.001200 NO Predicted change in Energy=-5.477094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.866471 -0.590559 0.000133 2 6 0 0.561142 -0.211613 0.000089 3 6 0 0.139017 1.149575 0.000058 4 6 0 -0.360178 -1.299791 0.000096 5 6 0 -1.265362 1.417744 0.000034 6 6 0 -1.757883 -1.013283 0.000071 7 6 0 -2.191555 0.339660 0.000039 8 6 0 2.891554 0.394762 0.000169 9 1 0 0.849176 1.967704 0.000055 10 1 0 0.021647 -2.314911 0.000121 11 1 0 -1.613700 2.445717 0.000009 12 1 0 -2.479213 -1.824113 0.000072 13 1 0 -3.255945 0.555512 0.000016 14 1 0 2.827623 1.024948 0.894609 15 1 0 2.827715 1.024921 -0.894297 16 1 0 3.836892 -0.150473 0.000225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359222 0.000000 3 C 2.451972 1.425139 0.000000 4 C 2.336872 1.425820 2.499718 0.000000 5 C 3.720438 2.447636 1.429754 2.864324 0.000000 6 C 3.648923 2.453682 2.876837 1.426768 2.480418 7 C 4.163278 2.807355 2.467292 2.457995 1.421302 8 C 1.421848 2.408009 2.854155 3.666778 4.280939 9 H 2.753108 2.198269 1.083356 3.484115 2.184886 10 H 2.525226 2.171387 3.466474 1.084555 3.948305 11 H 4.618502 3.433852 2.179909 3.949702 1.085388 12 H 4.517369 3.441499 3.962064 2.182939 3.461658 13 H 5.249059 3.893409 3.446546 3.439130 2.169301 14 H 2.081769 2.732431 2.836257 4.045570 4.207978 15 H 2.081771 2.732452 2.836284 4.045600 4.208018 16 H 2.018969 3.276320 3.919745 4.351589 5.337818 6 7 8 9 10 6 C 0.000000 7 C 1.420749 0.000000 8 C 4.857968 5.083407 0.000000 9 H 3.960182 3.449141 2.577878 0.000000 10 H 2.204759 3.456155 3.946985 4.361834 0.000000 11 H 3.462004 2.183894 4.950124 2.508835 5.033681 12 H 1.085247 2.182810 5.811070 5.045398 2.548565 13 H 2.169172 1.086056 6.149600 4.341233 4.356827 14 H 5.097200 5.144125 1.096013 2.367122 4.452894 15 H 5.097243 5.144170 1.096013 2.367134 4.452918 16 H 5.660914 6.048339 1.091304 3.662393 4.386443 11 12 13 14 15 11 H 0.000000 12 H 4.356668 0.000000 13 H 2.503965 2.503184 0.000000 14 H 4.748078 6.089322 6.166884 0.000000 15 H 4.748117 6.089365 6.166933 1.788906 0.000000 16 H 6.037313 6.534083 7.127885 1.788899 1.788898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 4.8307256 1.5427015 1.1780783 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5436301990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.91D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "03-ac.chk" B after Tr= -0.003954 0.006947 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000571 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766233311 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0107 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. New state 3 was old state 4 New state 4 was old state 3 Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 72 NMult 60 NNew 12 Iteration 7 Dimension 84 NMult 72 NNew 12 Iteration 8 Dimension 94 NMult 84 NNew 10 Iteration 9 Dimension 102 NMult 94 NNew 8 Iteration 10 Dimension 106 NMult 102 NNew 4 Iteration 11 Dimension 108 NMult 106 NNew 2 Iteration 12 Dimension 110 NMult 108 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0827 -0.5098 0.0000 0.2667 0.0321 2 0.6828 0.1252 0.0000 0.4819 0.0682 3 1.9019 -0.3781 0.0000 3.7604 0.6225 4 0.3272 1.1285 -0.0000 1.3805 0.2299 5 0.0000 -0.0000 -0.0510 0.0026 0.0005 6 -0.0000 -0.0001 0.0457 0.0021 0.0004 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0200 0.0967 -0.0000 0.0098 0.0361 2 -0.1459 -0.0287 -0.0000 0.0221 0.0694 3 -0.4713 0.0936 -0.0000 0.2308 0.6198 4 -0.0876 -0.2794 0.0000 0.0857 0.2287 5 -0.0000 0.0000 0.0227 0.0005 0.0013 6 0.0000 0.0000 0.0131 0.0002 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0000 -0.0000 -0.5339 2 0.0000 -0.0000 -0.0391 3 0.0000 -0.0001 -0.3266 4 0.0000 -0.0000 0.7170 5 -0.0822 -0.4031 -0.0000 6 -0.1234 -0.2581 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0236 0.0125 0.0053 -0.0975 0.0000 0.0000 2 -0.1650 0.0253 0.0036 -0.0434 -0.0000 -0.0000 3 0.5952 0.0912 -0.0109 -0.2648 -0.0001 0.0000 4 0.1647 -0.0174 -0.0027 0.3841 -0.0000 -0.0000 5 0.0000 0.0000 0.0000 -0.0000 0.1779 0.0435 6 -0.0000 0.0000 0.0000 -0.0000 0.0310 0.0048 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0001 0.0016 -0.0009 0.0002 90.00 2 -0.0000 -0.0016 -0.0024 -0.0013 90.00 3 0.0088 -0.0053 -0.0146 -0.0037 90.00 4 0.0005 0.0023 0.0012 0.0013 90.00 5 -0.0020 0.0004 0.0012 -0.0002 90.00 6 -0.0072 -0.0001 -0.0055 -0.0043 90.00 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) 1 -0.0003 -0.0021 0.0029 0.0001 2 -0.0063 0.0017 0.0004 -0.0014 3 -0.0030 -0.0180 0.0091 -0.0040 4 -0.0072 0.0035 0.0077 0.0013 5 0.0022 -0.0019 -0.0004 -0.0000 6 -0.0012 -0.0112 0.0006 -0.0039 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0017 -0.0493 -0.0000 0.0510 0.0340 2 -0.0996 -0.0036 -0.0000 0.1032 0.0688 3 -0.8963 -0.0354 -0.0000 0.9317 0.6211 4 -0.0287 -0.3153 -0.0000 0.3439 0.2293 5 -0.0000 -0.0000 -0.0012 0.0012 0.0008 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.9098 eV 252.52 nm f=0.0321 =0.000 28 -> 31 0.29986 29 -> 30 0.63303 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.585800826 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 5.7741 eV 214.72 nm f=0.0682 =0.000 28 -> 30 -0.36378 29 -> 30 -0.10140 29 -> 31 0.59350 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 6.7567 eV 183.50 nm f=0.6225 =0.000 27 -> 31 0.10352 28 -> 30 0.58794 29 -> 31 0.36439 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 6.7988 eV 182.36 nm f=0.2299 =0.000 27 -> 30 -0.28682 28 -> 31 0.58010 29 -> 30 -0.26552 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 7.2324 eV 171.43 nm f=0.0005 =0.000 29 -> 32 0.69196 29 -> 33 -0.13104 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 7.5081 eV 165.13 nm f=0.0004 =0.000 24 -> 30 -0.11821 26 -> 30 0.69362 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 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=58813520. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.25D-02 Max=2.84D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.31D-03 Max=1.29D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-03 Max=9.97D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-03 Max=2.40D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.48D-04 Max=3.91D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.99D-04 Max=2.44D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.92D-05 Max=2.30D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.81D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-05 Max=1.41D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.20D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-06 Max=3.32D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.87D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.30D-07 Max=3.97D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.35D-07 Max=2.13D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.18D-08 Max=3.80D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.41D-09 Max=6.08D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.33D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.90D-10 Max=2.28D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=3.38D-11 Max=3.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003718316 0.000406530 -0.000000370 2 6 -0.002063366 -0.000578636 0.000000985 3 6 0.002960348 0.000262402 0.000000178 4 6 0.003656962 -0.001626864 -0.000000324 5 6 -0.002462146 0.000386968 -0.000000153 6 6 -0.004047701 0.002417559 -0.000000363 7 6 0.005373646 -0.002582359 0.000000030 8 6 0.002015955 0.001819019 -0.000000141 9 1 -0.000029938 -0.001101384 -0.000000113 10 1 0.000250221 0.001221437 0.000000070 11 1 -0.000394964 -0.001124205 0.000000010 12 1 0.000237218 0.001054146 0.000000078 13 1 -0.000447814 0.000301461 0.000000055 14 1 -0.000295387 -0.000224686 -0.000054771 15 1 -0.000295551 -0.000224833 0.000054897 16 1 -0.000739168 -0.000406553 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373646 RMS 0.001590561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385193 RMS 0.001018120 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.34D-03 DEPred=-5.48D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9940D-01 Trust test= 9.75D-01 RLast= 1.66D-01 DXMaxT set to 4.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01459 0.02073 0.02087 0.02097 0.02123 Eigenvalues --- 0.02127 0.02129 0.02141 0.02148 0.02157 Eigenvalues --- 0.02177 0.10179 0.10666 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.21124 0.22000 0.22650 0.24981 Eigenvalues --- 0.25070 0.33855 0.33862 0.34620 0.35096 Eigenvalues --- 0.35158 0.35269 0.35301 0.35495 0.41712 Eigenvalues --- 0.42162 0.42720 0.45366 0.45750 0.46290 Eigenvalues --- 0.50119 0.52959 RFO step: Lambda=-2.43975733D-04 EMin= 1.45926182D-02 Quartic linear search produced a step of 0.02805. Iteration 1 RMS(Cart)= 0.00692021 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56856 -0.00329 -0.00041 -0.00649 -0.00690 2.56166 R2 2.68690 0.00116 0.00023 0.00275 0.00297 2.68988 R3 2.69312 -0.00180 0.00134 -0.00410 -0.00276 2.69036 R4 2.69441 -0.00189 0.00121 -0.00430 -0.00309 2.69132 R5 2.70184 0.00034 0.00164 0.00043 0.00207 2.70392 R6 2.04725 -0.00085 -0.00004 -0.00246 -0.00250 2.04475 R7 2.69620 0.00146 0.00194 0.00283 0.00477 2.70097 R8 2.04951 -0.00105 -0.00006 -0.00306 -0.00312 2.04640 R9 2.68587 -0.00197 0.00151 -0.00481 -0.00330 2.68257 R10 2.05109 -0.00094 -0.00009 -0.00273 -0.00282 2.04827 R11 2.68483 -0.00339 0.00113 -0.00801 -0.00688 2.67795 R12 2.05082 -0.00095 -0.00009 -0.00275 -0.00284 2.04798 R13 2.05235 0.00050 -0.00000 0.00145 0.00145 2.05380 R14 2.07116 -0.00016 -0.00013 -0.00045 -0.00058 2.07059 R15 2.07117 -0.00016 -0.00013 -0.00045 -0.00058 2.07059 R16 2.06227 -0.00044 -0.00002 -0.00129 -0.00131 2.06095 A1 2.09343 0.00014 0.00084 0.00042 0.00127 2.09470 A2 2.15405 -0.00175 -0.00058 -0.00759 -0.00817 2.14587 A3 1.99081 -0.00067 -0.00073 -0.00314 -0.00387 1.98693 A4 2.13833 0.00243 0.00132 0.01073 0.01205 2.15038 A5 2.06019 -0.00145 -0.00069 -0.00608 -0.00676 2.05342 A6 2.12601 0.00001 0.00041 -0.00156 -0.00115 2.12486 A7 2.09698 0.00144 0.00028 0.00764 0.00791 2.10490 A8 2.07117 -0.00155 -0.00066 -0.00637 -0.00703 2.06414 A9 2.07927 0.00010 0.00033 -0.00119 -0.00085 2.07842 A10 2.13275 0.00146 0.00033 0.00755 0.00788 2.14063 A11 2.09187 -0.00083 -0.00055 -0.00411 -0.00465 2.08722 A12 2.08619 0.00117 0.00028 0.00689 0.00717 2.09336 A13 2.10512 -0.00034 0.00027 -0.00278 -0.00251 2.10260 A14 2.08317 -0.00089 -0.00059 -0.00415 -0.00474 2.07843 A15 2.09566 0.00098 0.00037 0.00550 0.00587 2.10154 A16 2.10435 -0.00009 0.00023 -0.00136 -0.00113 2.10322 A17 2.12164 0.00230 0.00117 0.00997 0.01114 2.13278 A18 2.08047 -0.00136 -0.00059 -0.00634 -0.00693 2.07355 A19 2.08107 -0.00094 -0.00058 -0.00363 -0.00421 2.07686 A20 1.93523 -0.00026 -0.00038 -0.00153 -0.00192 1.93331 A21 1.93523 -0.00026 -0.00038 -0.00154 -0.00193 1.93331 A22 1.85281 -0.00094 0.00011 -0.00618 -0.00608 1.84674 A23 1.90925 0.00035 0.00017 0.00246 0.00262 1.91187 A24 1.91533 0.00054 0.00025 0.00335 0.00359 1.91892 A25 1.91533 0.00054 0.00025 0.00335 0.00359 1.91892 D1 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D2 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 D3 1.06224 0.00005 -0.00016 0.00052 0.00036 1.06260 D4 -1.06229 -0.00005 0.00016 -0.00051 -0.00035 -1.06264 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D6 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 D7 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D12 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D17 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D23 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.020443 0.001800 NO RMS Displacement 0.006922 0.001200 NO Predicted change in Energy=-1.244090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.859109 -0.588223 0.000142 2 6 0 0.556751 -0.212137 0.000107 3 6 0 0.144259 1.150474 0.000072 4 6 0 -0.357751 -1.303920 0.000102 5 6 0 -1.261199 1.418841 0.000035 6 6 0 -1.757429 -1.014470 0.000067 7 6 0 -2.181230 0.337784 0.000034 8 6 0 2.885181 0.398341 0.000164 9 1 0 0.859993 1.961970 0.000068 10 1 0 0.029712 -2.315135 0.000129 11 1 0 -1.616412 2.442881 0.000007 12 1 0 -2.483903 -1.818671 0.000062 13 1 0 -3.245880 0.556208 0.000004 14 1 0 2.819730 1.027014 0.895183 15 1 0 2.819800 1.026982 -0.894884 16 1 0 3.826670 -0.152139 0.000209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.355573 0.000000 3 C 2.442084 1.423677 0.000000 4 C 2.329526 1.424186 2.505207 0.000000 5 C 3.710072 2.442342 1.430851 2.868736 0.000000 6 C 3.641570 2.449320 2.881562 1.429293 2.483395 7 C 4.145097 2.792661 2.463406 2.453624 1.419557 8 C 1.423422 2.407128 2.842244 3.662554 4.270116 9 H 2.738926 2.195152 1.082035 3.485533 2.189622 10 H 2.515735 2.168035 3.467502 1.082906 3.950827 11 H 4.611598 3.430999 2.184097 3.952562 1.083897 12 H 4.513951 3.438973 3.965232 2.187576 3.460707 13 H 5.231696 3.879479 3.441831 3.435312 2.164046 14 H 2.081558 2.730884 2.823935 4.041140 4.196284 15 H 2.081558 2.730899 2.823953 4.041155 4.196306 16 H 2.015308 3.270469 3.906014 4.340044 5.324884 6 7 8 9 10 6 C 0.000000 7 C 1.417110 0.000000 8 C 4.852819 5.066773 0.000000 9 H 3.963596 3.447756 2.558578 0.000000 10 H 2.210340 3.453440 3.939119 4.356948 0.000000 11 H 3.460226 2.179553 4.944136 2.522669 5.034724 12 H 1.083746 2.177593 5.808804 5.047266 2.562174 13 H 2.163913 1.086825 6.133093 4.339857 4.355929 14 H 5.091098 5.126981 1.095707 2.348604 4.444692 15 H 5.091118 5.127004 1.095707 2.348613 4.444703 16 H 5.650290 6.027843 1.090610 3.642887 4.369834 11 12 13 14 15 11 H 0.000000 12 H 4.348951 0.000000 13 H 2.492930 2.494126 0.000000 14 H 4.741875 6.085038 6.149360 0.000000 15 H 4.741896 6.085058 6.149384 1.790067 0.000000 16 H 6.030031 6.526918 7.107934 1.790337 1.790336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 4.8234339 1.5513169 1.1826696 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9701574679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.91D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "03-ac.chk" B after Tr= 0.000262 0.000160 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000062 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.765816946 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 72 NMult 60 NNew 12 Iteration 7 Dimension 82 NMult 72 NNew 10 Iteration 8 Dimension 90 NMult 82 NNew 8 Iteration 9 Dimension 94 NMult 90 NNew 4 Iteration 10 Dimension 96 NMult 94 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0850 -0.5245 0.0000 0.2824 0.0339 2 0.6454 0.1325 0.0000 0.4341 0.0615 3 1.9259 -0.2966 0.0001 3.7972 0.6277 4 0.1915 1.1328 -0.0000 1.3198 0.2204 5 0.0000 -0.0000 -0.0544 0.0030 0.0005 6 -0.0000 -0.0000 0.0437 0.0019 0.0004 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0204 0.0994 -0.0000 0.0103 0.0382 2 -0.1383 -0.0302 -0.0000 0.0200 0.0629 3 -0.4771 0.0734 -0.0000 0.2330 0.6264 4 -0.0539 -0.2811 0.0000 0.0819 0.2181 5 -0.0000 0.0000 0.0234 0.0005 0.0014 6 0.0000 0.0000 0.0134 0.0002 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0000 -0.0000 -0.5440 2 0.0000 -0.0000 -0.0406 3 -0.0000 -0.0001 -0.2719 4 0.0000 -0.0000 0.7323 5 -0.0796 -0.4064 -0.0000 6 -0.1327 -0.2710 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0225 0.0120 0.0055 -0.1003 0.0000 0.0000 2 -0.1775 0.0261 0.0040 -0.0392 -0.0000 -0.0000 3 0.6023 0.0891 -0.0109 -0.2364 -0.0001 0.0000 4 0.1198 -0.0202 -0.0021 0.3886 -0.0000 -0.0000 5 -0.0000 0.0000 0.0000 -0.0000 0.1816 0.0457 6 -0.0000 0.0000 0.0000 -0.0000 0.0317 0.0041 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0003 0.0015 -0.0007 0.0002 90.00 2 0.0002 -0.0008 -0.0011 -0.0006 90.00 3 0.0073 -0.0009 -0.0106 -0.0014 90.00 4 0.0018 0.0029 0.0009 0.0018 90.00 5 -0.0015 0.0000 -0.0000 -0.0005 90.00 6 -0.0049 -0.0006 -0.0041 -0.0032 90.00 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) 1 -0.0002 -0.0018 0.0025 0.0002 2 -0.0045 0.0021 0.0004 -0.0006 3 0.0032 -0.0172 0.0097 -0.0014 4 -0.0034 0.0012 0.0076 0.0018 5 0.0005 -0.0017 -0.0002 -0.0004 6 -0.0017 -0.0074 0.0004 -0.0029 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0017 -0.0521 -0.0000 0.0539 0.0359 2 -0.0893 -0.0040 -0.0000 0.0933 0.0622 3 -0.9188 -0.0218 -0.0000 0.9406 0.6271 4 -0.0103 -0.3185 -0.0000 0.3288 0.2192 5 -0.0000 -0.0000 -0.0013 0.0013 0.0009 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.8945 eV 253.31 nm f=0.0339 =0.000 28 -> 31 0.29348 29 -> 30 0.63654 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.585947220 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 5.7829 eV 214.40 nm f=0.0615 =0.000 28 -> 30 -0.37242 29 -> 31 0.58866 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 6.7473 eV 183.75 nm f=0.6277 =0.000 28 -> 30 0.58680 29 -> 31 0.37188 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 6.8146 eV 181.94 nm f=0.2204 =0.000 27 -> 30 -0.29608 28 -> 31 0.58074 29 -> 30 -0.25984 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 7.2338 eV 171.40 nm f=0.0005 =0.000 29 -> 32 0.69123 29 -> 33 -0.13466 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 7.4944 eV 165.43 nm f=0.0004 =0.000 24 -> 30 -0.11800 26 -> 30 0.69448 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 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=58813520. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.28D-02 Max=2.92D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.45D-03 Max=1.34D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.82D-03 Max=9.91D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-03 Max=2.33D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.56D-04 Max=4.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.09D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-04 Max=2.63D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.29D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.22D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.42D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.57D-07 Max=8.23D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.67D-07 Max=4.20D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.30D-07 Max=2.26D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.10D-08 Max=4.87D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.22D-09 Max=8.57D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.36D-09 Max=1.95D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.96D-10 Max=2.36D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=3.60D-11 Max=3.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000231576 -0.000143464 0.000000177 2 6 -0.001397092 0.000095277 -0.000000514 3 6 -0.000156478 -0.000075492 0.000000250 4 6 0.000197889 -0.000024726 0.000000115 5 6 -0.000196904 -0.000246090 -0.000000010 6 6 -0.000570178 0.000955777 -0.000000116 7 6 0.001656324 -0.000784160 -0.000000089 8 6 0.001219643 0.000464711 -0.000000111 9 1 0.000037313 -0.000273647 -0.000000004 10 1 0.000277585 0.000145610 0.000000078 11 1 -0.000303042 -0.000095359 0.000000025 12 1 -0.000129350 0.000094447 0.000000051 13 1 -0.000231429 0.000140295 0.000000052 14 1 -0.000061948 -0.000132003 -0.000067371 15 1 -0.000062050 -0.000132007 0.000067448 16 1 -0.000048708 0.000010831 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656324 RMS 0.000431406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386517 RMS 0.000323891 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-04 DEPred=-1.24D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.3988D-01 9.7236D-02 Trust test= 1.18D+00 RLast= 3.24D-02 DXMaxT set to 4.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01459 0.02073 0.02086 0.02097 0.02123 Eigenvalues --- 0.02127 0.02129 0.02141 0.02148 0.02157 Eigenvalues --- 0.02177 0.10202 0.10707 0.13208 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16121 0.18858 0.22000 0.22549 0.24970 Eigenvalues --- 0.27163 0.33823 0.33862 0.34624 0.35151 Eigenvalues --- 0.35162 0.35250 0.35466 0.35512 0.41324 Eigenvalues --- 0.42120 0.42265 0.45472 0.45586 0.46310 Eigenvalues --- 0.50379 0.55582 RFO step: Lambda=-2.44779892D-05 EMin= 1.45926181D-02 Quartic linear search produced a step of 0.19919. Iteration 1 RMS(Cart)= 0.00497511 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 0.00076 -0.00137 0.00239 0.00102 2.56268 R2 2.68988 0.00090 0.00059 0.00226 0.00285 2.69273 R3 2.69036 -0.00037 -0.00055 -0.00028 -0.00083 2.68953 R4 2.69132 -0.00043 -0.00061 -0.00044 -0.00105 2.69027 R5 2.70392 -0.00025 0.00041 -0.00048 -0.00006 2.70385 R6 2.04475 -0.00018 -0.00050 -0.00036 -0.00085 2.04390 R7 2.70097 0.00004 0.00095 0.00006 0.00101 2.70198 R8 2.04640 -0.00004 -0.00062 0.00019 -0.00043 2.04596 R9 2.68257 -0.00075 -0.00066 -0.00130 -0.00195 2.68062 R10 2.04827 0.00001 -0.00056 0.00030 -0.00026 2.04801 R11 2.67795 -0.00115 -0.00137 -0.00209 -0.00346 2.67449 R12 2.04798 0.00002 -0.00057 0.00033 -0.00023 2.04775 R13 2.05380 0.00025 0.00029 0.00071 0.00100 2.05480 R14 2.07059 -0.00013 -0.00012 -0.00042 -0.00053 2.07005 R15 2.07059 -0.00013 -0.00012 -0.00042 -0.00053 2.07005 R16 2.06095 -0.00005 -0.00026 -0.00003 -0.00029 2.06066 A1 2.09470 0.00139 0.00025 0.00669 0.00694 2.10164 A2 2.14587 0.00021 -0.00163 0.00155 -0.00008 2.14579 A3 1.98693 -0.00042 -0.00077 -0.00196 -0.00273 1.98420 A4 2.15038 0.00021 0.00240 0.00041 0.00281 2.15319 A5 2.05342 -0.00019 -0.00135 -0.00027 -0.00161 2.05181 A6 2.12486 -0.00012 -0.00023 -0.00096 -0.00119 2.12367 A7 2.10490 0.00031 0.00158 0.00123 0.00280 2.10770 A8 2.06414 -0.00020 -0.00140 -0.00028 -0.00168 2.06246 A9 2.07842 -0.00022 -0.00017 -0.00178 -0.00194 2.07647 A10 2.14063 0.00042 0.00157 0.00206 0.00363 2.14426 A11 2.08722 -0.00020 -0.00093 -0.00089 -0.00182 2.08540 A12 2.09336 0.00042 0.00143 0.00236 0.00379 2.09715 A13 2.10260 -0.00023 -0.00050 -0.00147 -0.00197 2.10063 A14 2.07843 -0.00021 -0.00094 -0.00091 -0.00186 2.07657 A15 2.10154 0.00027 0.00117 0.00132 0.00249 2.10402 A16 2.10322 -0.00006 -0.00022 -0.00040 -0.00063 2.10260 A17 2.13278 0.00058 0.00222 0.00194 0.00416 2.13694 A18 2.07355 -0.00038 -0.00138 -0.00152 -0.00290 2.07065 A19 2.07686 -0.00020 -0.00084 -0.00042 -0.00126 2.07560 A20 1.93331 -0.00012 -0.00038 -0.00081 -0.00120 1.93211 A21 1.93331 -0.00012 -0.00038 -0.00081 -0.00120 1.93211 A22 1.84674 0.00002 -0.00121 0.00089 -0.00032 1.84641 A23 1.91187 0.00011 0.00052 0.00048 0.00100 1.91288 A24 1.91892 0.00005 0.00072 0.00013 0.00084 1.91976 A25 1.91892 0.00005 0.00072 0.00013 0.00085 1.91976 D1 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D2 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D3 1.06260 -0.00001 0.00007 -0.00025 -0.00018 1.06242 D4 -1.06264 0.00001 -0.00007 0.00025 0.00018 -1.06245 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D6 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D7 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 D9 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 D13 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D14 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D17 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D22 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D23 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.018060 0.001800 NO RMS Displacement 0.004975 0.001200 NO Predicted change in Energy=-1.649388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.856378 -0.584225 0.000143 2 6 0 0.553408 -0.208321 0.000106 3 6 0 0.140808 1.153796 0.000073 4 6 0 -0.357472 -1.302404 0.000103 5 6 0 -1.265095 1.419645 0.000035 6 6 0 -1.758047 -1.014675 0.000065 7 6 0 -2.180554 0.336066 0.000031 8 6 0 2.890119 0.396494 0.000163 9 1 0 0.857067 1.964226 0.000071 10 1 0 0.034891 -2.311483 0.000132 11 1 0 -1.625969 2.441559 0.000008 12 1 0 -2.485386 -1.817927 0.000062 13 1 0 -3.245877 0.553842 0.000001 14 1 0 2.827736 1.024865 0.895270 15 1 0 2.827800 1.024833 -0.894970 16 1 0 3.827593 -0.160492 0.000206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356110 0.000000 3 C 2.442110 1.423236 0.000000 4 C 2.327426 1.423630 2.506232 0.000000 5 C 3.709325 2.440743 1.430817 2.869378 0.000000 6 C 3.639967 2.448067 2.882345 1.429825 2.483730 7 C 4.140502 2.787635 2.461179 2.451166 1.418524 8 C 1.424931 2.413714 2.851705 3.665119 4.279327 9 H 2.737376 2.193666 1.081584 3.485108 2.190922 10 H 2.510226 2.166137 3.466897 1.082677 3.951111 11 H 4.613254 3.430969 2.186283 3.953017 1.083761 12 H 4.513639 3.438765 3.965858 2.189471 3.459911 13 H 5.227638 3.874979 3.439415 3.433443 2.161738 14 H 2.081815 2.737632 2.835063 4.045126 4.208154 15 H 2.081815 2.737643 2.835077 4.045138 4.208171 16 H 2.016243 3.274534 3.914044 4.338056 5.332195 6 7 8 9 10 6 C 0.000000 7 C 1.415278 0.000000 8 C 4.857658 5.071033 0.000000 9 H 3.963921 3.446455 2.567311 0.000000 10 H 2.212767 3.452204 3.935157 4.354040 0.000000 11 H 3.458756 2.177307 4.957554 2.528500 5.034865 12 H 1.083622 2.175456 5.813752 5.047442 2.568150 13 H 2.161916 1.087354 6.138013 4.338586 4.355861 14 H 5.098089 5.134089 1.095426 2.359516 4.442124 15 H 5.098105 5.134106 1.095426 2.359523 4.442134 16 H 5.650575 6.028632 1.090455 3.652185 4.360200 11 12 13 14 15 11 H 0.000000 12 H 4.345321 0.000000 13 H 2.487484 2.490709 0.000000 14 H 4.758571 6.091972 6.157283 0.000000 15 H 4.758588 6.091988 6.157301 1.790240 0.000000 16 H 6.042517 6.526929 7.109448 1.790509 1.790509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 4.8271641 1.5495129 1.1818463 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9373461219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.90D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "03-ac.chk" B after Tr= -0.001483 0.001788 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000128 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.765704128 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 72 NMult 60 NNew 12 Iteration 7 Dimension 80 NMult 72 NNew 8 Iteration 8 Dimension 86 NMult 80 NNew 6 Iteration 9 Dimension 88 NMult 86 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0837 -0.5282 0.0000 0.2861 0.0343 2 0.6392 0.1340 0.0000 0.4265 0.0605 3 1.9288 -0.2826 0.0001 3.8002 0.6280 4 0.1686 1.1271 -0.0000 1.2987 0.2170 5 0.0000 -0.0000 -0.0534 0.0028 0.0005 6 -0.0000 -0.0000 0.0425 0.0018 0.0003 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0202 0.1001 -0.0000 0.0104 0.0387 2 -0.1371 -0.0305 -0.0000 0.0197 0.0619 3 -0.4778 0.0700 -0.0000 0.2331 0.6270 4 -0.0482 -0.2799 0.0000 0.0806 0.2145 5 -0.0000 0.0000 0.0233 0.0005 0.0014 6 0.0000 0.0000 0.0136 0.0002 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0000 -0.0000 -0.5477 2 0.0000 -0.0000 -0.0407 3 -0.0000 -0.0001 -0.2615 4 0.0000 -0.0000 0.7366 5 -0.0796 -0.4068 -0.0000 6 -0.1336 -0.2755 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0226 0.0127 0.0055 -0.1017 0.0000 0.0000 2 -0.1840 0.0272 0.0042 -0.0379 -0.0000 -0.0000 3 0.6016 0.0900 -0.0108 -0.2325 -0.0001 0.0000 4 0.1137 -0.0221 -0.0020 0.3867 -0.0000 -0.0000 5 -0.0000 0.0000 0.0000 -0.0000 0.1821 0.0449 6 -0.0000 0.0000 0.0000 -0.0000 0.0318 0.0042 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0004 0.0015 -0.0008 0.0001 90.00 2 0.0002 -0.0006 -0.0009 -0.0004 90.00 3 0.0071 -0.0003 -0.0100 -0.0011 90.00 4 0.0019 0.0028 0.0005 0.0017 90.00 5 -0.0016 0.0000 -0.0003 -0.0006 90.00 6 -0.0039 -0.0004 -0.0033 -0.0025 90.00 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) 1 -0.0002 -0.0019 0.0024 0.0001 2 -0.0041 0.0023 0.0004 -0.0005 3 0.0039 -0.0168 0.0097 -0.0011 4 -0.0031 0.0005 0.0075 0.0017 5 0.0002 -0.0020 -0.0001 -0.0006 6 -0.0013 -0.0060 0.0004 -0.0023 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0017 -0.0529 -0.0000 0.0546 0.0364 2 -0.0876 -0.0041 -0.0000 0.0917 0.0611 3 -0.9215 -0.0198 -0.0000 0.9413 0.6275 4 -0.0081 -0.3154 -0.0000 0.3235 0.2157 5 -0.0000 -0.0000 -0.0012 0.0012 0.0008 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.8911 eV 253.49 nm f=0.0343 =0.000 28 -> 31 0.29148 29 -> 30 0.63764 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.585959755 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 5.7862 eV 214.28 nm f=0.0605 =0.000 28 -> 30 -0.37380 29 -> 31 0.58796 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 6.7453 eV 183.81 nm f=0.6280 =0.000 28 -> 30 0.58627 29 -> 31 0.37292 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 6.8191 eV 181.82 nm f=0.2170 =0.000 27 -> 30 -0.30001 28 -> 31 0.57996 29 -> 30 -0.25725 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 7.2307 eV 171.47 nm f=0.0005 =0.000 29 -> 32 0.69053 29 -> 33 -0.13805 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 7.4843 eV 165.66 nm f=0.0003 =0.000 24 -> 30 -0.11723 26 -> 30 0.69469 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 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=58813520. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-02 Max=2.91D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.51D-03 Max=1.37D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.86D-03 Max=9.89D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.61D-04 Max=4.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.13D-04 Max=2.62D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-04 Max=2.72D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.44D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.43D-06 Max=4.99D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.03D-06 Max=2.45D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.51D-07 Max=7.61D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.68D-07 Max=4.44D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.06D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.13D-09 Max=8.70D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.34D-09 Max=2.10D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.93D-10 Max=2.29D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=3.62D-11 Max=3.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000424699 -0.000257216 0.000000164 2 6 -0.000173777 0.000310494 -0.000000130 3 6 -0.000191581 -0.000181471 0.000000051 4 6 -0.000310102 0.000052164 -0.000000006 5 6 0.000291717 -0.000077422 -0.000000018 6 6 0.000281212 -0.000012590 -0.000000068 7 6 -0.000170212 0.000032801 0.000000105 8 6 -0.000295833 0.000102828 -0.000000113 9 1 0.000244943 0.000075873 -0.000000016 10 1 0.000076609 -0.000071963 0.000000028 11 1 -0.000033512 0.000060664 -0.000000001 12 1 -0.000032116 -0.000074528 -0.000000002 13 1 -0.000005426 0.000013800 -0.000000021 14 1 -0.000032752 0.000038901 0.000026471 15 1 -0.000032761 0.000038938 -0.000026440 16 1 -0.000041107 -0.000051273 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424699 RMS 0.000139898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939374 RMS 0.000143405 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-05 DEPred=-1.65D-05 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 8.3988D-01 4.1355D-02 Trust test= 7.60D-01 RLast= 1.38D-02 DXMaxT set to 4.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01459 0.02073 0.02086 0.02097 0.02123 Eigenvalues --- 0.02127 0.02129 0.02141 0.02148 0.02157 Eigenvalues --- 0.02177 0.10182 0.10713 0.11671 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16050 Eigenvalues --- 0.16137 0.19352 0.22001 0.22583 0.24966 Eigenvalues --- 0.32229 0.33862 0.34025 0.34617 0.35154 Eigenvalues --- 0.35182 0.35255 0.35491 0.36001 0.41953 Eigenvalues --- 0.42170 0.43636 0.45252 0.45950 0.46488 Eigenvalues --- 0.48483 0.56458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.96735451D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92037 0.07963 Iteration 1 RMS(Cart)= 0.00233962 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56268 0.00006 -0.00008 0.00038 0.00030 2.56298 R2 2.69273 -0.00020 -0.00023 -0.00002 -0.00025 2.69248 R3 2.68953 -0.00024 0.00007 -0.00050 -0.00043 2.68910 R4 2.69027 0.00003 0.00008 -0.00003 0.00006 2.69033 R5 2.70385 -0.00016 0.00001 -0.00033 -0.00032 2.70353 R6 2.04390 0.00022 0.00007 0.00044 0.00051 2.04440 R7 2.70198 -0.00017 -0.00008 -0.00022 -0.00030 2.70168 R8 2.04596 0.00010 0.00003 0.00022 0.00026 2.04622 R9 2.68062 0.00012 0.00016 0.00003 0.00018 2.68081 R10 2.04801 0.00007 0.00002 0.00018 0.00020 2.04821 R11 2.67449 0.00013 0.00028 -0.00010 0.00017 2.67466 R12 2.04775 0.00008 0.00002 0.00021 0.00022 2.04797 R13 2.05480 0.00001 -0.00008 0.00014 0.00006 2.05486 R14 2.07005 0.00005 0.00004 0.00004 0.00009 2.07014 R15 2.07005 0.00005 0.00004 0.00004 0.00009 2.07014 R16 2.06066 -0.00001 0.00002 -0.00004 -0.00002 2.06065 A1 2.10164 -0.00094 -0.00055 -0.00209 -0.00264 2.09899 A2 2.14579 -0.00038 0.00001 -0.00109 -0.00108 2.14471 A3 1.98420 0.00026 0.00022 0.00056 0.00078 1.98498 A4 2.15319 0.00012 -0.00022 0.00053 0.00030 2.15349 A5 2.05181 -0.00001 0.00013 -0.00019 -0.00006 2.05175 A6 2.12367 -0.00013 0.00009 -0.00081 -0.00072 2.12296 A7 2.10770 0.00014 -0.00022 0.00100 0.00078 2.10848 A8 2.06246 -0.00005 0.00013 -0.00033 -0.00019 2.06226 A9 2.07647 -0.00002 0.00015 -0.00040 -0.00025 2.07622 A10 2.14426 0.00007 -0.00029 0.00073 0.00044 2.14470 A11 2.08540 0.00001 0.00014 -0.00014 0.00001 2.08541 A12 2.09715 0.00001 -0.00030 0.00046 0.00016 2.09731 A13 2.10063 -0.00002 0.00016 -0.00032 -0.00017 2.10047 A14 2.07657 0.00000 0.00015 -0.00011 0.00003 2.07660 A15 2.10402 -0.00003 -0.00020 0.00008 -0.00012 2.10390 A16 2.10260 0.00003 0.00005 0.00004 0.00009 2.10269 A17 2.13694 -0.00007 -0.00033 0.00024 -0.00009 2.13685 A18 2.07065 0.00002 0.00023 -0.00028 -0.00005 2.07060 A19 2.07560 0.00005 0.00010 0.00004 0.00014 2.07573 A20 1.93211 -0.00001 0.00010 -0.00021 -0.00011 1.93200 A21 1.93211 -0.00001 0.00010 -0.00021 -0.00011 1.93200 A22 1.84641 -0.00008 0.00003 -0.00031 -0.00029 1.84613 A23 1.91288 -0.00001 -0.00008 0.00002 -0.00006 1.91281 A24 1.91976 0.00005 -0.00007 0.00035 0.00029 1.92005 A25 1.91976 0.00005 -0.00007 0.00035 0.00029 1.92005 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D2 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D3 1.06242 -0.00001 0.00001 -0.00013 -0.00011 1.06231 D4 -1.06245 0.00001 -0.00001 0.00013 0.00012 -1.06234 D5 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D11 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.007932 0.001800 NO RMS Displacement 0.002340 0.001200 NO Predicted change in Energy=-1.983698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.856956 -0.585705 0.000144 2 6 0 0.553774 -0.209958 0.000106 3 6 0 0.142506 1.152323 0.000073 4 6 0 -0.357811 -1.303492 0.000103 5 6 0 -1.262996 1.419363 0.000035 6 6 0 -1.757996 -1.014647 0.000065 7 6 0 -2.179468 0.336513 0.000031 8 6 0 2.887851 0.397810 0.000163 9 1 0 0.860277 1.961772 0.000071 10 1 0 0.034220 -2.312847 0.000133 11 1 0 -1.623179 2.441634 0.000008 12 1 0 -2.485974 -1.817480 0.000061 13 1 0 -3.244619 0.555278 0.000001 14 1 0 2.823540 1.026041 0.895287 15 1 0 2.823603 1.026010 -0.894988 16 1 0 3.826715 -0.156814 0.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356270 0.000000 3 C 2.441328 1.423008 0.000000 4 C 2.328177 1.423659 2.506262 0.000000 5 C 3.708693 2.440357 1.430646 2.869373 0.000000 6 C 3.640311 2.447816 2.882303 1.429667 2.483834 7 C 4.140435 2.787336 2.461120 2.451133 1.418621 8 C 1.424798 2.411908 2.847140 3.664526 4.274705 9 H 2.735510 2.193253 1.081852 3.485067 2.191460 10 H 2.511053 2.166121 3.466862 1.082814 3.951223 11 H 4.612605 3.430753 2.186314 3.953116 1.083868 12 H 4.514234 3.438633 3.965935 2.189352 3.460178 13 H 5.227610 3.874710 3.439343 3.433466 2.161821 14 H 2.081656 2.735120 2.829363 4.043399 4.201899 15 H 2.081656 2.735130 2.829376 4.043410 4.201915 16 H 2.015912 3.273373 3.909889 4.338794 5.328180 6 7 8 9 10 6 C 0.000000 7 C 1.415370 0.000000 8 C 4.855814 5.067690 0.000000 9 H 3.964142 3.446958 2.560671 0.000000 10 H 2.212998 3.452466 3.935845 4.353705 0.000000 11 H 3.458909 2.177382 4.952435 2.529392 5.035083 12 H 1.083741 2.175691 5.812531 5.047787 2.568417 13 H 2.162109 1.087384 6.134491 4.339170 4.356252 14 H 5.094733 5.129037 1.095471 2.351895 4.441822 15 H 5.094747 5.129053 1.095471 2.351900 4.441831 16 H 5.650210 6.026409 1.090446 3.645293 4.362511 11 12 13 14 15 11 H 0.000000 12 H 4.345627 0.000000 13 H 2.487449 2.491089 0.000000 14 H 4.751709 6.089169 6.151886 0.000000 15 H 4.751724 6.089184 6.151903 1.790275 0.000000 16 H 6.037655 6.527470 7.107098 1.790720 1.790719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 4.8253668 1.5509510 1.1825751 Standard basis: 6-31G(d) (6D, 7F) 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9873018556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "03-ac.chk" B after Tr= 0.000562 -0.000756 0.000000 Rot= 1.000000 0.000000 0.000000 0.000050 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.765743034 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 68 NMult 60 NNew 8 Iteration 7 Dimension 72 NMult 68 NNew 4 Iteration 8 Dimension 74 NMult 72 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0847 -0.5282 0.0000 0.2861 0.0343 2 0.6390 0.1345 0.0000 0.4264 0.0605 3 1.9276 -0.2852 0.0001 3.7971 0.6276 4 0.1716 1.1262 -0.0000 1.2977 0.2168 5 0.0000 -0.0000 -0.0535 0.0029 0.0005 6 -0.0000 -0.0000 0.0428 0.0018 0.0003 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0204 0.1001 -0.0000 0.0104 0.0387 2 -0.1371 -0.0306 -0.0000 0.0197 0.0618 3 -0.4775 0.0706 -0.0000 0.2330 0.6266 4 -0.0489 -0.2797 0.0000 0.0806 0.2145 5 -0.0000 0.0000 0.0233 0.0005 0.0014 6 0.0000 0.0000 0.0135 0.0002 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0000 -0.0000 -0.5470 2 0.0000 -0.0000 -0.0411 3 -0.0000 -0.0001 -0.2635 4 0.0000 -0.0000 0.7348 5 -0.0800 -0.4066 -0.0000 6 -0.1338 -0.2744 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0223 0.0124 0.0055 -0.1014 0.0000 0.0000 2 -0.1824 0.0269 0.0042 -0.0379 -0.0000 -0.0000 3 0.6016 0.0897 -0.0108 -0.2329 -0.0001 0.0000 4 0.1141 -0.0210 -0.0021 0.3859 -0.0000 -0.0000 5 -0.0000 0.0000 0.0000 -0.0000 0.1818 0.0449 6 -0.0000 0.0000 0.0000 -0.0000 0.0320 0.0042 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0004 0.0015 -0.0008 0.0001 90.00 2 0.0002 -0.0005 -0.0009 -0.0004 90.00 3 0.0071 -0.0004 -0.0098 -0.0010 90.00 4 0.0017 0.0027 0.0004 0.0016 90.00 5 -0.0018 0.0000 -0.0004 -0.0007 90.00 6 -0.0036 -0.0004 -0.0029 -0.0023 90.00 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) 1 -0.0002 -0.0019 0.0024 0.0001 2 -0.0040 0.0023 0.0004 -0.0004 3 0.0042 -0.0170 0.0098 -0.0010 4 -0.0031 0.0004 0.0073 0.0015 5 0.0003 -0.0022 -0.0001 -0.0007 6 -0.0011 -0.0053 0.0003 -0.0020 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0017 -0.0529 -0.0000 0.0546 0.0364 2 -0.0876 -0.0041 -0.0000 0.0917 0.0611 3 -0.9205 -0.0201 -0.0000 0.9407 0.6271 4 -0.0084 -0.3150 -0.0000 0.3234 0.2156 5 -0.0000 -0.0000 -0.0012 0.0012 0.0008 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.8921 eV 253.44 nm f=0.0343 =0.000 28 -> 31 0.29147 29 -> 30 0.63756 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.585961586 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 5.7868 eV 214.25 nm f=0.0605 =0.000 28 -> 30 -0.37363 29 -> 31 0.58796 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 6.7466 eV 183.77 nm f=0.6276 =0.000 28 -> 30 0.58631 29 -> 31 0.37282 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 6.8199 eV 181.80 nm f=0.2168 =0.000 27 -> 30 -0.30031 28 -> 31 0.57984 29 -> 30 -0.25713 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 7.2309 eV 171.46 nm f=0.0005 =0.000 29 -> 32 0.69087 29 -> 33 -0.13632 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 7.4862 eV 165.62 nm f=0.0003 =0.000 24 -> 30 -0.11728 26 -> 30 0.69467 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 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=58813520. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-02 Max=2.92D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.51D-03 Max=1.37D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-03 Max=9.89D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-04 Max=4.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.12D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-04 Max=2.72D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.43D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.22D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.43D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-06 Max=2.46D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.48D-07 Max=7.32D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.67D-07 Max=4.46D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.04D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.10D-09 Max=8.75D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.33D-09 Max=2.17D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.92D-10 Max=2.26D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=3.63D-11 Max=3.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000125603 -0.000118366 0.000000100 2 6 -0.000078664 0.000094099 -0.000000035 3 6 -0.000102867 0.000023337 0.000000022 4 6 -0.000072851 -0.000000352 -0.000000039 5 6 0.000113034 0.000026520 -0.000000004 6 6 0.000106317 -0.000047209 -0.000000027 7 6 -0.000123803 0.000028676 0.000000032 8 6 -0.000010934 0.000022030 -0.000000065 9 1 -0.000023245 -0.000012920 -0.000000019 10 1 0.000007349 0.000001005 0.000000025 11 1 -0.000005451 -0.000005385 0.000000002 12 1 0.000006986 -0.000001093 -0.000000008 13 1 0.000019718 -0.000001817 -0.000000003 14 1 0.000018351 -0.000003354 -0.000002345 15 1 0.000018335 -0.000003339 0.000002374 16 1 0.000002120 -0.000001832 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125603 RMS 0.000047216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175672 RMS 0.000033925 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.83D-06 DEPred=-1.98D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-03 DXNew= 8.3988D-01 1.0274D-02 Trust test= 9.23D-01 RLast= 3.42D-03 DXMaxT set to 4.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01459 0.02073 0.02086 0.02097 0.02123 Eigenvalues --- 0.02127 0.02129 0.02141 0.02148 0.02157 Eigenvalues --- 0.02177 0.10256 0.10715 0.12359 0.15919 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16092 Eigenvalues --- 0.16113 0.19528 0.21989 0.22592 0.24771 Eigenvalues --- 0.33285 0.33862 0.34243 0.34624 0.35154 Eigenvalues --- 0.35183 0.35246 0.35433 0.36623 0.41515 Eigenvalues --- 0.42144 0.42913 0.45468 0.45708 0.46376 Eigenvalues --- 0.48705 0.60339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.93670730D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91856 0.05402 0.02742 Iteration 1 RMS(Cart)= 0.00031672 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56298 0.00018 -0.00005 0.00033 0.00028 2.56326 R2 2.69248 0.00003 -0.00006 0.00007 0.00001 2.69249 R3 2.68910 0.00004 0.00006 -0.00002 0.00004 2.68913 R4 2.69033 0.00001 0.00002 -0.00002 0.00000 2.69033 R5 2.70353 -0.00005 0.00003 -0.00015 -0.00012 2.70341 R6 2.04440 -0.00003 -0.00002 -0.00002 -0.00003 2.04437 R7 2.70168 -0.00006 -0.00000 -0.00016 -0.00016 2.70151 R8 2.04622 0.00000 -0.00001 0.00002 0.00001 2.04624 R9 2.68081 0.00005 0.00004 0.00006 0.00010 2.68091 R10 2.04821 -0.00000 -0.00001 0.00001 -0.00000 2.04821 R11 2.67466 0.00005 0.00008 0.00006 0.00014 2.67480 R12 2.04797 -0.00000 -0.00001 0.00001 -0.00000 2.04797 R13 2.05486 -0.00002 -0.00003 -0.00003 -0.00006 2.05480 R14 2.07014 -0.00000 0.00001 -0.00001 0.00000 2.07014 R15 2.07014 -0.00000 0.00001 -0.00001 0.00000 2.07014 R16 2.06065 0.00000 0.00001 -0.00000 0.00001 2.06065 A1 2.09899 0.00006 0.00002 -0.00003 -0.00001 2.09899 A2 2.14471 0.00012 0.00009 0.00028 0.00037 2.14508 A3 1.98498 -0.00009 0.00001 -0.00023 -0.00021 1.98477 A4 2.15349 -0.00003 -0.00010 -0.00006 -0.00016 2.15333 A5 2.05175 0.00002 0.00005 0.00006 0.00011 2.05186 A6 2.12296 -0.00000 0.00009 -0.00010 -0.00001 2.12295 A7 2.10848 -0.00002 -0.00014 0.00004 -0.00010 2.10838 A8 2.06226 0.00002 0.00006 0.00002 0.00008 2.06235 A9 2.07622 -0.00002 0.00007 -0.00013 -0.00006 2.07616 A10 2.14470 -0.00000 -0.00014 0.00011 -0.00002 2.14467 A11 2.08541 0.00001 0.00005 0.00002 0.00007 2.08548 A12 2.09731 0.00000 -0.00012 0.00009 -0.00003 2.09728 A13 2.10047 -0.00001 0.00007 -0.00011 -0.00005 2.10042 A14 2.07660 0.00002 0.00005 0.00007 0.00012 2.07672 A15 2.10390 -0.00002 -0.00006 -0.00006 -0.00012 2.10378 A16 2.10269 -0.00000 0.00001 -0.00001 0.00000 2.10269 A17 2.13685 -0.00004 -0.00011 -0.00012 -0.00022 2.13663 A18 2.07060 0.00002 0.00008 0.00003 0.00011 2.07071 A19 2.07573 0.00002 0.00002 0.00009 0.00011 2.07585 A20 1.93200 0.00002 0.00004 0.00010 0.00015 1.93214 A21 1.93200 0.00002 0.00004 0.00010 0.00015 1.93214 A22 1.84613 -0.00001 0.00003 -0.00015 -0.00012 1.84601 A23 1.91281 -0.00000 -0.00002 0.00004 0.00002 1.91283 A24 1.92005 -0.00001 -0.00005 -0.00005 -0.00010 1.91995 A25 1.92005 -0.00001 -0.00005 -0.00005 -0.00010 1.91995 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D2 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D3 1.06231 0.00001 0.00001 0.00010 0.00011 1.06242 D4 -1.06234 -0.00001 -0.00001 -0.00010 -0.00011 -1.06245 D5 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D26 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-9.680421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3563 -DE/DX = 0.0002 ! ! R2 R(1,8) 1.4248 -DE/DX = 0.0 ! ! R3 R(2,3) 1.423 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4237 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4306 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4297 -DE/DX = -0.0001 ! ! R8 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4186 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4154 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0874 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0955 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0955 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.2635 -DE/DX = 0.0001 ! ! A2 A(1,2,3) 122.8828 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 113.7312 -DE/DX = -0.0001 ! ! A4 A(3,2,4) 123.3861 -DE/DX = 0.0 ! ! A5 A(2,3,5) 117.5566 -DE/DX = 0.0 ! ! A6 A(2,3,9) 121.6365 -DE/DX = 0.0 ! ! A7 A(5,3,9) 120.8069 -DE/DX = 0.0 ! ! A8 A(2,4,6) 118.159 -DE/DX = 0.0 ! ! A9 A(2,4,10) 118.9589 -DE/DX = 0.0 ! ! A10 A(6,4,10) 122.8821 -DE/DX = 0.0 ! ! A11 A(3,5,7) 119.4852 -DE/DX = 0.0 ! ! A12 A(3,5,11) 120.167 -DE/DX = 0.0 ! ! A13 A(7,5,11) 120.3478 -DE/DX = 0.0 ! ! A14 A(4,6,7) 118.9805 -DE/DX = 0.0 ! ! A15 A(4,6,12) 120.5444 -DE/DX = 0.0 ! ! A16 A(7,6,12) 120.475 -DE/DX = 0.0 ! ! A17 A(5,7,6) 122.4326 -DE/DX = 0.0 ! ! A18 A(5,7,13) 118.6367 -DE/DX = 0.0 ! ! A19 A(6,7,13) 118.9307 -DE/DX = 0.0 ! ! A20 A(1,8,14) 110.6954 -DE/DX = 0.0 ! ! A21 A(1,8,15) 110.6953 -DE/DX = 0.0 ! ! A22 A(1,8,16) 105.7753 -DE/DX = 0.0 ! ! A23 A(14,8,15) 109.5962 -DE/DX = 0.0 ! ! A24 A(14,8,16) 110.0108 -DE/DX = 0.0 ! ! A25 A(15,8,16) 110.0108 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -179.9995 -DE/DX = 0.0 ! ! D3 D(2,1,8,14) 60.866 -DE/DX = 0.0 ! ! D4 D(2,1,8,15) -60.8675 -DE/DX = 0.0 ! ! D5 D(2,1,8,16) 179.9993 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,9) 0.0003 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(4,2,3,9) -179.9996 -DE/DX = 0.0 ! ! D10 D(1,2,4,6) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 0.0002 -DE/DX = 0.0 ! ! D12 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,4,10) -179.9998 -DE/DX = 0.0 ! ! D14 D(2,3,5,7) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,5,11) -179.9999 -DE/DX = 0.0 ! ! D16 D(9,3,5,7) 179.9996 -DE/DX = 0.0 ! ! D17 D(9,3,5,11) -0.0003 -DE/DX = 0.0 ! ! D18 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(2,4,6,12) -180.0 -DE/DX = 0.0 ! ! D20 D(10,4,6,7) 179.9998 -DE/DX = 0.0 ! ! D21 D(10,4,6,12) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D23 D(3,5,7,13) -180.0 -DE/DX = 0.0 ! ! D24 D(11,5,7,6) 180.0 -DE/DX = 0.0 ! ! D25 D(11,5,7,13) 0.0 -DE/DX = 0.0 ! ! D26 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D27 D(4,6,7,13) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,5) 179.9999 -DE/DX = 0.0 ! ! D29 D(12,6,7,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.856956 -0.585705 0.000144 2 6 0 0.553774 -0.209958 0.000106 3 6 0 0.142506 1.152323 0.000073 4 6 0 -0.357811 -1.303492 0.000103 5 6 0 -1.262996 1.419363 0.000035 6 6 0 -1.757996 -1.014647 0.000065 7 6 0 -2.179468 0.336513 0.000031 8 6 0 2.887851 0.397810 0.000163 9 1 0 0.860277 1.961772 0.000071 10 1 0 0.034220 -2.312847 0.000133 11 1 0 -1.623179 2.441634 0.000008 12 1 0 -2.485974 -1.817480 0.000061 13 1 0 -3.244619 0.555278 0.000001 14 1 0 2.823540 1.026041 0.895287 15 1 0 2.823603 1.026010 -0.894988 16 1 0 3.826715 -0.156814 0.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356270 0.000000 3 C 2.441328 1.423008 0.000000 4 C 2.328177 1.423659 2.506262 0.000000 5 C 3.708693 2.440357 1.430646 2.869373 0.000000 6 C 3.640311 2.447816 2.882303 1.429667 2.483834 7 C 4.140435 2.787336 2.461120 2.451133 1.418621 8 C 1.424798 2.411908 2.847140 3.664526 4.274705 9 H 2.735510 2.193253 1.081852 3.485067 2.191460 10 H 2.511053 2.166121 3.466862 1.082814 3.951223 11 H 4.612605 3.430753 2.186314 3.953116 1.083868 12 H 4.514234 3.438633 3.965935 2.189352 3.460178 13 H 5.227610 3.874710 3.439343 3.433466 2.161821 14 H 2.081656 2.735120 2.829363 4.043399 4.201899 15 H 2.081656 2.735130 2.829376 4.043410 4.201915 16 H 2.015912 3.273373 3.909889 4.338794 5.328180 6 7 8 9 10 6 C 0.000000 7 C 1.415370 0.000000 8 C 4.855814 5.067690 0.000000 9 H 3.964142 3.446958 2.560671 0.000000 10 H 2.212998 3.452466 3.935845 4.353705 0.000000 11 H 3.458909 2.177382 4.952435 2.529392 5.035083 12 H 1.083741 2.175691 5.812531 5.047787 2.568417 13 H 2.162109 1.087384 6.134491 4.339170 4.356252 14 H 5.094733 5.129037 1.095471 2.351895 4.441822 15 H 5.094747 5.129053 1.095471 2.351900 4.441831 16 H 5.650210 6.026409 1.090446 3.645293 4.362511 11 12 13 14 15 11 H 0.000000 12 H 4.345627 0.000000 13 H 2.487449 2.491089 0.000000 14 H 4.751709 6.089169 6.151886 0.000000 15 H 4.751724 6.089184 6.151903 1.790275 0.000000 16 H 6.037655 6.527470 7.107098 1.790720 1.790719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Rotational constants (GHZ): 4.8253668 1.5509510 1.1825751 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17208 -10.24747 -10.24045 -10.19386 -10.19261 Alpha occ. eigenvalues -- -10.18966 -10.18594 -10.18249 -1.06001 -0.83050 Alpha occ. eigenvalues -- -0.74872 -0.73402 -0.68725 -0.60482 -0.57984 Alpha occ. eigenvalues -- -0.52714 -0.48031 -0.47009 -0.46650 -0.44358 Alpha occ. eigenvalues -- -0.42067 -0.40598 -0.36828 -0.36182 -0.35009 Alpha occ. eigenvalues -- -0.32142 -0.31131 -0.24201 -0.21010 Alpha virt. eigenvalues -- -0.00426 0.01716 0.09326 0.10731 0.13167 Alpha virt. eigenvalues -- 0.14963 0.15690 0.15855 0.16663 0.16825 Alpha virt. eigenvalues -- 0.18718 0.19647 0.25504 0.29292 0.29854 Alpha virt. eigenvalues -- 0.32929 0.35313 0.47206 0.49462 0.50787 Alpha virt. eigenvalues -- 0.52538 0.54468 0.55473 0.57072 0.58757 Alpha virt. eigenvalues -- 0.59325 0.60769 0.61660 0.61867 0.62020 Alpha virt. eigenvalues -- 0.63199 0.66655 0.68352 0.74552 0.75534 Alpha virt. eigenvalues -- 0.83034 0.84559 0.84751 0.85445 0.86058 Alpha virt. eigenvalues -- 0.88198 0.89771 0.92372 0.93739 0.93984 Alpha virt. eigenvalues -- 0.96292 1.01726 1.04419 1.04555 1.09065 Alpha virt. eigenvalues -- 1.09973 1.15740 1.19568 1.25747 1.28640 Alpha virt. eigenvalues -- 1.34026 1.37424 1.40342 1.44232 1.44289 Alpha virt. eigenvalues -- 1.45252 1.50136 1.50845 1.52952 1.68066 Alpha virt. eigenvalues -- 1.75850 1.79921 1.82424 1.88219 1.89262 Alpha virt. eigenvalues -- 1.95915 1.96037 1.96686 1.98746 2.04862 Alpha virt. eigenvalues -- 2.07037 2.10407 2.10802 2.13057 2.14852 Alpha virt. eigenvalues -- 2.20935 2.22745 2.25581 2.27533 2.34094 Alpha virt. eigenvalues -- 2.35526 2.51150 2.53557 2.57910 2.59560 Alpha virt. eigenvalues -- 2.62765 2.65972 2.68439 2.72111 2.76183 Alpha virt. eigenvalues -- 2.86517 2.97359 3.15715 3.35631 4.03601 Alpha virt. eigenvalues -- 4.06906 4.11428 4.19332 4.30278 4.33997 Alpha virt. eigenvalues -- 4.42617 4.70935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.200498 0.278469 -0.058919 -0.056363 0.003599 0.002767 2 C 0.278469 4.506561 0.480711 0.534956 -0.002615 -0.015809 3 C -0.058919 0.480711 5.098178 -0.066133 0.490951 -0.032091 4 C -0.056363 0.534956 -0.066133 4.996335 -0.031693 0.520192 5 C 0.003599 -0.002615 0.490951 -0.031693 4.875146 -0.026200 6 C 0.002767 -0.015809 -0.032091 0.520192 -0.026200 4.865992 7 C 0.000214 -0.035292 -0.038565 -0.038764 0.549492 0.539051 8 C 0.246497 -0.041494 -0.007037 0.004470 0.000244 -0.000134 9 H -0.007759 -0.043150 0.354872 0.003845 -0.039207 0.000367 10 H 0.000602 -0.035128 0.006166 0.346095 0.000011 -0.039914 11 H -0.000050 0.002756 -0.038819 0.000560 0.357334 0.004130 12 H -0.000055 0.003639 0.000359 -0.039597 0.004350 0.359304 13 H 0.000001 0.000466 0.004990 0.004593 -0.043565 -0.044187 14 H -0.036169 -0.003472 0.004577 0.000024 -0.000147 0.000004 15 H -0.036169 -0.003472 0.004577 0.000024 -0.000147 0.000004 16 H -0.033311 0.003037 0.000288 -0.000124 0.000000 0.000003 7 8 9 10 11 12 1 O 0.000214 0.246497 -0.007759 0.000602 -0.000050 -0.000055 2 C -0.035292 -0.041494 -0.043150 -0.035128 0.002756 0.003639 3 C -0.038565 -0.007037 0.354872 0.006166 -0.038819 0.000359 4 C -0.038764 0.004470 0.003845 0.346095 0.000560 -0.039597 5 C 0.549492 0.000244 -0.039207 0.000011 0.357334 0.004350 6 C 0.539051 -0.000134 0.000367 -0.039914 0.004130 0.359304 7 C 4.875562 0.000009 0.003933 0.004305 -0.039207 -0.041259 8 C 0.000009 4.891887 0.006019 -0.000212 -0.000006 0.000003 9 H 0.003933 0.006019 0.589188 -0.000119 -0.004142 0.000011 10 H 0.004305 -0.000212 -0.000119 0.582144 0.000012 -0.004565 11 H -0.039207 -0.000006 -0.004142 0.000012 0.590107 -0.000158 12 H -0.041259 0.000003 0.000011 -0.004565 -0.000158 0.589196 13 H 0.359300 -0.000000 -0.000155 -0.000141 -0.005279 -0.005380 14 H -0.000008 0.362386 0.001643 0.000029 0.000003 -0.000000 15 H -0.000008 0.362386 0.001643 0.000029 0.000003 -0.000000 16 H 0.000000 0.386812 -0.000071 -0.000031 -0.000000 -0.000000 13 14 15 16 1 O 0.000001 -0.036169 -0.036169 -0.033311 2 C 0.000466 -0.003472 -0.003472 0.003037 3 C 0.004990 0.004577 0.004577 0.000288 4 C 0.004593 0.000024 0.000024 -0.000124 5 C -0.043565 -0.000147 -0.000147 0.000000 6 C -0.044187 0.000004 0.000004 0.000003 7 C 0.359300 -0.000008 -0.000008 0.000000 8 C -0.000000 0.362386 0.362386 0.386812 9 H -0.000155 0.001643 0.001643 -0.000071 10 H -0.000141 0.000029 0.000029 -0.000031 11 H -0.005279 0.000003 0.000003 -0.000000 12 H -0.005380 -0.000000 -0.000000 -0.000000 13 H 0.607490 0.000000 0.000000 -0.000000 14 H 0.000000 0.599035 -0.048895 -0.031498 15 H 0.000000 -0.048895 0.599036 -0.031499 16 H -0.000000 -0.031498 -0.031499 0.535774 Mulliken charges: 1 1 O -0.503853 2 C 0.369836 3 C -0.204106 4 C -0.178421 5 C -0.137554 6 C -0.133478 7 C -0.138764 8 C -0.211829 9 H 0.133079 10 H 0.140718 11 H 0.132755 12 H 0.134151 13 H 0.121868 14 H 0.152489 15 H 0.152489 16 H 0.170620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.503853 2 C 0.369836 3 C -0.071027 4 C -0.037703 5 C -0.004798 6 C 0.000673 7 C -0.016896 8 C 0.263769 Electronic spatial extent (au): = 996.1793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8908 Y= 1.0398 Z= 0.0000 Tot= 1.3692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5359 YY= -43.4488 ZZ= -50.3013 XY= 3.0324 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8928 YY= 0.9799 ZZ= -5.8727 XY= 3.0324 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1638 YYY= -8.1186 ZZZ= -0.0134 XYY= -5.8368 XXY= 2.2955 XXZ= -0.0035 XZZ= 2.5576 YZZ= -2.9101 YYZ= -0.0041 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.0909 YYYY= -314.4692 ZZZZ= -57.4574 XXXY= 0.9781 XXXZ= -0.0069 YYYX= -8.7799 YYYZ= 0.0006 ZZZX= -0.0110 ZZZY= 0.0017 XXYY= -201.6387 XXZZ= -171.6320 YYZZ= -71.6389 XXYZ= 0.0007 YYXZ= -0.0038 ZZXY= -1.4701 N-N= 3.419873018556D+02 E-N=-1.489413577248D+03 KE= 3.431405423345D+02 1\1\GINC-COMPUTE-0-23\FOpt\RB3LYP TD-FC\6-31G(d)\C7H8O1\DSMALL\10-May- 2021\0\\# Opt B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) Geom=check Gue ss=Read symmetry=none\\Anisole: excited state opt\\0,1\O,1.856955842,- 0.5857054422,0.0001437596\C,0.5537739554,-0.2099581128,0.0001064377\C, 0.1425063576,1.1523233141,0.0000732381\C,-0.3578110145,-1.3034923678,0 .0001030849\C,-1.2629961773,1.4193634098,0.0000350778\C,-1.7579956393, -1.0146471278,0.0000646421\C,-2.1794679272,0.3365128669,0.0000310987\C ,2.8878512432,0.397810221,0.0001631232\H,0.8602770711,1.9617724576,0.0 000708096\H,0.0342200299,-2.3128473433,0.0001331552\H,-1.623179214,2.4 41634008,0.0000080785\H,-2.4859741039,-1.8174804904,0.0000613806\H,-3. 2446187846,0.5552781668,0.0000012019\H,2.8235400756,1.0260408597,0.895 2873587\H,2.8236031194,1.0260095719,-0.8949878059\H,3.8267151666,-0.15 68139917,0.0002053593\\Version=ES64L-G16RevA.03\HF=-346.765743\RMSD=4. 901e-09\RMSF=4.722e-05\Dipole=0.8843825,0.434702,0.0000187\PG=Unknown\ \@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 2 hours 9 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 25.8 seconds. File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon May 10 22:39:27 2021.