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/123818/Gau-24679.inp" -scrdir="/scr/dsmall/123818/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 24680. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 ****************************************** %nproc=16 Will use up to 16 processors via shared memory. %mem=120GB %oldchk=01-ac %chk=02-ac Copying data from "01-ac.chk" to current chk file "02-ac.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ----------------------------------------------------- # B3LYP/6-31G(d) TD=(nstates=6) Geom=Check Guess=Read ----------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=9,14=-4,25=1,30=1,74=-5,116=-2/1,2,3,8; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=6/1; 9/41=6,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------------ Anisole: linear response vertical excited states ------------------------------------------------ Structure from the checkpoint file: "02-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. ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 ! ! R2 R(1,8) 1.4176 ! ! R3 R(2,3) 1.3999 ! ! R4 R(2,4) 1.4029 ! ! R5 R(3,5) 1.3988 ! ! R6 R(3,9) 1.0841 ! ! R7 R(4,6) 1.3902 ! ! R8 R(4,10) 1.0857 ! ! R9 R(5,7) 1.3927 ! ! R10 R(5,11) 1.0871 ! ! R11 R(6,7) 1.3994 ! ! R12 R(6,12) 1.087 ! ! R13 R(7,13) 1.0861 ! ! R14 R(8,14) 1.0984 ! ! R15 R(8,15) 1.0984 ! ! R16 R(8,16) 1.0916 ! ! A1 A(2,1,8) 118.2212 ! ! A2 A(1,2,3) 124.6097 ! ! A3 A(1,2,4) 115.5613 ! ! A4 A(3,2,4) 119.829 ! ! A5 A(2,3,5) 119.4415 ! ! A6 A(2,3,9) 120.977 ! ! A7 A(5,3,9) 119.5815 ! ! A8 A(2,4,6) 120.0175 ! ! A9 A(2,4,10) 118.4563 ! ! A10 A(6,4,10) 121.5262 ! ! A11 A(3,5,7) 120.973 ! ! A12 A(3,5,11) 118.9665 ! ! A13 A(7,5,11) 120.0605 ! ! A14 A(4,6,7) 120.5696 ! ! A15 A(4,6,12) 119.3249 ! ! A16 A(7,6,12) 120.1055 ! ! A17 A(5,7,6) 119.1693 ! ! A18 A(5,7,13) 120.4059 ! ! A19 A(6,7,13) 120.4248 ! ! A20 A(1,8,14) 111.661 ! ! A21 A(1,8,15) 111.6604 ! ! A22 A(1,8,16) 105.9301 ! ! A23 A(14,8,15) 109.0405 ! ! A24 A(14,8,16) 109.2336 ! ! A25 A(15,8,16) 109.2336 ! ! D1 D(8,1,2,3) 0.0002 ! ! D2 D(8,1,2,4) -179.9959 ! ! D3 D(2,1,8,14) 61.1846 ! ! D4 D(2,1,8,15) -61.1881 ! ! D5 D(2,1,8,16) 179.9984 ! ! D6 D(1,2,3,5) -179.9972 ! ! D7 D(1,2,3,9) 0.0021 ! ! D8 D(4,2,3,5) -0.0013 ! ! D9 D(4,2,3,9) 179.998 ! ! D10 D(1,2,4,6) 179.9976 ! ! D11 D(1,2,4,10) -0.0024 ! ! D12 D(3,2,4,6) 0.0013 ! ! D13 D(3,2,4,10) -179.9986 ! ! D14 D(2,3,5,7) 0.0001 ! ! D15 D(2,3,5,11) 179.9999 ! ! D16 D(9,3,5,7) -179.9993 ! ! D17 D(9,3,5,11) 0.0006 ! ! D18 D(2,4,6,7) -0.0002 ! ! D19 D(2,4,6,12) 179.9995 ! ! D20 D(10,4,6,7) 179.9998 ! ! D21 D(10,4,6,12) -0.0005 ! ! D22 D(3,5,7,6) 0.0011 ! ! D23 D(3,5,7,13) 180.0 ! ! D24 D(11,5,7,6) -179.9988 ! ! D25 D(11,5,7,13) 0.0001 ! ! D26 D(4,6,7,5) -0.001 ! ! D27 D(4,6,7,13) -179.9999 ! ! D28 D(12,6,7,5) 179.9993 ! ! D29 D(12,6,7,13) 0.0004 ! -------------------------------------------------------------------------------- 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 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.761561 -0.672233 0.000033 2 6 0 0.454765 -0.271266 -0.000031 3 6 0 0.032591 1.063472 -0.000044 4 6 0 -0.495193 -1.303651 0.000002 5 6 0 -1.336186 1.351656 -0.000051 6 6 0 -1.851869 -1.000362 -0.000007 7 6 0 -2.283574 0.330806 -0.000045 8 6 0 2.768807 0.325255 0.000094 9 1 0 0.750514 1.875765 -0.000037 10 1 0 -0.143084 -2.330633 0.000034 11 1 0 -1.655423 2.390833 -0.000060 12 1 0 -2.578160 -1.809078 0.000010 13 1 0 -3.344072 0.565070 -0.000050 14 1 0 2.710618 0.960132 0.894514 15 1 0 2.710739 0.960102 -0.894356 16 1 0 3.720335 -0.209782 0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0364353 1.5599068 1.2001409 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 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 on. 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: "02-ac.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771311524 A.U. after 1 cycles NFock= 1 Conv=0.91D-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 Keep R1, R2, and R3 ints in memory in canonical form, NReq=176216318. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. New state 3 was old state 5 New state 4 was old state 6 New state 5 was old state 8 New state 6 was old state 7 Iteration 2 Dimension 36 NMult 24 NNew 12 New state 3 was old state 4 New state 4 was old state 3 Iteration 3 Dimension 48 NMult 36 NNew 12 Iteration 4 Dimension 60 NMult 48 NNew 12 No map to state 4 New state 5 was old state 4 New state 6 was old state 5 Iteration 5 Dimension 68 NMult 60 NNew 8 Iteration 6 Dimension 72 NMult 68 NNew 4 Iteration 7 Dimension 76 NMult 72 NNew 4 Iteration 8 Dimension 78 NMult 76 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 -0.0866 -0.4558 0.0000 0.2153 0.0274 2 0.7751 0.0938 0.0000 0.6096 0.0894 3 -0.2194 1.2027 -0.0000 1.4947 0.2562 4 1.8874 -0.0568 0.0000 3.5657 0.6153 5 0.0001 -0.0000 -0.0480 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 0.0217 0.0915 0.0000 0.0088 0.0309 2 -0.1711 -0.0233 0.0000 0.0298 0.0904 3 0.0500 -0.3076 0.0000 0.0971 0.2519 4 -0.4899 0.0151 -0.0000 0.2402 0.6187 5 0.0000 0.0000 0.0207 0.0004 0.0011 6 0.0000 0.0000 0.0080 0.0001 0.0002 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0001 -0.0001 -0.5324 2 0.0002 -0.0002 -0.0619 3 -0.0000 -0.0000 0.8766 4 0.0001 0.0000 -0.1843 5 -0.0829 -0.3680 -0.0000 6 -0.0902 -0.1922 -0.0001 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0373 -0.0009 0.0055 -0.1085 0.0001 0.0001 2 -0.0750 0.0260 0.0025 -0.0417 0.0002 0.0002 3 -0.0138 -0.0101 0.0004 0.5357 0.0000 0.0000 4 0.8084 0.0833 -0.0141 -0.1187 -0.0000 -0.0001 5 -0.0001 0.0000 -0.0000 -0.0000 0.1687 0.0387 6 -0.0001 0.0000 -0.0000 -0.0000 0.0333 0.0066 <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 -0.0389 0.0011 -0.0010 -0.0129 90.00 2 0.0106 -0.0968 -0.0079 -0.0313 90.00 3 0.0415 0.0078 0.0023 0.0172 90.00 4 0.0063 -0.0025 -0.0739 -0.0234 90.00 5 -0.0097 -0.0002 -0.0046 -0.0049 90.00 6 -0.0039 -0.0002 -0.0022 -0.0021 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 0.0063 -0.0309 0.0082 -0.0054 2 -0.1047 0.0127 0.0011 -0.0303 3 -0.0010 0.0207 0.0152 0.0116 4 -0.0776 0.0018 0.0029 -0.0243 5 0.0063 -0.0003 -0.0006 0.0018 6 -0.0010 -0.0119 0.0027 -0.0034 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0019 -0.0417 0.0000 0.0436 0.0291 2 -0.1326 -0.0022 0.0000 0.1348 0.0899 3 -0.0110 -0.3700 -0.0000 0.3810 0.2540 4 -0.9246 -0.0009 -0.0000 0.9255 0.6170 5 0.0000 -0.0000 -0.0010 0.0010 0.0007 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 5.1934 eV 238.74 nm f=0.0274 =0.000 28 -> 31 0.31563 29 -> 30 0.62304 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.580459158 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 5.9843 eV 207.18 nm f=0.0894 =0.000 28 -> 30 -0.34214 29 -> 30 -0.11285 29 -> 31 0.60384 Excited State 3: Singlet-A 6.9958 eV 177.23 nm f=0.2562 =0.000 27 -> 30 -0.26236 28 -> 30 -0.11881 28 -> 31 0.56160 29 -> 30 -0.28412 29 -> 31 -0.12086 Excited State 4: Singlet-A 7.0435 eV 176.03 nm f=0.6153 =0.000 27 -> 31 0.11846 28 -> 30 0.59011 28 -> 31 0.14471 29 -> 31 0.31870 Excited State 5: Singlet-A 7.3104 eV 169.60 nm f=0.0004 =0.000 29 -> 32 0.69689 29 -> 33 -0.10152 Excited State 6: Singlet-A 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -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 2.07084 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 8.200664 0.278309 -0.061601 -0.054296 0.003833 0.003059 2 C 0.278309 4.503844 0.477765 0.541571 0.001600 -0.012650 3 C -0.061601 0.477765 5.095492 -0.071536 0.503150 -0.040192 4 C -0.054296 0.541571 -0.071536 4.971574 -0.037764 0.541628 5 C 0.003833 0.001600 0.503150 -0.037764 4.856438 -0.026194 6 C 0.003059 -0.012650 -0.040192 0.541628 -0.026194 4.848882 7 C 0.000191 -0.039315 -0.037169 -0.037864 0.558066 0.541846 8 C 0.249629 -0.042956 -0.006579 0.004219 0.000284 -0.000134 9 H -0.008002 -0.046957 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 0.356616 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 -0.043168 -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 -0.042956 -0.046957 -0.037772 0.003192 0.004315 3 C -0.037169 -0.006579 0.353714 0.007563 -0.039963 0.000507 4 C -0.037864 0.004219 0.004671 0.345315 0.000777 -0.041321 5 C 0.558066 0.000284 -0.040798 -0.000001 0.356616 0.005010 6 C 0.541846 -0.000134 0.000498 -0.043548 0.004703 0.358725 7 C 4.863830 0.000006 0.004498 0.005042 -0.041634 -0.043870 8 C 0.000006 4.892565 0.006247 -0.000213 -0.000008 0.000003 9 H 0.004498 0.006247 0.599696 -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 0.599779 13 H 0.360036 -0.000000 -0.000171 -0.000154 -0.005585 -0.005552 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 -0.043168 -0.000155 -0.000155 0.000001 6 C -0.043588 0.000000 0.000000 0.000003 7 C 0.360036 -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 -0.005552 -0.000000 -0.000000 -0.000000 13 H 0.603464 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 0.539722 Mulliken charges: 1 1 O -0.506585 2 C 0.373884 3 C -0.195865 4 C -0.171558 5 C -0.136765 6 C -0.133038 7 C -0.133651 8 C -0.214082 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 0.151011 16 H 0.168672 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.506585 2 C 0.373884 3 C -0.066709 4 C -0.035415 5 C -0.008674 6 C -0.003885 7 C -0.009227 8 C 0.256611 Electronic spatial extent (au): = 981.0574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7656 Y= 1.0624 Z= 0.0001 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9067 YY= -43.9630 ZZ= -50.0064 XY= 2.8520 XZ= 0.0002 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7187 YY= 0.6623 ZZ= -5.3810 XY= 2.8520 XZ= 0.0002 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0813 YYY= -2.0101 ZZZ= 0.0006 XYY= -1.5571 XXY= 3.8125 XXZ= 0.0009 XZZ= 7.3534 YZZ= -0.6839 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.0385 YYYY= -304.7452 ZZZZ= -56.8950 XXXY= 2.7534 XXXZ= -0.0064 YYYX= -2.3110 YYYZ= 0.0015 ZZZX= -0.0103 ZZZY= 0.0025 XXYY= -200.4037 XXZZ= -171.2422 YYZZ= -68.9486 XXYZ= 0.0001 YYXZ= -0.0032 ZZXY= 0.1095 N-N= 3.451934071579D+02 E-N=-1.496073181222D+03 KE= 3.434764852268D+02 1\1\GINC-COMPUTE-0-34\SP\RB3LYP TD-FC\6-31G(d)\C7H8O1\DSMALL\10-May-20 21\0\\# B3LYP/6-31G(d) TD=(nstates=6) Geom=Check Guess=Read\\Anisole: linear response vertical excited states\\0,1\O,0,1.8760022111,-0.60855 3665,0.0001157726\C,0,0.5644218706,-0.2235229408,0.0000522408\C,0,0.12 60322397,1.1059771917,0.0000392213\C,0,-0.3728995133,-1.2673944935,0.0 000846205\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,0,0.8340146678,1.92694899 95,0.0000462047\H,0,-0.0083155334,-2.2900139403,0.0001170355\H,0,-1.57 80134651,2.4126928646,0.0000228181\H,0,-2.4495598819,-1.7981378847,0.0 000931028\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\\Version=ES64L-G16RevA.03\ State=1-A\HF=-346.7713115\RMSD=9.052e-09\PG=C01 [X(C7H8O1)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 11 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 177 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon May 10 22:27:13 2021.