1 Entering Gaussian System, Link 0=g16_main 2 Initial command: 3 /software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-2916.inp" -scrdir="/tmp/" 4 Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 2917. 5 6 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 7 Gaussian, Inc. All Rights Reserved. 8 9 This is part of the Gaussian(R) 16 program. It is based on 10 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 11 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 12 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), 13 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 14 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), 15 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), 16 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), 17 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon 18 University), and the Gaussian 82(TM) system (copyright 1983, 19 Carnegie Mellon University). Gaussian is a federally registered 20 trademark of Gaussian, Inc. 21 22 This software contains proprietary and confidential information, 23 including trade secrets, belonging to Gaussian, Inc. 24 25 This software is provided under written license and may be 26 used, copied, transmitted, or stored only in accord with that 27 written license. 28 29 The following legend is applicable only to US Government 30 contracts under FAR: 31 32 RESTRICTED RIGHTS LEGEND 33 34 Use, reproduction and disclosure by the US Government is 35 subject to restrictions as set forth in subparagraphs (a) 36 and (c) of the Commercial Computer Software - Restricted 37 Rights clause in FAR 52.227-19. 38 39 Gaussian, Inc. 40 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 41 42 43 --------------------------------------------------------------- 44 Warning -- This program may not be used in any manner that 45 competes with the business of Gaussian, Inc. or will provide 46 assistance to any competitor of Gaussian, Inc. The licensee 47 of this program is prohibited from giving any competitor of 48 Gaussian, Inc. access to this program. By using this program, 49 the user acknowledges that Gaussian, Inc. is engaged in the 50 business of creating and licensing software in the field of 51 computational chemistry and represents and warrants to the 52 licensee that it is not a competitor of Gaussian, Inc. and that 53 it will not use this program in any manner prohibited above. 54 --------------------------------------------------------------- 55 56 57 Cite this work as: 58 Gaussian 16, Revision A.03, 59 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 60 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 61 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 62 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 63 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 64 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 65 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 66 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 67 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 68 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 69 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 70 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 71 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 72 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 73 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 74 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. 75 76 ****************************************** 77 Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 78 4-Apr-2018 79 ****************************************** 80 %chk=PhCCCC.chk 81 %mem=6GB 82 %nproc=8 83 Will use up to 8 processors via shared memory. 84 ------------------------------------------------------------------ 85 #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) 86 ------------------------------------------------------------------ 87 1/29=7,38=1,172=1/1; 88 2/12=2,40=1/2; 89 3/6=3,11=9,14=-4,25=1,30=1,74=-5,116=-2/1,2,3,8; 90 4/5=1/1; 91 5/5=2,38=6/2; 92 8/6=1,10=1,108=5/1; 93 9/40=2,41=5,42=1,70=2/14; 94 6/7=2,8=2,9=2,10=2/1; 95 99/5=1,9=1/99; 96 Leave Link 1 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.3 elap: 0.0 97 (Enter /software/Gaussian16/g16_sse4/g16/l101.exe) 98 Structure from the checkpoint file: "PhCCCC.chk" 99 ------------------- 100 Title Card Required 101 ------------------- 102 Charge = 0 Multiplicity = 1 103 Redundant internal coordinates found in file. (old form). 104 C,0,-0.0758620095,0.,0.026976172 105 C,0,-0.0045249089,0.,1.4463590272 106 C,0,1.233736384,0.,2.1041846497 107 C,0,2.4572888655,0.,1.3787460974 108 C,0,2.3859517648,0.,-0.0406367578 109 H,0,-0.92877965,0.,2.038369764 110 H,0,1.2651436192,0.,3.2023768764 111 H,0,3.3102065059,0.,-0.6326474946 112 C,0,3.7521118658,0.,2.1312678481 113 C,0,4.9873358742,0.,1.6008975806 114 H,0,5.1666218259,0.,0.5196515525 115 H,0,3.6423310639,0.,3.2262049273 116 H,0,5.8793519852,0.,2.2381007064 117 C,0,-1.3706850098,0.,-0.7255455787 118 H,0,-1.2609042079,0.,-1.820482658 119 C,0,-2.6059090183,0.,-0.1951753113 120 H,0,-2.78519497,0.,0.8860707169 121 H,0,-3.4979251292,0.,-0.832378437 122 C,0,1.147690472,0.,-0.6984623803 123 H,0,1.1162832367,0.,-1.796654607 124 Recover connectivity data from disk. 125 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 127 ---------------------------- 128 ! Current Parameters ! 129 ! (Angstroms and Degrees) ! 130 -------------------------- -------------------------- 131 ! Name Definition Value ! 132 -------------------------------------------------------------------------------- 133 ! R1 R(1,2) 1.4212 ! 134 ! R2 R(1,14) 1.4976 ! 135 ! R3 R(1,19) 1.4224 ! 136 ! R4 R(2,3) 1.4022 ! 137 ! R5 R(2,6) 1.0976 ! 138 ! R6 R(3,4) 1.4224 ! 139 ! R7 R(3,7) 1.0986 ! 140 ! R8 R(4,5) 1.4212 ! 141 ! R9 R(4,9) 1.4976 ! 142 ! R10 R(5,8) 1.0976 ! 143 ! R11 R(5,19) 1.4022 ! 144 ! R12 R(9,10) 1.3443 ! 145 ! R13 R(9,12) 1.1004 ! 146 ! R14 R(10,11) 1.096 ! 147 ! R15 R(10,13) 1.0962 ! 148 ! R16 R(14,15) 1.1004 ! 149 ! R17 R(14,16) 1.3443 ! 150 ! R18 R(16,17) 1.096 ! 151 ! R19 R(16,18) 1.0962 ! 152 ! R20 R(19,20) 1.0986 ! 153 ! A1 A(2,1,14) 123.0414 ! 154 ! A2 A(2,1,19) 117.7863 ! 155 ! A3 A(14,1,19) 119.1723 ! 156 ! A4 A(1,2,3) 120.8567 ! 157 ! A5 A(1,2,6) 119.7635 ! 158 ! A6 A(3,2,6) 119.3799 ! 159 ! A7 A(2,3,4) 121.357 ! 160 ! A8 A(2,3,7) 119.6176 ! 161 ! A9 A(4,3,7) 119.0253 ! 162 ! A10 A(3,4,5) 117.7863 ! 163 ! A11 A(3,4,9) 119.1723 ! 164 ! A12 A(5,4,9) 123.0414 ! 165 ! A13 A(4,5,8) 119.7635 ! 166 ! A14 A(4,5,19) 120.8567 ! 167 ! A15 A(8,5,19) 119.3799 ! 168 ! A16 A(4,9,10) 126.5985 ! 169 ! A17 A(4,9,12) 114.4387 ! 170 ! A18 A(10,9,12) 118.9628 ! 171 ! A19 A(9,10,11) 122.6521 ! 172 ! A20 A(9,10,13) 121.2229 ! 173 ! A21 A(11,10,13) 116.125 ! 174 ! A22 A(1,14,15) 114.4387 ! 175 ! A23 A(1,14,16) 126.5985 ! 176 ! A24 A(15,14,16) 118.9628 ! 177 ! A25 A(14,16,17) 122.6521 ! 178 ! A26 A(14,16,18) 121.2229 ! 179 ! A27 A(17,16,18) 116.125 ! 180 ! A28 A(1,19,5) 121.357 ! 181 ! A29 A(1,19,20) 119.0253 ! 182 ! A30 A(5,19,20) 119.6176 ! 183 ! D1 D(14,1,2,3) 180.0 ! 184 ! D2 D(14,1,2,6) 0.0 ! 185 ! D3 D(19,1,2,3) 0.0 ! 186 ! D4 D(19,1,2,6) 180.0 ! 187 ! D5 D(2,1,14,15) 180.0 ! 188 ! D6 D(2,1,14,16) 0.0 ! 189 ! D7 D(19,1,14,15) 0.0 ! 190 ! D8 D(19,1,14,16) 180.0 ! 191 ! D9 D(2,1,19,5) 0.0 ! 192 ! D10 D(2,1,19,20) 180.0 ! 193 ! D11 D(14,1,19,5) 180.0 ! 194 ! D12 D(14,1,19,20) 0.0 ! 195 ! D13 D(1,2,3,4) 0.0 ! 196 ! D14 D(1,2,3,7) 180.0 ! 197 ! D15 D(6,2,3,4) 180.0 ! 198 ! D16 D(6,2,3,7) 0.0 ! 199 ! D17 D(2,3,4,5) 0.0 ! 200 ! D18 D(2,3,4,9) 180.0 ! 201 ! D19 D(7,3,4,5) 180.0 ! 202 ! D20 D(7,3,4,9) 0.0 ! 203 ! D21 D(3,4,5,8) 180.0 ! 204 ! D22 D(3,4,5,19) 0.0 ! 205 ! D23 D(9,4,5,8) 0.0 ! 206 ! D24 D(9,4,5,19) 180.0 ! 207 ! D25 D(3,4,9,10) 180.0 ! 208 ! D26 D(3,4,9,12) 0.0 ! 209 ! D27 D(5,4,9,10) 0.0 ! 210 ! D28 D(5,4,9,12) 180.0 ! 211 ! D29 D(4,5,19,1) 0.0 ! 212 ! D30 D(4,5,19,20) 180.0 ! 213 ! D31 D(8,5,19,1) 180.0 ! 214 ! D32 D(8,5,19,20) 0.0 ! 215 ! D33 D(4,9,10,11) 0.0 ! 216 ! D34 D(4,9,10,13) 180.0 ! 217 ! D35 D(12,9,10,11) 180.0 ! 218 ! D36 D(12,9,10,13) 0.0 ! 219 ! D37 D(1,14,16,17) 0.0 ! 220 ! D38 D(1,14,16,18) 180.0 ! 221 ! D39 D(15,14,16,17) 180.0 ! 222 ! D40 D(15,14,16,18) 0.0 ! 223 -------------------------------------------------------------------------------- 224 NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 225 NMic= 0 NMicF= 0. 226 Isotopes and Nuclear Properties: 227 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) 228 in nuclear magnetons) 229 230 Atom 1 2 3 4 5 6 7 8 9 10 231 IAtWgt= 12 12 12 12 12 1 1 1 12 12 232 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 233 NucSpn= 0 0 0 0 0 1 1 1 0 0 234 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 235 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 236 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 237 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 238 239 Atom 11 12 13 14 15 16 17 18 19 20 240 IAtWgt= 1 1 1 12 1 12 1 1 12 1 241 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 242 NucSpn= 1 1 1 0 1 0 1 1 0 1 243 AtZEff= 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 244 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 245 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 246 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 247 Leave Link 101 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 1.6 elap: 0.2 248 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 249 Input orientation: 250 --------------------------------------------------------------------- 251 Center Atomic Atomic Coordinates (Angstroms) 252 Number Number Type X Y Z 253 --------------------------------------------------------------------- 254 1 6 0 -0.075862 -0.000000 0.026976 255 2 6 0 -0.004525 -0.000000 1.446359 256 3 6 0 1.233736 -0.000000 2.104185 257 4 6 0 2.457289 0.000000 1.378746 258 5 6 0 2.385952 0.000000 -0.040637 259 6 1 0 -0.928780 -0.000000 2.038370 260 7 1 0 1.265144 -0.000000 3.202377 261 8 1 0 3.310207 0.000000 -0.632647 262 9 6 0 3.752112 0.000000 2.131268 263 10 6 0 4.987336 0.000000 1.600898 264 11 1 0 5.166622 0.000000 0.519652 265 12 1 0 3.642331 0.000000 3.226205 266 13 1 0 5.879352 0.000000 2.238101 267 14 6 0 -1.370685 -0.000000 -0.725546 268 15 1 0 -1.260904 -0.000000 -1.820483 269 16 6 0 -2.605909 -0.000000 -0.195175 270 17 1 0 -2.785195 -0.000000 0.886071 271 18 1 0 -3.497925 -0.000000 -0.832378 272 19 6 0 1.147690 0.000000 -0.698462 273 20 1 0 1.116283 0.000000 -1.796655 274 --------------------------------------------------------------------- 275 Distance matrix (angstroms): 276 1 2 3 4 5 277 1 C 0.000000 278 2 C 1.421174 0.000000 279 3 C 2.455574 1.402150 0.000000 280 4 C 2.871260 2.462742 1.422442 0.000000 281 5 C 2.462742 2.815233 2.434720 1.421174 0.000000 282 6 H 2.184759 1.097599 2.163517 3.449719 3.912763 283 7 H 3.446950 2.166946 1.098641 2.178724 3.431231 284 8 H 3.449719 3.912763 3.435401 2.184759 1.097599 285 9 C 4.368229 3.818563 2.518521 1.497617 2.565845 286 10 C 5.302188 4.994252 3.787190 2.539781 3.076009 287 11 H 5.265583 5.253527 4.240086 2.842275 2.836556 288 12 H 4.905102 4.058006 2.657115 2.194864 3.500106 289 13 H 6.352452 5.936907 4.647545 3.528315 4.170910 290 14 C 1.497617 2.565845 3.845827 4.368229 3.818563 291 15 H 2.194864 3.500106 4.650403 4.905102 4.058006 292 16 C 2.539781 3.076009 4.475481 5.302188 4.994252 293 17 H 2.842275 2.836556 4.199477 5.265583 5.253527 294 18 H 3.528315 4.170910 5.568844 6.352452 5.936907 295 19 C 1.422442 2.434720 2.803968 2.455574 1.402150 296 20 H 2.178724 3.431231 3.902607 3.446950 2.166946 297 6 7 8 9 10 298 6 H 0.000000 299 7 H 2.483589 0.000000 300 8 H 5.010323 4.346228 0.000000 301 9 C 4.681813 2.707819 2.799019 0.000000 302 10 C 5.932268 4.052092 2.793114 1.344273 0.000000 303 11 H 6.281753 4.734823 2.184965 2.144329 1.096009 304 12 H 4.722923 2.377307 3.873119 1.100427 2.109659 305 13 H 6.811061 4.713889 3.852493 2.129921 1.096230 306 14 C 2.799019 4.730345 4.681813 5.865529 6.770286 307 15 H 3.873119 5.622280 4.722923 6.383311 7.123647 308 16 C 2.793114 5.150574 5.932268 6.770286 7.802772 309 17 H 2.184965 4.665889 6.281753 6.654840 7.805332 310 18 H 3.852493 6.242281 6.811061 7.832384 8.827258 311 19 C 3.435401 3.902607 2.163517 3.845827 4.475481 312 20 H 4.346228 5.001247 2.483589 4.730345 5.150574 313 11 12 13 14 15 314 11 H 0.000000 315 12 H 3.106267 0.000000 316 13 H 1.860390 2.445529 0.000000 317 14 C 6.654840 6.383311 7.832384 0.000000 318 15 H 6.840272 7.036389 8.213121 1.100427 0.000000 319 16 C 7.805332 7.123647 8.827258 1.344273 2.109659 320 17 H 7.960255 6.840272 8.769399 2.144329 3.106267 321 18 H 8.769399 8.213121 9.867176 2.129921 2.445529 322 19 C 4.199477 4.650403 5.568844 2.518521 2.657115 323 20 H 4.665889 5.622280 6.242281 2.707819 2.377307 324 16 17 18 19 20 325 16 C 0.000000 326 17 H 1.096009 0.000000 327 18 H 1.096230 1.860390 0.000000 328 19 C 3.787190 4.240086 4.647545 0.000000 329 20 H 4.052092 4.734823 4.713889 1.098641 0.000000 330 Stoichiometry C10H10 331 Framework group C2H[SGH(C10H10)] 332 Deg. of freedom 19 333 Full point group C2H NOp 4 334 RotChk: IX=1 Diff= 9.17D-16 335 Largest Abelian subgroup C2H NOp 4 336 Largest concise Abelian subgroup C2 NOp 2 337 Standard orientation: 338 --------------------------------------------------------------------- 339 Center Atomic Atomic Coordinates (Angstroms) 340 Number Number Type X Y Z 341 --------------------------------------------------------------------- 342 1 6 0 0.269445 1.410118 0.000000 343 2 6 0 -1.064785 0.920662 -0.000000 344 3 6 0 -1.325389 -0.457058 -0.000000 345 4 6 0 -0.269445 -1.410118 0.000000 346 5 6 0 1.064785 -0.920662 0.000000 347 6 1 0 -1.904470 1.627522 -0.000000 348 7 1 0 -2.364759 -0.813041 -0.000000 349 8 1 0 1.904470 -1.627522 0.000000 350 9 6 0 -0.603688 -2.869960 -0.000000 351 10 6 0 0.269445 -3.892070 -0.000000 352 11 1 0 1.355175 -3.742314 -0.000000 353 12 1 0 -1.681859 -3.090152 -0.000000 354 13 1 0 -0.074247 -4.933029 -0.000000 355 14 6 0 0.603688 2.869960 -0.000000 356 15 1 0 1.681859 3.090152 -0.000000 357 16 6 0 -0.269445 3.892070 -0.000000 358 17 1 0 -1.355175 3.742314 -0.000000 359 18 1 0 0.074247 4.933029 -0.000000 360 19 6 0 1.325389 0.457058 -0.000000 361 20 1 0 2.364759 0.813041 -0.000000 362 --------------------------------------------------------------------- 363 Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900 364 Leave Link 202 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.1 elap: 0.0 365 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 366 Standard basis: STO-3G (5D, 7F) 367 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 368 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 369 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 370 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 371 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 372 There are 25 symmetry adapted basis functions of AG symmetry. 373 There are 5 symmetry adapted basis functions of BG symmetry. 374 There are 5 symmetry adapted basis functions of AU symmetry. 375 There are 25 symmetry adapted basis functions of BU symmetry. 376 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 377 35 alpha electrons 35 beta electrons 378 nuclear repulsion energy 445.8952146435 Hartrees. 379 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 380 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 381 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 382 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 383 Integral buffers will be 131072 words long. 384 Regular integral format. 385 Two-electron integral symmetry is turned on. 386 Leave Link 301 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.5 elap: 0.1 387 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 388 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 389 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 390 One-electron integrals computed using PRISM. 391 One-electron integral symmetry used in STVInt 392 NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 393 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 394 Precomputing XC quadrature grid using 395 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 396 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 397 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 398 Leave Link 302 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 1.5 elap: 0.2 399 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 400 DipDrv: MaxL=1. 401 Leave Link 303 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0 402 (Enter /software/Gaussian16/g16_sse4/g16/l308.exe) 403 Leave Link 308 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0 404 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 405 Initial guess from the checkpoint file: "PhCCCC.chk" 406 B after Tr= 0.000000 0.000000 -0.000000 407 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 408 Guess basis will be translated and rotated to current coordinates. 409 JPrj=2 DoOrth=T DoCkMO=T. 410 Initial guess orbital symmetries: 411 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 412 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 413 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 414 (AG) (BG) (AU) (BG) (BG) 415 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 416 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 417 (AG) (AG) (BU) (AG) (BU) 418 The electronic state of the initial guess is 1-AG. 419 Leave Link 401 at Wed Apr 4 10:49:19 2018, MaxMem= 805306368 cpu: 0.8 elap: 0.1 420 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 421 Keep R1 ints in memory in symmetry-blocked form, NReq=8753509. 422 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 423 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 424 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 425 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 426 Petite list used in FoFCou. 427 Closed shell SCF: 428 Using DIIS extrapolation, IDIIS= 1040. 429 NGot= 805306368 LenX= 804786359 LenY= 804782318 430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 431 Requested convergence on MAX density matrix=1.00D-06. 432 Requested convergence on energy=1.00D-06. 433 No special actions if energy rises. 434 435 Cycle 1 Pass 1 IDiag 1: 436 E= -382.308266602014 437 DIIS: error= 5.98D-09 at cycle 1 NSaved= 1. 438 NSaved= 1 IEnMin= 1 EnMin= -382.308266602014 IErMin= 1 ErrMin= 5.98D-09 439 ErrMax= 5.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 1.54D-15 440 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 441 Coeff-Com: 0.100D+01 442 Coeff: 0.100D+01 443 Gap= 0.191 Goal= None Shift= 0.000 444 RMSDP=1.87D-09 MaxDP=2.98D-08 OVMax= 1.76D-08 445 446 SCF Done: E(RB3LYP) = -382.308266602 A.U. after 1 cycles 447 NFock= 1 Conv=0.19D-08 -V/T= 2.0172 448 KE= 3.758473006349D+02 PE=-1.776406417466D+03 EE= 5.723556355860D+02 449 Leave Link 502 at Wed Apr 4 10:49:20 2018, MaxMem= 805306368 cpu: 1.8 elap: 0.3 450 (Enter /software/Gaussian16/g16_sse4/g16/l801.exe) 451 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 452 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 453 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 454 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 455 Largest valence mixing into a core orbital is 2.34D-04 456 Largest core mixing into a valence orbital is 2.73D-04 457 Range of M.O.s used for correlation: 11 60 458 NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0 459 NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25 460 Leave Link 801 at Wed Apr 4 10:49:20 2018, MaxMem= 805306368 cpu: 1.0 elap: 0.2 461 (Enter /software/Gaussian16/g16_sse4/g16/l914.exe) 462 RHF ground state 463 Keep R1, R2, and R3 ints in memory in symmetry-blocked form, NReq=11791761. 464 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 465 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 466 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 467 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 468 Petite list used in FoFCou. 469 MDV= 805306368 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T 470 Making orbital integer symmetry assigments: 471 Orbital symmetries: 472 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 473 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 474 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 475 (AG) (BG) (AU) (BG) (BG) 476 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 477 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 478 (AG) (AG) (BU) (AG) (BU) 479 20 initial guesses have been made. 480 Convergence on wavefunction: 0.001000000000000 481 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. 482 Max sub-space: 2000 roots to seek: 20 dimension of matrix: 1250 483 Iteration 1 Dimension 20 NMult 0 NNew 20 484 CISAX will form 20 AO SS matrices at one time. 485 NMat= 20 NSing= 20 JSym2X=-1. 486 New state 1 was old state 2 487 New state 2 was old state 1 488 New state 3 was old state 4 489 New state 4 was old state 3 490 New state 5 was old state 8 491 Excitation Energies [eV] at current iteration: 492 Root 1 : 5.352711065082152 493 Root 2 : 5.877801319829098 494 Root 3 : 6.247689476223817 495 Root 4 : 7.151315399779798 496 Root 5 : 7.422316875618248 497 Root 6 : 7.630357163916529 498 Root 7 : 7.700687257637269 499 Root 8 : 7.878699621175850 500 Root 9 : 8.123558171152549 501 Root 10 : 8.355092815864163 502 Root 11 : 8.454736657617930 503 Root 12 : 8.786280490693009 504 Root 13 : 8.880003861916885 505 Root 14 : 8.961093494572520 506 Root 15 : 9.111147541356836 507 Root 16 : 9.285260082523589 508 Root 17 : 9.710487591220829 509 Root 18 : 10.623226970241480 510 Root 19 : 11.276809076908600 511 Root 20 : 11.849353329797420 512 Iteration 2 Dimension 30 NMult 20 NNew 10 513 CISAX will form 10 AO SS matrices at one time. 514 NMat= 10 NSing= 10 JSym2X=-1. 515 Root 1 not converged, maximum delta is 0.177149261014065 516 Root 2 not converged, maximum delta is 0.151701902286697 517 Root 3 not converged, maximum delta is 0.050376090117689 518 Root 4 not converged, maximum delta is 0.101430386646348 519 Root 5 not converged, maximum delta is 0.047085520724515 520 Excitation Energies [eV] at current iteration: 521 Root 1 : 5.337024180065624 Change is -0.015686885016529 522 Root 2 : 5.386507952193271 Change is -0.491293367635827 523 Root 3 : 6.218061675778404 Change is -0.029627800445413 524 Root 4 : 6.778871524712553 Change is -0.372443875067245 525 Root 5 : 7.417273273932258 Change is -0.005043601685990 526 Iteration 3 Dimension 40 NMult 30 NNew 10 527 CISAX will form 10 AO SS matrices at one time. 528 NMat= 10 NSing= 10 JSym2X=-1. 529 Root 1 not converged, maximum delta is 0.055833895670505 530 Root 2 not converged, maximum delta is 0.048907616279799 531 Root 3 not converged, maximum delta is 0.008985397612624 532 Root 4 not converged, maximum delta is 0.005969356234590 533 Root 5 not converged, maximum delta is 0.099991835249158 534 Excitation Energies [eV] at current iteration: 535 Root 1 : 5.335219825926877 Change is -0.001804354138748 536 Root 2 : 5.375235104539226 Change is -0.011272847654045 537 Root 3 : 6.215235029990763 Change is -0.002826645787640 538 Root 4 : 6.773243790859896 Change is -0.005627733852657 539 Root 5 : 7.414011023004681 Change is -0.003262250927577 540 Iteration 4 Dimension 50 NMult 40 NNew 10 541 CISAX will form 10 AO SS matrices at one time. 542 NMat= 10 NSing= 10 JSym2X=-1. 543 Root 1 not converged, maximum delta is 0.003735569536044 544 Root 2 not converged, maximum delta is 0.003149028158504 545 Root 3 has converged. 546 Root 4 has converged. 547 Root 5 not converged, maximum delta is 0.048727488093883 548 Excitation Energies [eV] at current iteration: 549 Root 1 : 5.335102334368093 Change is -0.000117491558783 550 Root 2 : 5.374638883714751 Change is -0.000596220824475 551 Root 3 : 6.215154055931680 Change is -0.000080974059084 552 Root 4 : 6.773155311468752 Change is -0.000088479391144 553 Root 5 : 7.412549377219491 Change is -0.001461645785190 554 Iteration 5 Dimension 56 NMult 50 NNew 6 555 CISAX will form 6 AO SS matrices at one time. 556 NMat= 6 NSing= 6 JSym2X=-1. 557 Root 1 has converged. 558 Root 2 has converged. 559 Root 3 has converged. 560 Root 4 has converged. 561 Root 5 not converged, maximum delta is 0.004187377881441 562 Excitation Energies [eV] at current iteration: 563 Root 1 : 5.335100083352854 Change is -0.000002251015239 564 Root 2 : 5.374627734795044 Change is -0.000011148919708 565 Root 3 : 6.215153542273579 Change is -0.000000513658101 566 Root 4 : 6.773154911416974 Change is -0.000000400051779 567 Root 5 : 7.412444082223189 Change is -0.000105294996303 568 Iteration 6 Dimension 58 NMult 56 NNew 2 569 CISAX will form 2 AO SS matrices at one time. 570 NMat= 2 NSing= 2 JSym2X=-1. 571 Root 1 has converged. 572 Root 2 has converged. 573 Root 3 has converged. 574 Root 4 has converged. 575 Root 5 has converged. 576 Excitation Energies [eV] at current iteration: 577 Root 1 : 5.335100083352870 Change is 0.000000000000016 578 Root 2 : 5.374627734795135 Change is 0.000000000000091 579 Root 3 : 6.215153464504292 Change is -0.000000077769287 580 Root 4 : 6.773154911416974 Change is 0.000000000000000 581 Root 5 : 7.412437502904981 Change is -0.000006579318208 582 Convergence achieved on expansion vectors. 583 *********************************************************************** 584 Excited states from <AA,BB:AA,BB> singles matrix: 585 *********************************************************************** 586 587 1PDM for each excited state written to RWF 633 588 Ground to excited state transition densities written to RWF 633 589 Ground to excited state transition electric dipole moments (Au): 590 state X Y Z Dip. S. Osc. 591 1 0.1090 -1.1375 0.0000 1.3058 0.1707 592 2 0.0386 2.2686 0.0000 5.1481 0.6779 593 3 0.0000 -0.0000 0.0000 0.0000 0.0000 594 4 -0.9489 0.4246 -0.0000 1.0807 0.1793 595 5 -0.0000 0.0000 -0.0000 0.0000 0.0000 596 Ground to excited state transition velocity dipole moments (Au): 597 state X Y Z Dip. S. Osc. 598 1 -0.0175 0.1473 -0.0000 0.0220 0.0748 599 2 -0.0046 -0.2948 -0.0000 0.0869 0.2933 600 3 -0.0000 -0.0000 -0.0000 0.0000 0.0000 601 4 0.1491 -0.0595 0.0000 0.0258 0.0690 602 5 -0.0000 -0.0000 0.0000 0.0000 0.0000 603 Ground to excited state transition magnetic dipole moments (Au): 604 state X Y Z 605 1 0.0000 -0.0000 -0.0000 606 2 -0.0000 0.0000 0.0000 607 3 0.0000 -0.0000 0.1267 608 4 0.0000 -0.0000 -0.0000 609 5 0.0000 -0.0000 -0.5227 610 Ground to excited state transition velocity quadrupole moments (Au): 611 state XX YY ZZ XY XZ YZ 612 1 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 613 2 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 614 3 -0.0397 0.4532 -0.0000 -0.0768 0.0000 -0.0000 615 4 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 616 5 0.1362 -1.1402 -0.0002 0.1215 0.0000 -0.0000 617 <0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0> 618 Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) 619 state XX YY ZZ R(velocity) E-M Angle 620 1 -0.0000 0.0000 -0.0000 -0.0000 90.00 621 2 -0.0000 -0.0000 -0.0000 -0.0000 90.00 622 3 -0.0000 -0.0000 0.0000 -0.0000 90.00 623 4 0.0000 -0.0000 0.0000 0.0000 90.00 624 5 -0.0000 -0.0000 0.0000 -0.0000 90.00 625 1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*] 626 Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) 627 state XX YY ZZ R(length) 628 1 -0.0000 -0.0000 0.0000 -0.0000 629 2 0.0000 -0.0000 -0.0000 -0.0000 630 3 -0.0000 -0.0000 -0.0000 -0.0000 631 4 0.0000 0.0000 -0.0000 0.0000 632 5 0.0000 0.0000 -0.0000 -0.0000 633 1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au) 634 state X Y Z Dip. S. Osc.(frdel) 635 1 -0.0019 -0.1676 -0.0000 0.1695 0.1130 636 2 -0.0002 -0.6687 -0.0000 0.6689 0.4459 637 3 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 638 4 -0.1415 -0.0253 -0.0000 0.1668 0.1112 639 5 0.0000 -0.0000 -0.0000 0.0000 0.0000 640 641 Excitation energies and oscillator strengths: 642 643 Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1707 <S**2>=0.000 644 32 -> 37 -0.04468 645 32 -> 39 -0.01258 646 33 -> 38 0.01876 647 34 -> 36 0.48145 648 34 -> 37 0.03735 649 34 -> 39 0.02694 650 35 -> 36 -0.31081 651 35 -> 37 0.40999 652 35 <- 36 0.03731 653 35 <- 37 0.01303 654 This state for optimization and/or second-order correction. 655 Total Energy, E(TD-HF/TD-DFT) = -382.112205281 656 Copying the excited state density for this state as the 1-particle RhoCI density. 657 658 Excited State 2: Singlet-BU 5.3746 eV 230.68 nm f=0.6779 <S**2>=0.000 659 21 -> 44 -0.01025 660 23 -> 45 -0.01117 661 26 -> 50 0.01328 662 26 -> 57 -0.01012 663 28 -> 40 0.01887 664 29 -> 51 0.01507 665 30 -> 42 -0.01263 666 30 -> 52 -0.01248 667 31 -> 42 0.01378 668 31 -> 43 -0.01070 669 31 -> 52 0.01207 670 31 -> 55 -0.01178 671 32 -> 37 -0.02361 672 32 -> 39 0.02886 673 33 -> 38 -0.04013 674 34 -> 36 0.26014 675 34 -> 37 -0.05980 676 35 -> 36 0.63204 677 35 -> 37 0.17412 678 28 <- 40 0.01189 679 32 <- 39 0.01388 680 33 <- 38 -0.02081 681 34 <- 37 -0.01062 682 35 <- 36 -0.07878 683 684 Excited State 3: Singlet-AG 6.2152 eV 199.49 nm f=0.0000 <S**2>=0.000 685 32 -> 38 0.02746 686 32 -> 40 0.01177 687 33 -> 36 0.56420 688 33 -> 39 0.04628 689 35 -> 38 -0.42276 690 35 <- 38 -0.01377 691 692 Excited State 4: Singlet-BU 6.7732 eV 183.05 nm f=0.1793 <S**2>=0.000 693 17 -> 46 -0.01179 694 19 -> 42 0.01412 695 22 -> 53 -0.01025 696 23 -> 48 -0.01458 697 23 -> 51 0.01045 698 25 -> 51 0.01919 699 26 -> 48 -0.01824 700 26 -> 50 0.01120 701 26 -> 51 0.01238 702 29 -> 53 0.01089 703 30 -> 42 -0.01859 704 30 -> 43 0.01211 705 30 -> 49 0.01311 706 30 -> 52 -0.01568 707 30 -> 54 0.01374 708 31 -> 46 -0.01085 709 31 -> 47 -0.01283 710 31 -> 54 -0.01343 711 31 -> 55 0.01377 712 31 -> 60 -0.01328 713 32 -> 37 0.14582 714 33 -> 38 -0.02316 715 34 -> 36 -0.42637 716 34 -> 37 -0.01765 717 34 -> 39 0.11818 718 35 -> 36 0.02943 719 35 -> 37 0.53278 720 25 <- 51 0.01042 721 32 <- 37 0.02932 722 34 <- 36 0.05519 723 34 <- 39 0.02884 724 35 <- 37 -0.05283 725 726 Excited State 5: Singlet-AG 7.4124 eV 167.27 nm f=0.0000 <S**2>=0.000 727 32 -> 38 0.04347 728 33 -> 36 -0.15362 729 33 -> 37 0.56083 730 33 -> 39 -0.03018 731 34 -> 38 0.34276 732 34 -> 40 0.01763 733 35 -> 38 -0.20320 734 33 <- 36 0.02346 735 35 <- 38 0.02279 736 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 5 LETran= 100. 737 Leave Link 914 at Wed Apr 4 10:49:25 2018, MaxMem= 805306368 cpu: 36.7 elap: 4.6 738 (Enter /software/Gaussian16/g16_sse4/g16/l601.exe) 739 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. 740 741 ********************************************************************** 742 743 Population analysis using the SCF density. 744 745 ********************************************************************** 746 747 Orbital symmetries: 748 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 749 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 750 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 751 (AG) (BG) (AU) (BG) (BG) 752 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 753 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 754 (AG) (AG) (BU) (AG) (BU) 755 The electronic state is 1-AG. 756 Alpha occ. eigenvalues -- -10.02022 -10.02017 -10.00811 -10.00811 -10.00679 757 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 758 Alpha occ. eigenvalues -- -0.80951 -0.75398 -0.71797 -0.69979 -0.66751 759 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53166 -0.51018 -0.45745 760 Alpha occ. eigenvalues -- -0.43936 -0.41061 -0.39795 -0.39607 -0.37397 761 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29279 762 Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21245 -0.19505 -0.15308 763 Alpha virt. eigenvalues -- 0.03742 0.09037 0.11061 0.18220 0.27253 764 Alpha virt. eigenvalues -- 0.33223 0.34074 0.37937 0.38145 0.41097 765 Alpha virt. eigenvalues -- 0.41196 0.42674 0.43962 0.45274 0.47826 766 Alpha virt. eigenvalues -- 0.52626 0.54580 0.57601 0.59946 0.62500 767 Alpha virt. eigenvalues -- 0.63968 0.68283 0.71722 0.77955 0.79458 768 Condensed to atoms (all electrons): 769 1 2 3 4 5 6 770 1 C 4.778685 0.488314 -0.027151 -0.009775 -0.026978 -0.024563 771 2 C 0.488314 4.810697 0.508964 -0.026978 -0.010504 0.387886 772 3 C -0.027151 0.508964 4.815051 0.488803 -0.030714 -0.025273 773 4 C -0.009775 -0.026978 0.488803 4.778685 0.488314 0.001331 774 5 C -0.026978 -0.010504 -0.030714 0.488314 4.810697 0.000032 775 6 H -0.024563 0.387886 -0.025273 0.001331 0.000032 0.586976 776 7 H 0.001335 -0.025216 0.387929 -0.025299 0.001342 -0.003828 777 8 H 0.001331 0.000032 0.001347 -0.024563 0.387886 0.000002 778 9 C 0.000016 0.000818 -0.028764 0.411854 -0.024069 -0.000015 779 10 C 0.000000 -0.000007 0.000680 -0.023790 -0.003966 0.000000 780 11 H -0.000000 -0.000000 0.000012 -0.003531 -0.000561 0.000000 781 12 H -0.000001 0.000022 -0.003961 -0.026065 0.001086 -0.000002 782 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 -0.000000 783 14 C 0.411854 -0.024069 0.000749 0.000016 0.000818 -0.003039 784 15 H -0.026065 0.001086 -0.000017 -0.000001 0.000022 0.000019 785 16 C -0.023790 -0.003966 0.000015 0.000000 -0.000007 -0.000606 786 17 H -0.003531 -0.000561 -0.000012 -0.000000 -0.000000 0.000562 787 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 788 19 C 0.488803 -0.030714 -0.011069 -0.027151 0.508964 0.001347 789 20 H -0.025299 0.001342 0.000039 0.001335 -0.025216 -0.000034 790 7 8 9 10 11 12 791 1 C 0.001335 0.001331 0.000016 0.000000 -0.000000 -0.000001 792 2 C -0.025216 0.000032 0.000818 -0.000007 -0.000000 0.000022 793 3 C 0.387929 0.001347 -0.028764 0.000680 0.000012 -0.003961 794 4 C -0.025299 -0.024563 0.411854 -0.023790 -0.003531 -0.026065 795 5 C 0.001342 0.387886 -0.024069 -0.003966 -0.000561 0.001086 796 6 H -0.003828 0.000002 -0.000015 0.000000 0.000000 -0.000002 797 7 H 0.588887 -0.000034 -0.003902 0.000029 0.000001 0.001033 798 8 H -0.000034 0.586976 -0.003039 -0.000606 0.000562 0.000019 799 9 C -0.003902 -0.003039 4.798265 0.586090 -0.023812 0.386251 800 10 C 0.000029 -0.000606 0.586090 4.849821 0.385946 -0.027666 801 11 H 0.000001 0.000562 -0.023812 0.385946 0.586748 0.002044 802 12 H 0.001033 0.000019 0.386251 -0.027666 0.002044 0.595464 803 13 H -0.000002 -0.000017 -0.024048 0.388265 -0.023726 -0.005093 804 14 C -0.000014 -0.000015 0.000000 -0.000000 0.000000 -0.000000 805 15 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 806 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 807 17 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 808 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 809 19 C 0.000039 -0.025273 0.000749 0.000015 -0.000012 -0.000017 810 20 H 0.000002 -0.003828 -0.000014 0.000000 0.000002 0.000000 811 13 14 15 16 17 18 812 1 C 0.000000 0.411854 -0.026065 -0.023790 -0.003531 0.001320 813 2 C 0.000000 -0.024069 0.001086 -0.003966 -0.000561 0.000018 814 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 815 4 C 0.001320 0.000016 -0.000001 0.000000 -0.000000 0.000000 816 5 C 0.000018 0.000818 0.000022 -0.000007 -0.000000 0.000000 817 6 H -0.000000 -0.003039 0.000019 -0.000606 0.000562 -0.000017 818 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 -0.000000 819 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 -0.000000 820 9 C -0.024048 0.000000 -0.000000 -0.000000 0.000000 -0.000000 821 10 C 0.388265 -0.000000 0.000000 -0.000000 0.000000 0.000000 822 11 H -0.023726 0.000000 -0.000000 0.000000 -0.000000 0.000000 823 12 H -0.005093 -0.000000 0.000000 0.000000 -0.000000 -0.000000 824 13 H 0.583955 -0.000000 -0.000000 0.000000 0.000000 -0.000000 825 14 C -0.000000 4.798265 0.386251 0.586090 -0.023812 -0.024048 826 15 H -0.000000 0.386251 0.595464 -0.027666 0.002044 -0.005093 827 16 C 0.000000 0.586090 -0.027666 4.849821 0.385946 0.388265 828 17 H 0.000000 -0.023812 0.002044 0.385946 0.586748 -0.023726 829 18 H -0.000000 -0.024048 -0.005093 0.388265 -0.023726 0.583955 830 19 C 0.000000 -0.028764 -0.003961 0.000680 0.000012 -0.000016 831 20 H -0.000000 -0.003902 0.001033 0.000029 0.000001 -0.000002 832 19 20 833 1 C 0.488803 -0.025299 834 2 C -0.030714 0.001342 835 3 C -0.011069 0.000039 836 4 C -0.027151 0.001335 837 5 C 0.508964 -0.025216 838 6 H 0.001347 -0.000034 839 7 H 0.000039 0.000002 840 8 H -0.025273 -0.003828 841 9 C 0.000749 -0.000014 842 10 C 0.000015 0.000000 843 11 H -0.000012 0.000002 844 12 H -0.000017 0.000000 845 13 H 0.000000 -0.000000 846 14 C -0.028764 -0.003902 847 15 H -0.003961 0.001033 848 16 C 0.000680 0.000029 849 17 H 0.000012 0.000001 850 18 H -0.000016 -0.000002 851 19 C 4.815051 0.387929 852 20 H 0.387929 0.588887 853 Mulliken charges: 854 1 855 1 C -0.004504 856 2 C -0.077163 857 3 C -0.076614 858 4 C -0.004504 859 5 C -0.077163 860 6 H 0.079223 861 7 H 0.077694 862 8 H 0.079223 863 9 C -0.076380 864 10 C -0.154812 865 11 H 0.076327 866 12 H 0.076884 867 13 H 0.079344 868 14 C -0.076380 869 15 H 0.076884 870 16 C -0.154812 871 17 H 0.076327 872 18 H 0.079344 873 19 C -0.076614 874 20 H 0.077694 875 Sum of Mulliken charges = -0.00000 876 Mulliken charges with hydrogens summed into heavy atoms: 877 1 878 1 C -0.004504 879 2 C 0.002060 880 3 C 0.001080 881 4 C -0.004504 882 5 C 0.002060 883 9 C 0.000505 884 10 C 0.000859 885 14 C 0.000505 886 16 C 0.000859 887 19 C 0.001080 888 Electronic spatial extent (au): <R**2>= 1861.7945 889 Charge= 0.0000 electrons 890 Dipole moment (field-independent basis, Debye): 891 X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 892 Quadrupole moment (field-independent basis, Debye-Ang): 893 XX= -50.2214 YY= -50.7163 ZZ= -58.6254 894 XY= 0.0592 XZ= -0.0000 YZ= -0.0000 895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): 896 XX= 2.9663 YY= 2.4714 ZZ= -5.4377 897 XY= 0.0592 XZ= -0.0000 YZ= -0.0000 898 Octapole moment (field-independent basis, Debye-Ang**2): 899 XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 900 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 901 YYZ= -0.0000 XYZ= -0.0000 902 Hexadecapole moment (field-independent basis, Debye-Ang**3): 903 XXXX= -330.0839 YYYY= -1862.0830 ZZZZ= -47.6115 XXXY= -13.8278 904 XXXZ= -0.0000 YYYX= -8.0698 YYYZ= -0.0000 ZZZX= -0.0000 905 ZZZY= -0.0000 XXYY= -367.7292 XXZZ= -72.2575 YYZZ= -367.5501 906 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.8273 907 N-N= 4.458952146435D+02 E-N=-1.776406417193D+03 KE= 3.758473006349D+02 908 Symmetry AG KE= 1.814054557324D+02 909 Symmetry BG KE= 7.823289114860D+00 910 Symmetry AU KE= 4.696944385764D+00 911 Symmetry BU KE= 1.819216114019D+02 912 Leave Link 601 at Wed Apr 4 10:49:25 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0 913 (Enter /software/Gaussian16/g16_sse4/g16/l9999.exe) 914 Electronic transition elements 915 1 2 3 4 5 916 1 -0.382112D+03 -0.382111D+03 -0.382080D+03 -0.382059D+03 -0.382036D+03 917 2 0.111860D+01 -0.215492D+01 0.000000D+00 -0.687171D+00 0.000000D+00 918 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 919 4 0.233579D+00 -0.710238D+00 0.000000D+00 0.780039D+00 0.000000D+00 920 5 -0.145872D+00 0.280111D+00 0.000000D+00 0.101061D+00 0.000000D+00 921 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 922 7 -0.270184D-01 0.919054D-01 0.000000D+00 -0.124766D+00 0.000000D+00 923 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 924 9 0.000000D+00 0.000000D+00 0.126664D+00 0.000000D+00 -0.522680D+00 925 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 926 11 0.000000D+00 0.000000D+00 0.453294D+00 0.000000D+00 -0.109661D+01 927 12 0.000000D+00 0.000000D+00 -0.116711D-04 0.000000D+00 -0.191151D-03 928 13 0.000000D+00 0.000000D+00 -0.398078D-01 0.000000D+00 0.926409D-01 929 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 930 15 0.000000D+00 0.000000D+00 0.763999D-01 0.000000D+00 -0.261739D+00 931 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 932 933 Test job not archived. 934 1\1\GINC-QNODE4205\SP\RB3LYP TD-FC\STO-3G\C10H10\ASR731\04-Apr-2018\0\ 935 \#p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2)\\T 936 itle Card Required\\0,1\C,0,-0.0758620095,0.,0.026976172\C,0,-0.004524 937 9089,0.,1.4463590272\C,0,1.233736384,0.,2.1041846497\C,0,2.4572888655, 938 0.,1.3787460974\C,0,2.3859517648,0.,-0.0406367578\H,0,-0.92877965,0.,2 939 .038369764\H,0,1.2651436192,0.,3.2023768764\H,0,3.3102065059,0.,-0.632 940 6474946\C,0,3.7521118658,0.,2.1312678481\C,0,4.9873358742,0.,1.6008975 941 806\H,0,5.1666218259,0.,0.5196515525\H,0,3.6423310639,0.,3.2262049273\ 942 H,0,5.8793519852,0.,2.2381007064\C,0,-1.3706850098,0.,-0.7255455787\H, 943 0,-1.2609042079,0.,-1.820482658\C,0,-2.6059090183,0.,-0.1951753113\H,0 944 ,-2.78519497,0.,0.8860707169\H,0,-3.4979251292,0.,-0.832378437\C,0,1.1 945 47690472,0.,-0.6984623803\H,0,1.1162832367,0.,-1.796654607\\Version=ES 946 64L-G16RevA.03\State=1-AG\HF=-382.3082666\RMSD=1.870e-09\PG=C02H [SGH( 947 C10H10)]\\@ 948 949 950 THE CAUTIOUS SELDOM ERR...CONFUCIUS 951 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. 952 Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. 953 File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 16 Scr= 1 954 Normal termination of Gaussian 16 at Wed Apr 4 10:49:25 2018. 955