1----- GAMESS execution script 'rungms' ----- 2This job is running on host jordan-wkst2 3under operating system Linux at Mon 05 Aug 2019 12:54:31 PM EDT 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6tmpfs 5053572 8868 5044704 1% /tmp 7GAMESS temporary binary files will be written to /tmp 8GAMESS supplementary output files will be written to /home/shiv/.gamess 9Copying input file dvb_gopt_a.inp to your run's scratch directory... 10cp dvb_gopt_a.inp /tmp/dvb_gopt_a.F05 11unset echo 12 13Assuming a single but multicore node. 14 15/opt/gamess/ddikick.x /opt/gamess/gamess.00.x dvb_gopt_a -ddi 1 4 jordan-wkst2:cpus=4 -scr /tmp 16 17 Distributed Data Interface kickoff program. 18 Initiating 4 compute processes on 1 nodes to run the following command: 19 /opt/gamess/gamess.00.x dvb_gopt_a 20 21 ****************************************************** 22 * GAMESS VERSION = 30 SEP 2018 (R3) * 23 * FROM IOWA STATE UNIVERSITY * 24 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 25 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 26 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 27 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 28 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 29 **************** 64 BIT LINUX VERSION **************** 30 31 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 32 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 33 CONTRIBUTIONS TO THE CODE: 34 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 35 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 36 COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, 37 WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 38 TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, 39 MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, 40 DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, 41 TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, 42 MIKE PAK, BUU PHAM, 43 SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 44 TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, 45 PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV 46 47 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 48 IOWA STATE UNIVERSITY: 49 JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 50 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 51 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 52 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 53 UNIVERSITY OF AARHUS: FRANK JENSEN 54 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 55 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 56 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 57 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 58 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 59 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 60 MIE UNIVERSITY: HIROAKI UMEDA 61 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 62 MICHIGAN STATE UNIVERSITY: 63 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 64 WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH 65 UNIVERSITY OF MINNESOTA: 66 YINAN SHU 67 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 68 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 69 OLIVIER QUINET, BENOIT CHAMPAGNE 70 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 71 INSTITUTE FOR MOLECULAR SCIENCE: 72 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 73 UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN 74 KYUSHU UNIVERSITY: 75 HARUYUKI NAKANO, 76 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 77 HIROTOSHI MORI AND EISAKU MIYOSHI 78 PENNSYLVANIA STATE UNIVERSITY: 79 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 80 SHARON HAMMES-SCHIFFER 81 WASEDA UNIVERSITY: 82 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 83 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, 84 YUYA NAKAJIMA, HIROMI NAKAI 85 NANJING UNIVERSITY: SHUHUA LI 86 UNIVERSITY OF NEBRASKA: 87 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 88 UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE 89 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 90 MARIA BARYSZ 91 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN 92 TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA 93 NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE 94 MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV 95 A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: 96 IGOR S. GERASIMOV 97 98 99 PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES. 100 101 EXECUTION OF GAMESS BEGUN Mon Aug 5 12:54:31 2019 102 103 ECHO OF THE FIRST FEW INPUT CARDS - 104 INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS 105 INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF DFTTYP=B3LYP 106 INPUT CARD> AIMPAC=.t. $END 107 INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=40 $END 108 INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END 109 INPUT CARD> $GUESS GUESS=HUCKEL $END 110 INPUT CARD> $DATA 111 INPUT CARD>divinylbenzene 112 INPUT CARD> cnh 2 113 INPUT CARD> 114 INPUT CARD> C 6 -1.4152533224 0.2302217854 0.0000000000 115 INPUT CARD> C 6 1.4152533224 -0.2302217854 0.0000000000 116 INPUT CARD> C 6 -0.4951331558 1.3144608674 0.0000000000 117 INPUT CARD> C 6 0.4951331558 -1.3144608674 0.0000000000 118 INPUT CARD> C 6 0.8894090436 1.0909493743 0.0000000000 119 INPUT CARD> C 6 -0.8894090436 -1.0909493743 0.0000000000 120 INPUT CARD> H 1 -0.8795511985 2.3437343748 0.0000000000 121 INPUT CARD> H 1 0.8795511985 -2.3437343748 0.0000000000 122 INPUT CARD> H 1 1.5779041557 1.9450061275 0.0000000000 123 INPUT CARD> H 1 -1.5779041557 -1.9450061275 0.0000000000 124 INPUT CARD> C 6 2.8845844962 -0.5210893778 0.0000000000 125 INPUT CARD> C 6 -2.8845844962 0.5210893778 0.0000000000 126 INPUT CARD> H 1 3.1403356810 -1.5919605685 0.0000000000 127 INPUT CARD> H 1 -3.1403356810 1.5919605685 0.0000000000 128 INPUT CARD> C 6 3.8800428103 0.3822535424 0.0000000000 129 INPUT CARD> C 6 -3.8800428103 -0.3822535424 0.0000000000 130 INPUT CARD> H 1 3.6946765858 1.4624389570 0.0000000000 131 INPUT CARD> H 1 -3.6946765858 -1.4624389570 0.0000000000 132 INPUT CARD> H 1 4.9316453546 0.0711049543 0.0000000000 133 INPUT CARD> H 1 -4.9316453546 -0.0711049543 0.0000000000 134 INPUT CARD>$END 135 1000000 WORDS OF MEMORY AVAILABLE 136 137 BASIS OPTIONS 138 ------------- 139 GBASIS=STO IGAUSS= 3 POLAR=NONE 140 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 141 NPFUNC= 0 DIFFS= F BASNAM= 142 143 144 RUN TITLE 145 --------- 146 divinylbenzene 147 148 THE POINT GROUP OF THE MOLECULE IS CNH 149 THE ORDER OF THE PRINCIPAL AXIS IS 2 150 151 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) 152 IXX= 109.440 IYY= 736.960 IZZ= 846.400 153 154 ATOM ATOMIC COORDINATES (BOHR) 155 CHARGE X Y Z 156 C 6.0 2.6723873767 -0.4474975755 0.0000000000 157 C 6.0 -2.6723873767 0.4474975755 0.0000000000 158 C 6.0 0.9240960654 -2.4882983238 0.0000000000 159 C 6.0 -0.9240960654 2.4882983238 0.0000000000 160 C 6.0 -1.6903153450 -2.0537513083 0.0000000000 161 C 6.0 1.6903153450 2.0537513083 0.0000000000 162 H 1.0 1.6414811999 -4.4367028535 0.0000000000 163 H 1.0 -1.6414811999 4.4367028535 0.0000000000 164 H 1.0 -2.9988792133 -3.6616122240 0.0000000000 165 H 1.0 2.9988792133 3.6616122240 0.0000000000 166 C 6.0 -5.4464326291 1.0100734457 0.0000000000 167 C 6.0 5.4464326291 -1.0100734457 0.0000000000 168 H 1.0 -5.9203094679 3.0359538093 0.0000000000 169 H 1.0 5.9203094679 -3.0359538093 0.0000000000 170 C 6.0 -7.3354999945 -0.6882242783 0.0000000000 171 C 6.0 7.3354999945 0.6882242783 0.0000000000 172 H 1.0 -6.9947119163 -2.7310867941 0.0000000000 173 H 1.0 6.9947119163 2.7310867941 0.0000000000 174 H 1.0 -9.3199827904 -0.0909969393 0.0000000000 175 H 1.0 9.3199827904 0.0909969393 0.0000000000 176 177 INTERNUCLEAR DISTANCES (ANGS.) 178 ------------------------------ 179 180 1 C 2 C 3 C 4 C 5 C 181 182 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 * 183 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 * 184 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 * 185 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 * 186 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000 187 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 * 188 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 * 189 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979 190 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 * 191 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171 192 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 * 193 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745 194 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960 195 14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702 196 15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574 197 16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930 198 17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 * 199 18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500 200 19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036 201 20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114 202 203 6 C 7 H 8 H 9 H 10 H 204 205 1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 * 206 2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619 207 3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060 208 4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 * 209 5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171 210 6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 * 211 7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263 212 8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 * 213 9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238 214 10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000 215 11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588 216 12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 * 217 13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298 218 14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944 219 15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073 220 16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 * 221 17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013 222 18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 * 223 19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121 224 20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555 225 226 11 C 12 C 13 H 14 H 15 C 227 228 1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782 229 2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 * 230 3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852 231 4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509 232 5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574 233 6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930 234 7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260 235 8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821 236 9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 * 237 10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073 238 11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 * 239 12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519 240 13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 * 241 14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406 242 15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000 243 16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535 244 17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 * 245 18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057 246 19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 * 247 20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430 248 249 16 C 17 H 18 H 19 H 20 H 250 251 1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791 252 2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929 253 3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418 254 4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925 255 5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114 256 6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036 257 7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877 258 8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796 259 9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121 260 10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555 261 11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721 262 12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 * 263 13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051 264 14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 * 265 15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430 266 16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 * 267 17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745 268 18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 * 269 19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159 270 20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000 271 272 * ... LESS THAN 3.000 273 274 275 ATOMIC BASIS SET 276 ---------------- 277 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 278 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 279 280 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 281 282 C 283 284 3 S 1 71.6168373 0.154328967295 285 3 S 2 13.0450963 0.535328142282 286 3 S 3 3.5305122 0.444634542185 287 288 4 L 4 2.9412494 -0.099967229187 0.155916274999 289 4 L 5 0.6834831 0.399512826089 0.607683718598 290 4 L 6 0.2222899 0.700115468880 0.391957393099 291 292 C 293 294 7 S 7 71.6168373 0.154328967295 295 7 S 8 13.0450963 0.535328142282 296 7 S 9 3.5305122 0.444634542185 297 298 8 L 10 2.9412494 -0.099967229187 0.155916274999 299 8 L 11 0.6834831 0.399512826089 0.607683718598 300 8 L 12 0.2222899 0.700115468880 0.391957393099 301 302 C 303 304 11 S 13 71.6168373 0.154328967295 305 11 S 14 13.0450963 0.535328142282 306 11 S 15 3.5305122 0.444634542185 307 308 12 L 16 2.9412494 -0.099967229187 0.155916274999 309 12 L 17 0.6834831 0.399512826089 0.607683718598 310 12 L 18 0.2222899 0.700115468880 0.391957393099 311 312 H 313 314 14 S 19 3.4252509 0.154328967295 315 14 S 20 0.6239137 0.535328142282 316 14 S 21 0.1688554 0.444634542185 317 318 H 319 320 16 S 22 3.4252509 0.154328967295 321 16 S 23 0.6239137 0.535328142282 322 16 S 24 0.1688554 0.444634542185 323 324 C 325 326 19 S 25 71.6168373 0.154328967295 327 19 S 26 13.0450963 0.535328142282 328 19 S 27 3.5305122 0.444634542185 329 330 20 L 28 2.9412494 -0.099967229187 0.155916274999 331 20 L 29 0.6834831 0.399512826089 0.607683718598 332 20 L 30 0.2222899 0.700115468880 0.391957393099 333 334 H 335 336 22 S 31 3.4252509 0.154328967295 337 22 S 32 0.6239137 0.535328142282 338 22 S 33 0.1688554 0.444634542185 339 340 C 341 342 25 S 34 71.6168373 0.154328967295 343 25 S 35 13.0450963 0.535328142282 344 25 S 36 3.5305122 0.444634542185 345 346 26 L 37 2.9412494 -0.099967229187 0.155916274999 347 26 L 38 0.6834831 0.399512826089 0.607683718598 348 26 L 39 0.2222899 0.700115468880 0.391957393099 349 350 H 351 352 28 S 40 3.4252509 0.154328967295 353 28 S 41 0.6239137 0.535328142282 354 28 S 42 0.1688554 0.444634542185 355 356 H 357 358 30 S 43 3.4252509 0.154328967295 359 30 S 44 0.6239137 0.535328142282 360 30 S 45 0.1688554 0.444634542185 361 362 TOTAL NUMBER OF BASIS SET SHELLS = 30 363 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 364 NUMBER OF ELECTRONS = 70 365 CHARGE OF MOLECULE = 0 366 SPIN MULTIPLICITY = 1 367 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 368 NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 369 TOTAL NUMBER OF ATOMS = 20 370 THE NUCLEAR REPULSION ENERGY IS 445.9370123699 371 372 SELECTED MURRAY-HANDY-LAMING RADIAL GRID 373 374 LEGACY BECKE'S FUZZY CELL METHOD 375 376 SELECTED ORIGINAL BECKE'S PARTITION FUNCTION 377 378 LEBEDEV GRID-BASED DFT OPTIONS 379 ------------------------------ 380 DFTTYP=B3LYP 381 NRAD = 96 NLEB = 302 382 NRAD0 = 24 NLEB0 = 110 383 SWOFF = 5.00E-03 (PURE SCF -> DFT) 384 SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) 385 THRESH= 0.00E+00 GTHRE= 1.00E+00 386 387 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F 388 389 $CONTRL OPTIONS 390 --------------- 391 SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN 392 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 393 DFTTYP=B3LYP TDDFT =NONE 394 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS 395 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 396 ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 397 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 398 NPRINT= 7 IREST = 0 GEOM =INPUT 399 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 400 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 401 402 $SYSTEM OPTIONS 403 --------------- 404 REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). 405 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 406 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 407 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. 408 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 409 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 410 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 411 412 ---------------- 413 PROPERTIES INPUT 414 ---------------- 415 416 MOMENTS FIELD POTENTIAL DENSITY 417 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 418 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 419 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 420 IEMINT= 0 IEFINT= 0 IEDINT= 0 421 MORB = 0 422 EXTRAPOLATION IN EFFECT 423 DIIS IN EFFECT 424 ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 425 426 ------------------------------- 427 INTEGRAL TRANSFORMATION OPTIONS 428 ------------------------------- 429 NWORD = 0 430 CUTOFF = 1.0E-09 MPTRAN = 0 431 DIRTRF = F AOINTS =DUP 432 433 ---------------------- 434 INTEGRAL INPUT OPTIONS 435 ---------------------- 436 NOPK = 1 NORDER= 0 SCHWRZ= T 437 438 ------------------------------------------ 439 THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 440 ------------------------------------------ 441 442 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 443 AG = 25 AU = 5 BU = 25 BG = 5 444 445 ..... DONE SETTING UP THE RUN ..... 446 CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 447 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 209.09% 448 449 450 ----------------------------- 451 STATIONARY POINT LOCATION RUN 452 ----------------------------- 453 454 OBTAINING INITIAL HESSIAN, HESS=GUESS 455 CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS 456 457 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE 458 METHOD =QA UPHESS =BFGS 459 NNEG = 0 NFRZ = 0 460 NSTEP = 40 IFOLOW = 1 461 HESS =GUESS RESTAR = F 462 IHREP = 0 HSSEND = F 463 NPRT = 0 NPUN = 0 464 OPTTOL = 1.000E-04 RMIN = 1.500E-03 465 RMAX = 1.000E-01 RLIM = 7.000E-02 466 DXMAX = 3.000E-01 PURIFY = F 467 MOVIE = F TRUPD = T 468 TRMAX = 5.000E-01 TRMIN = 5.000E-02 469 ITBMAT = 5 STPT = F 470 STSTEP = 1.000E-02 PROJCT= T 471 472 BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... 473 474 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 475 ATOM CHARGE X Y Z 476 ------------------------------------------------------------ 477 C 6.0 -1.4141666009 0.2368055361 0.0000000000 478 C 6.0 -0.4890106139 1.3167508623 0.0000000000 479 C 6.0 0.8944764246 1.0867984679 0.0000000000 480 H 1.0 -0.8686345061 2.3478022117 0.0000000000 481 H 1.0 1.5869386529 1.9376418845 0.0000000000 482 C 6.0 2.8821282368 -0.5345078875 0.0000000000 483 H 1.0 3.1328930789 -1.6065576856 0.0000000000 484 C 6.0 3.8817797089 0.3641926304 0.0000000000 485 H 1.0 3.7014424111 1.4452289971 0.0000000000 486 H 1.0 4.9319228560 0.0481535100 0.0000000000 487 COORDINATES OF ALL ATOMS ARE (ANGS) 488 ATOM CHARGE X Y Z 489 ------------------------------------------------------------ 490 C 6.0 1.4141666009 -0.2368055361 0.0000000000 491 C 6.0 -1.4141666009 0.2368055361 0.0000000000 492 C 6.0 0.4890106139 -1.3167508623 0.0000000000 493 C 6.0 -0.4890106139 1.3167508623 0.0000000000 494 C 6.0 -0.8944764246 -1.0867984679 0.0000000000 495 C 6.0 0.8944764246 1.0867984679 0.0000000000 496 H 1.0 0.8686345061 -2.3478022117 0.0000000000 497 H 1.0 -0.8686345061 2.3478022117 0.0000000000 498 H 1.0 -1.5869386529 -1.9376418845 0.0000000000 499 H 1.0 1.5869386529 1.9376418845 0.0000000000 500 C 6.0 -2.8821282368 0.5345078875 0.0000000000 501 C 6.0 2.8821282368 -0.5345078875 0.0000000000 502 H 1.0 -3.1328930789 1.6065576856 0.0000000000 503 H 1.0 3.1328930789 -1.6065576856 0.0000000000 504 C 6.0 -3.8817797089 -0.3641926304 0.0000000000 505 C 6.0 3.8817797089 0.3641926304 0.0000000000 506 H 1.0 -3.7014424111 -1.4452289971 0.0000000000 507 H 1.0 3.7014424111 1.4452289971 0.0000000000 508 H 1.0 -4.9319228560 -0.0481535100 0.0000000000 509 H 1.0 4.9319228560 0.0481535100 0.0000000000 510 511 ******************** 512 1 ELECTRON INTEGRALS 513 ******************** 514 ...... END OF ONE-ELECTRON INTEGRALS ...... 515 CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.2 ( 0.0 MIN) 516 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 208.33% 517 518 ------------- 519 GUESS OPTIONS 520 ------------- 521 GUESS =HUCKEL NORB = 0 NORDER= 0 522 MIX = F PRTMO = F PUNMO = F 523 TOLZ = 1.0E-08 TOLE = 1.0E-05 524 SYMDEN= F PURIFY= F 525 526 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 527 HUCKEL GUESS REQUIRES 53820 WORDS. 528 529 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 530 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). 531 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG 532 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU 533 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU 534 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG 535 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG 536 ...... END OF INITIAL ORBITAL SELECTION ...... 537 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.3 ( 0.0 MIN) 538 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 200.00% 539 540 ---------------------- 541 AO INTEGRAL TECHNOLOGY 542 ---------------------- 543 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 544 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 545 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 546 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 547 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 548 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 549 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 550 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 551 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 552 553 -------------------- 554 2 ELECTRON INTEGRALS 555 -------------------- 556 557 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. 558 STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. 559 TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. 560 SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 561 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 562 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 563 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 564 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 565 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 566 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 567 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 568 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1 569 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1 570 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1 571 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1 572 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1 573 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 2073 574 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 2073 575 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 3590 576 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 3590 577 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 7483 578 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 7483 579 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 7483 580 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC =10150 581 II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 8056 582 II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 8056 583 II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC =11809 584 II,JST,KST,LST = 24 1 1 1 NREC = 2 INTLOC =11809 585 II,JST,KST,LST = 25 1 1 1 NREC = 2 INTLOC =11809 586 II,JST,KST,LST = 26 1 1 1 NREC = 3 INTLOC = 1431 587 II,JST,KST,LST = 27 1 1 1 NREC = 4 INTLOC = 4931 588 II,JST,KST,LST = 28 1 1 1 NREC = 4 INTLOC = 4931 589 II,JST,KST,LST = 29 1 1 1 NREC = 4 INTLOC =14598 590 II,JST,KST,LST = 30 1 1 1 NREC = 4 INTLOC =14598 591 SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. 592 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 593 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 594 ...... END OF TWO-ELECTRON INTEGRALS ..... 595 CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 0.4 ( 0.0 MIN) 596 TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 195.45% 597 598 -------------------------- 599 R-B3LYP SCF CALCULATION 600 -------------------------- 601 602 NUCLEAR ENERGY = 445.9370123699 603 MAXIT = 30 NPUNCH= 2 604 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F 605 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 606 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 607 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 608 MEMORY REQUIRED FOR RHF ITERS= 708602 WORDS. 609 610 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 611 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 612 613 EXCHANGE FUNCTIONAL =B88&HFX 614 CORRELATION FUNCTIONAL=LYP88&VWN5 615 DFT THRESHOLD =.690E-08 616 GRID CHANGE THRESHOLD =.300E-03 617 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: 618 SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- 619 ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 620 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- 621 ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 622 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. 623 624 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 625 1 0 0 -379.4387732971 -379.4387732971 0.191911914 0.665502982 626 * * * INITIATING DIIS PROCEDURE * * * 627 2 1 0 -379.7614509534 -0.3226776563 0.050332246 0.036502078 628 3 2 0 -379.7682857286 -0.0068347752 0.016935169 0.010715896 629 4 3 0 -379.7688447701 -0.0005590416 0.006148565 0.005596005 630 5 4 0 -379.7689589026 -0.0001141325 0.001361835 0.001078739 631 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 632 * * * INITIATING DIIS PROCEDURE * * * 633 6 5 0 -382.0439700926 -2.2750111900 0.045542338 0.095737673 634 7 6 0 -382.0515864677 -0.0076163751 0.014678042 0.006138862 635 8 7 0 -382.0518251732 -0.0002387055 0.006628706 0.003081015 636 9 8 0 -382.0519124220 -0.0000872488 0.003369664 0.001952814 637 10 9 0 -382.0519243688 -0.0000119467 0.000448638 0.000326078 638 11 10 0 -382.0519245415 -0.0000001727 0.000181380 0.000111819 639 DFT CODE IS SWITCHING BACK TO THE FINE GRID 640 * * * INITIATING DIIS PROCEDURE * * * 641 12 11 0 -382.0506345809 0.0012899606 0.000365823 0.000421348 642 13 12 0 -382.0506352641 -0.0000006833 0.000203378 0.000077341 643 14 13 0 -382.0506352971 -0.0000000330 0.000194902 0.000091882 644 15 14 0 -382.0506353255 -0.0000000284 0.000078482 0.000043099 645 16 15 0 -382.0506353324 -0.0000000068 0.000008342 0.000006399 646 17 16 0 -382.0506353326 -0.0000000002 0.000000690 0.000000475 647 648 ----------------- 649 DENSITY CONVERGED 650 ----------------- 651 TIME TO FORM FOCK OPERATORS= 4.8 SECONDS ( 0.3 SEC/ITER) 652 TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) 653 654 FINAL R-B3LYP ENERGY IS -382.0506353326 AFTER 17 ITERATIONS 655 DFT EXCHANGE + CORRELATION ENERGY = -46.5262600805 656 TOTAL ELECTRON NUMBER = 69.9994041552 657 658 ------------ 659 EIGENVECTORS 660 ------------ 661 662 1 2 3 4 5 663 -10.0162 -10.0162 -10.0039 -10.0039 -10.0029 664 BU AG BU AG AG 665 1 C 1 S 0.699297 0.699293 -0.027509 0.027742 0.003166 666 2 C 1 S 0.031568 0.031360 0.004099 -0.004056 -0.000783 667 3 C 1 X -0.000908 -0.000632 0.004163 -0.004131 -0.000548 668 4 C 1 Y 0.000020 -0.000032 -0.000669 0.000654 -0.005256 669 5 C 1 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 670 6 C 2 S -0.699297 0.699293 0.027509 0.027742 0.003166 671 7 C 2 S -0.031568 0.031360 -0.004099 -0.004056 -0.000783 672 8 C 2 X -0.000908 0.000632 0.004163 0.004131 0.000548 673 9 C 2 Y 0.000020 0.000032 -0.000669 -0.000654 0.005256 674 10 C 2 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 675 11 C 3 S -0.018918 -0.019390 0.011741 -0.014708 -0.439511 676 12 C 3 S -0.007746 -0.006930 0.000679 -0.000684 -0.024454 677 13 C 3 X -0.002628 -0.002997 -0.000019 -0.000063 0.003664 678 14 C 3 Y -0.003534 -0.003322 0.000133 -0.000189 -0.001021 679 15 C 3 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 680 16 C 4 S 0.018918 -0.019390 -0.011741 -0.014708 -0.439511 681 17 C 4 S 0.007746 -0.006930 -0.000679 -0.000684 -0.024454 682 18 C 4 X -0.002628 0.002997 -0.000019 0.000063 -0.003664 683 19 C 4 Y -0.003534 0.003322 0.000133 0.000189 0.001021 684 20 C 4 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 685 21 C 5 S 0.019228 -0.019558 -0.009600 -0.011003 0.544803 686 22 C 5 S 0.007710 -0.006873 -0.000548 -0.000421 0.028105 687 23 C 5 X -0.001323 0.001753 -0.000096 0.000006 0.003239 688 24 C 5 Y 0.004169 -0.004069 -0.000129 -0.000211 -0.000074 689 25 C 5 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 690 26 C 6 S -0.019228 -0.019558 0.009600 -0.011003 0.544803 691 27 C 6 S -0.007710 -0.006873 0.000548 -0.000421 0.028105 692 28 C 6 X -0.001323 -0.001753 -0.000096 -0.000006 -0.003239 693 29 C 6 Y 0.004169 0.004069 -0.000129 0.000211 0.000074 694 30 C 6 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000 695 31 H 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END OF RHF CALCULATION ...... 1430 CPU 0: STEP CPU TIME= 5.58 TOTAL CPU TIME= 6.0 ( 0.1 MIN) 1431 TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 128.14% 1432 1433 --------------------------------------------------------------------- 1434 PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX 1435 --------------------------------------------------------------------- 1436 1437 ----------------- 1438 ENERGY COMPONENTS 1439 ----------------- 1440 1441 WAVEFUNCTION NORMALIZATION = 1.0000000000 1442 1443 ONE ELECTRON ENERGY = -1400.6402079571 1444 TWO ELECTRON ENERGY = 572.6525602546 1445 NUCLEAR REPULSION ENERGY = 445.9370123699 1446 ------------------ 1447 TOTAL ENERGY = -382.0506353326 1448 1449 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.6525602546 1450 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.4835013626 1451 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699 1452 ------------------ 1453 TOTAL POTENTIAL ENERGY = -757.8939287380 1454 TOTAL KINETIC ENERGY = 375.8432934055 1455 VIRIAL RATIO (V/T) = 2.0165157714 1456 1457 --------------------------------------- 1458 MULLIKEN AND LOWDIN POPULATION ANALYSES 1459 --------------------------------------- 1460 1461 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1462 1463 1 2 3 4 5 1464 1465 2.000000 2.000000 2.000000 2.000000 2.000000 1466 1467 1 0.999028 0.998916 0.000911 0.000942 -0.000569 1468 2 0.999028 0.998916 0.000911 0.000942 -0.000569 1469 3 -0.000015 0.000027 0.000279 0.000439 0.394640 1470 4 -0.000015 0.000027 0.000279 0.000439 0.394640 1471 5 0.000014 0.000048 0.000186 0.000245 0.606507 1472 6 0.000014 0.000048 0.000186 0.000245 0.606507 1473 7 0.000002 0.000001 0.000000 -0.000000 -0.000222 1474 8 0.000002 0.000001 0.000000 -0.000000 -0.000222 1475 9 0.000002 0.000001 -0.000000 -0.000000 -0.000358 1476 10 0.000002 0.000001 -0.000000 -0.000000 -0.000358 1477 11 0.000968 0.001005 1.000113 0.999864 0.000002 1478 12 0.000968 0.001005 1.000113 0.999864 0.000002 1479 13 0.000001 0.000001 -0.000625 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0.005635 0.003369 0.062673 0.005939 1524 8 0.017545 0.005635 0.003369 0.062673 0.005939 1525 9 0.017762 0.007529 0.001467 0.052594 0.015972 1526 10 0.017762 0.007529 0.001467 0.052594 0.015972 1527 11 0.074747 0.326156 0.356217 0.005920 0.151284 1528 12 0.074747 0.326156 0.356217 0.005920 0.151284 1529 13 0.006052 0.034403 0.039802 0.000772 0.008214 1530 14 0.006052 0.034403 0.039802 0.000772 0.008214 1531 15 0.020403 0.183766 0.350751 0.005121 0.274987 1532 16 0.020403 0.183766 0.350751 0.005121 0.274987 1533 17 0.001936 0.018201 0.037258 0.001627 0.034578 1534 18 0.001936 0.018201 0.037258 0.001627 0.034578 1535 19 0.000989 0.014508 0.038592 0.000513 0.048570 1536 20 0.000989 0.014508 0.038592 0.000513 0.048570 1537 1538 16 17 18 19 20 1539 1540 2.000000 2.000000 2.000000 2.000000 2.000000 1541 1542 1 0.196369 0.225215 0.086821 0.130393 0.093374 1543 2 0.196369 0.225215 0.086821 0.130393 0.093374 1544 3 0.124765 0.281589 0.048567 0.170453 0.144518 1545 4 0.124765 0.281589 0.048567 0.170453 0.144518 1546 5 0.157724 0.226753 0.048307 0.232498 0.096960 1547 6 0.157724 0.226753 0.048307 0.232498 0.096960 1548 7 0.001903 0.125518 0.009541 0.040341 0.063412 1549 8 0.001903 0.125518 0.009541 0.040341 0.063412 1550 9 0.054304 0.030279 0.013088 0.111802 0.029796 1551 10 0.054304 0.030279 0.013088 0.111802 0.029796 1552 11 0.173092 0.039437 0.260495 0.084061 0.201998 1553 12 0.173092 0.039437 0.260495 0.084061 0.201998 1554 13 0.031020 0.005194 0.118359 0.048862 0.079259 1555 14 0.031020 0.005194 0.118359 0.048862 0.079259 1556 15 0.162263 0.043100 0.242094 0.110129 0.177556 1557 16 0.162263 0.043100 0.242094 0.110129 0.177556 1558 17 0.052516 0.002052 0.108275 0.034436 0.111585 1559 18 0.052516 0.002052 0.108275 0.034436 0.111585 1560 19 0.046043 0.020863 0.064454 0.037025 0.001542 1561 20 0.046043 0.020863 0.064454 0.037025 0.001542 1562 1563 21 22 23 24 25 1564 1565 2.000000 2.000000 2.000000 2.000000 2.000000 1566 1567 1 0.125199 0.115274 0.216648 0.009280 0.036251 1568 2 0.125199 0.115274 0.216648 0.009280 0.036251 1569 3 0.126207 0.213559 0.046120 0.030283 0.351436 1570 4 0.126207 0.213559 0.046120 0.030283 0.351436 1571 5 0.097437 0.183509 0.204790 0.069633 0.258784 1572 6 0.097437 0.183509 0.204790 0.069633 0.258784 1573 7 0.032700 0.153413 0.003886 0.000042 0.178568 1574 8 0.032700 0.153413 0.003886 0.000042 0.178568 1575 9 0.010769 0.158187 0.052942 0.037543 0.133042 1576 10 0.010769 0.158187 0.052942 0.037543 0.133042 1577 11 0.212365 0.053975 0.107417 0.220283 0.014454 1578 12 0.212365 0.053975 0.107417 0.220283 0.014454 1579 13 0.081535 0.002344 0.000446 0.063579 0.000689 1580 14 0.081535 0.002344 0.000446 0.063579 0.000689 1581 15 0.191794 0.080453 0.208574 0.363012 0.018506 1582 16 0.191794 0.080453 0.208574 0.363012 0.018506 1583 17 0.016951 0.005263 0.137751 0.001351 0.007654 1584 18 0.016951 0.005263 0.137751 0.001351 0.007654 1585 19 0.105043 0.034023 0.021426 0.204994 0.000615 1586 20 0.105043 0.034023 0.021426 0.204994 0.000615 1587 1588 26 27 28 29 30 1589 1590 2.000000 2.000000 2.000000 2.000000 2.000000 1591 1592 1 0.163524 0.031819 0.343521 0.170281 0.213618 1593 2 0.163524 0.031819 0.343521 0.170281 0.213618 1594 3 0.169465 0.096461 0.269216 0.015789 0.225718 1595 4 0.169465 0.096461 0.269216 0.015789 0.225718 1596 5 0.117860 0.063578 0.268048 0.055281 0.151164 1597 6 0.117860 0.063578 0.268048 0.055281 0.151164 1598 7 0.000104 0.062673 0.000000 0.005028 0.000871 1599 8 0.000104 0.062673 0.000000 0.005028 0.000871 1600 9 0.005902 0.000193 0.000000 0.006651 0.131555 1601 10 0.005902 0.000193 0.000000 0.006651 0.131555 1602 11 0.203238 0.148354 0.093056 0.199646 0.164174 1603 12 0.203238 0.148354 0.093056 0.199646 0.164174 1604 13 0.056120 0.102855 0.000000 0.159122 0.010069 1605 14 0.056120 0.102855 0.000000 0.159122 0.010069 1606 15 0.208912 0.257356 0.026159 0.158328 0.054621 1607 16 0.208912 0.257356 0.026159 0.158328 0.054621 1608 17 0.007648 0.185810 0.000000 0.124758 0.006151 1609 18 0.007648 0.185810 0.000000 0.124758 0.006151 1610 19 0.067226 0.050901 0.000000 0.105117 0.042058 1611 20 0.067226 0.050901 0.000000 0.105117 0.042058 1612 1613 31 32 33 34 35 1614 1615 2.000000 2.000000 2.000000 2.000000 2.000000 1616 1617 1 0.224497 0.325261 0.000636 0.000076 0.323888 1618 2 0.224497 0.325261 0.000636 0.000076 0.323888 1619 3 0.128066 0.046455 0.078153 0.506336 0.101212 1620 4 0.128066 0.046455 0.078153 0.506336 0.101212 1621 5 0.209686 0.046847 0.076018 0.493371 0.116669 1622 6 0.209686 0.046847 0.076018 0.493371 0.116669 1623 7 0.150252 0.000000 0.000000 0.000000 0.000000 1624 8 0.150252 0.000000 0.000000 0.000000 0.000000 1625 9 0.050715 0.000000 0.000000 0.000000 0.000000 1626 10 0.050715 0.000000 0.000000 0.000000 0.000000 1627 11 0.079748 0.382010 0.415459 0.000000 0.107398 1628 12 0.079748 0.382010 0.415459 0.000000 0.107398 1629 13 0.076014 0.000000 0.000000 0.000000 0.000000 1630 14 0.076014 0.000000 0.000000 0.000000 0.000000 1631 15 0.033939 0.199427 0.429734 0.000217 0.350833 1632 16 0.033939 0.199427 0.429734 0.000217 0.350833 1633 17 0.029478 0.000000 0.000000 0.000000 0.000000 1634 18 0.029478 0.000000 0.000000 0.000000 0.000000 1635 19 0.017605 0.000000 0.000000 0.000000 0.000000 1636 20 0.017605 0.000000 0.000000 0.000000 0.000000 1637 1638 ----- POPULATIONS IN EACH AO ----- 1639 MULLIKEN LOWDIN 1640 1 C 1 S 1.99065 1.98480 1641 2 C 1 S 1.14616 1.04751 1642 3 C 1 X 0.92951 0.97549 1643 4 C 1 Y 0.94464 0.99596 1644 5 C 1 Z 0.99338 0.99247 1645 6 C 2 S 1.99065 1.98480 1646 7 C 2 S 1.14616 1.04751 1647 8 C 2 X 0.92951 0.97549 1648 9 C 2 Y 0.94464 0.99596 1649 10 C 2 Z 0.99338 0.99247 1650 11 C 3 S 1.99080 1.98530 1651 12 C 3 S 1.16016 1.04650 1652 13 C 3 X 0.95074 1.00346 1653 14 C 3 Y 0.97351 1.00689 1654 15 C 3 Z 1.00137 1.00169 1655 16 C 4 S 1.99080 1.98530 1656 17 C 4 S 1.16016 1.04650 1657 18 C 4 X 0.95074 1.00346 1658 19 C 4 Y 0.97351 1.00689 1659 20 C 4 Z 1.00137 1.00169 1660 21 C 5 S 1.99077 1.98525 1661 22 C 5 S 1.15797 1.04421 1662 23 C 5 X 0.96190 1.00752 1663 24 C 5 Y 0.96537 1.00576 1664 25 C 5 Z 1.00095 1.00136 1665 26 C 6 S 1.99077 1.98525 1666 27 C 6 S 1.15797 1.04421 1667 28 C 6 X 0.96190 1.00752 1668 29 C 6 Y 0.96537 1.00576 1669 30 C 6 Z 1.00095 1.00136 1670 31 H 7 S 0.92217 0.95790 1671 32 H 8 S 0.92217 0.95790 1672 33 H 9 S 0.92084 0.95636 1673 34 H 10 S 0.92084 0.95636 1674 35 C 11 S 1.99088 1.98539 1675 36 C 11 S 1.16299 1.04816 1676 37 C 11 X 0.93566 0.98650 1677 38 C 11 Y 0.98876 1.02154 1678 39 C 11 Z 0.99792 0.99730 1679 40 C 12 S 1.99088 1.98539 1680 41 C 12 S 1.16299 1.04816 1681 42 C 12 X 0.93566 0.98650 1682 43 C 12 Y 0.98876 1.02154 1683 44 C 12 Z 0.99792 0.99730 1684 45 H 13 S 0.92346 0.95907 1685 46 H 14 S 0.92346 0.95907 1686 47 C 15 S 1.99097 1.98568 1687 48 C 15 S 1.17796 1.04745 1688 49 C 15 X 0.98787 1.02542 1689 50 C 15 Y 0.99136 1.02578 1690 51 C 15 Z 1.00637 1.00718 1691 52 C 16 S 1.99097 1.98568 1692 53 C 16 S 1.17796 1.04745 1693 54 C 16 X 0.98787 1.02542 1694 55 C 16 Y 0.99136 1.02578 1695 56 C 16 Z 1.00637 1.00718 1696 57 H 17 S 0.92403 0.95707 1697 58 H 18 S 0.92403 0.95707 1698 59 H 19 S 0.92086 0.95507 1699 60 H 20 S 0.92086 0.95507 1700 1701 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 1702 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1703 1704 1 2 3 4 5 1705 1706 1 4.7787493 1707 2 -0.0098864 4.7787493 1708 3 0.4889648 -0.0270723 4.8143390 1709 4 -0.0270723 0.4889648 -0.0108679 4.8143390 1710 5 -0.0271786 0.4881441 0.5088190 -0.0304962 4.8108121 1711 6 0.4881441 -0.0271786 -0.0304962 0.5088190 -0.0105272 1712 7 -0.0251579 0.0013313 0.3879203 0.0000372 -0.0251751 1713 8 0.0013313 -0.0251579 0.0000372 0.3879203 0.0013319 1714 9 0.0013298 -0.0247940 -0.0250499 0.0013459 0.3879991 1715 10 -0.0247940 0.0013298 0.0013459 -0.0250499 0.0000328 1716 11 0.0000161 0.4118140 0.0007473 -0.0288368 -0.0241071 1717 12 0.4118140 0.0000161 -0.0288368 0.0007473 0.0008236 1718 13 -0.0000007 -0.0258867 -0.0000168 -0.0039338 0.0010790 1719 14 -0.0258867 -0.0000007 -0.0039338 -0.0000168 0.0000218 1720 15 0.0000001 -0.0237839 0.0000151 0.0006811 -0.0040280 1721 16 -0.0237839 0.0000001 0.0006811 0.0000151 -0.0000068 1722 17 -0.0000003 -0.0035549 -0.0000120 0.0000126 -0.0006070 1723 18 -0.0035549 -0.0000003 0.0000126 -0.0000120 -0.0000004 1724 19 0.0000000 0.0013152 0.0000001 -0.0000156 0.0000186 1725 20 0.0013152 0.0000000 -0.0000156 0.0000001 0.0000001 1726 1727 6 7 8 9 10 1728 1729 6 4.8108121 1730 7 0.0013319 0.5885279 1731 8 -0.0251751 0.0000019 0.5885279 1732 9 0.0000328 -0.0037656 -0.0000339 0.5869434 1733 10 0.3879991 -0.0000339 -0.0037656 0.0000019 0.5869434 1734 11 0.0008236 -0.0000142 -0.0038827 -0.0031001 -0.0000152 1735 12 -0.0241071 -0.0038827 -0.0000142 -0.0000152 -0.0031001 1736 13 0.0000218 0.0000004 0.0010188 0.0000194 -0.0000016 1737 14 0.0010790 0.0010188 0.0000004 -0.0000016 0.0000194 1738 15 -0.0000068 0.0000001 0.0000293 -0.0006459 0.0000001 1739 16 -0.0040280 0.0000293 0.0000001 0.0000001 -0.0006459 1740 17 -0.0000004 0.0000023 0.0000008 0.0005878 0.0000000 1741 18 -0.0006070 0.0000008 0.0000023 0.0000000 0.0005878 1742 19 0.0000001 -0.0000000 -0.0000022 -0.0000172 -0.0000000 1743 20 0.0000186 -0.0000022 -0.0000000 -0.0000000 -0.0000172 1744 1745 11 12 13 14 15 1746 1747 11 4.7985738 1748 12 0.0000001 4.7985738 1749 13 0.3860964 -0.0000000 0.5959140 1750 14 -0.0000000 0.3860964 0.0000000 0.5959140 1751 15 0.5860391 -0.0000000 -0.0278031 0.0000000 4.8498772 1752 16 -0.0000000 0.5860391 0.0000000 -0.0278031 -0.0000000 1753 17 -0.0239502 0.0000000 0.0020553 -0.0000000 0.3859174 1754 18 0.0000000 -0.0239502 -0.0000000 0.0020553 0.0000000 1755 19 -0.0239861 -0.0000000 -0.0051003 -0.0000000 0.3882467 1756 20 -0.0000000 -0.0239861 -0.0000000 -0.0051003 0.0000000 1757 1758 16 17 18 19 20 1759 1760 16 4.8498772 1761 17 0.0000000 0.5872443 1762 18 0.3859174 -0.0000000 0.5872443 1763 19 0.0000000 -0.0236655 0.0000000 0.5840635 1764 20 0.3882467 0.0000000 -0.0236655 -0.0000000 0.5840635 1765 1766 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 1767 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1768 1 C 6.004349 -0.004349 5.996228 0.003772 1769 2 C 6.004349 -0.004349 5.996228 0.003772 1770 3 C 6.076581 -0.076581 6.043828 -0.043828 1771 4 C 6.076581 -0.076581 6.043828 -0.043828 1772 5 C 6.076956 -0.076956 6.044093 -0.044093 1773 6 C 6.076956 -0.076956 6.044093 -0.044093 1774 7 H 0.922171 0.077829 0.957898 0.042102 1775 8 H 0.922171 0.077829 0.957898 0.042102 1776 9 H 0.920837 0.079163 0.956362 0.043638 1777 10 H 0.920837 0.079163 0.956362 0.043638 1778 11 C 6.076218 -0.076218 6.038886 -0.038886 1779 12 C 6.076218 -0.076218 6.038886 -0.038886 1780 13 H 0.923462 0.076538 0.959068 0.040932 1781 14 H 0.923462 0.076538 0.959068 0.040932 1782 15 C 6.154539 -0.154539 6.091501 -0.091501 1783 16 C 6.154539 -0.154539 6.091501 -0.091501 1784 17 H 0.924030 0.075970 0.957067 0.042933 1785 18 H 0.924030 0.075970 0.957067 0.042933 1786 19 H 0.920857 0.079143 0.955068 0.044932 1787 20 H 0.920857 0.079143 0.955068 0.044932 1788 1789 ------------------------------- 1790 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 1791 ------------------------------- 1792 1793 BOND BOND BOND 1794 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1795 1 2 2.868 0.099 1 3 1.422 1.363 1 6 1.422 1.365 1796 1 12 1.498 1.066 2 4 1.422 1.363 2 5 1.422 1.365 1797 2 11 1.498 1.066 3 4 2.809 0.099 3 5 1.402 1.465 1798 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 1799 5 6 2.815 0.102 5 9 1.097 0.959 6 10 1.097 0.959 1800 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 1801 12 16 1.344 1.901 15 17 1.096 0.966 15 19 1.097 0.969 1802 16 18 1.096 0.966 16 20 1.097 0.969 1803 1804 TOTAL BONDED FREE 1805 ATOM VALENCE VALENCE VALENCE 1806 1 C 3.973 3.973 -0.000 1807 2 C 3.973 3.973 -0.000 1808 3 C 3.969 3.969 0.000 1809 4 C 3.969 3.969 0.000 1810 5 C 3.970 3.970 0.000 1811 6 C 3.970 3.970 0.000 1812 7 H 0.994 0.994 0.000 1813 8 H 0.994 0.994 0.000 1814 9 H 0.994 0.994 0.000 1815 10 H 0.994 0.994 0.000 1816 11 C 3.968 3.968 0.000 1817 12 C 3.968 3.968 0.000 1818 13 H 0.994 0.994 -0.000 1819 14 H 0.994 0.994 -0.000 1820 15 C 3.965 3.965 -0.000 1821 16 C 3.965 3.965 -0.000 1822 17 H 0.994 0.994 -0.000 1823 18 H 0.994 0.994 -0.000 1824 19 H 0.994 0.994 0.000 1825 20 H 0.994 0.994 0.000 1826 1827 --------------------- 1828 ELECTROSTATIC MOMENTS 1829 --------------------- 1830 1831 POINT 1 X Y Z (BOHR) CHARGE 1832 -0.000000 0.000000 0.000000 -0.00 (A.U.) 1833 DX DY DZ /D/ (DEBYE) 1834 0.000000 -0.000000 0.000000 0.000000 1835 ...... END OF PROPERTY EVALUATION ...... 1836 CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 6.1 ( 0.1 MIN) 1837 TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 128.99% 1838 1839 BEGINNING ONE ELECTRON GRADIENT... 1840 ..... END OF 1-ELECTRON GRADIENT ...... 1841 CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 6.3 ( 0.1 MIN) 1842 TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 129.88% 1843 1844 ---------------------- 1845 GRADIENT OF THE ENERGY 1846 ---------------------- 1847 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 1848 CPU 0: STEP CPU TIME= 1.83 TOTAL CPU TIME= 8.1 ( 0.1 MIN) 1849 TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 121.65% 1850 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 23038/ 6962 BLOCKS. 1851 THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 24310 1852 ...... END OF 2-ELECTRON GRADIENT ...... 1853 CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 8.2 ( 0.1 MIN) 1854 TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 121.43% 1855 1856 NSERCH= 0 ENERGY= -382.0506353 1857 1858 ----------------------- 1859 GRADIENT (HARTREE/BOHR) 1860 ----------------------- 1861 ATOM ZNUC DE/DX DE/DY DE/DZ 1862 -------------------------------------------------------------- 1863 1 C 6.0 -0.0006827 -0.0003362 0.0000000 1864 2 C 6.0 0.0006827 0.0003362 0.0000000 1865 3 C 6.0 0.0011646 -0.0002532 0.0000000 1866 4 C 6.0 -0.0011646 0.0002532 0.0000000 1867 5 C 6.0 0.0002410 -0.0013457 0.0000000 1868 6 C 6.0 -0.0002410 0.0013457 0.0000000 1869 7 H 1.0 -0.0002355 -0.0000318 0.0000000 1870 8 H 1.0 0.0002355 0.0000318 0.0000000 1871 9 H 1.0 -0.0002465 0.0008529 0.0000000 1872 10 H 1.0 0.0002465 -0.0008529 0.0000000 1873 11 C 6.0 0.0007682 -0.0006602 0.0000000 1874 12 C 6.0 -0.0007682 0.0006602 0.0000000 1875 13 H 1.0 -0.0006830 0.0001915 0.0000000 1876 14 H 1.0 0.0006830 -0.0001915 0.0000000 1877 15 C 6.0 0.0001568 0.0001443 0.0000000 1878 16 C 6.0 -0.0001568 -0.0001443 0.0000000 1879 17 H 1.0 0.0003743 0.0003091 0.0000000 1880 18 H 1.0 -0.0003743 -0.0003091 0.0000000 1881 19 H 1.0 -0.0002691 0.0001414 0.0000000 1882 20 H 1.0 0.0002691 -0.0001414 0.0000000 1883 1884 MAXIMUM GRADIENT = 0.0013457 RMS GRADIENT = 0.0004696 1885 1886 NSERCH: 0 E= -382.0506353326 GRAD. MAX= 0.0013457 R.M.S.= 0.0004696 1887 1888 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP 1889 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 1890 NR STEP HAS LENGTH = 0.023741 1891 RADIUS OF STEP TAKEN= 0.02374 CURRENT TRUST RADIUS= 0.30000 1892 1893 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... 1894 1895 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 1896 ATOM CHARGE X Y Z 1897 ------------------------------------------------------------ 1898 C 6.0 -1.4162481087 0.2382847558 0.0000000000 1899 C 6.0 -0.4866085910 1.3151350987 0.0000000000 1900 C 6.0 0.8966812334 1.0846489376 -0.0000000000 1901 H 1.0 -0.8680922825 2.3458192508 0.0000000000 1902 H 1.0 1.5845832629 1.9402680689 0.0000000000 1903 C 6.0 2.8845124964 -0.5358432309 0.0000000000 1904 H 1.0 3.1293251101 -1.6085441124 -0.0000000000 1905 C 6.0 3.8819751245 0.3652753413 0.0000000000 1906 H 1.0 3.7041807225 1.4469312585 0.0000000000 1907 H 1.0 4.9319860887 0.0496067599 0.0000000000 1908 COORDINATES OF ALL ATOMS ARE (ANGS) 1909 ATOM CHARGE X Y Z 1910 ------------------------------------------------------------ 1911 C 6.0 1.4162481087 -0.2382847558 -0.0000000000 1912 C 6.0 -1.4162481087 0.2382847558 0.0000000000 1913 C 6.0 0.4866085910 -1.3151350987 -0.0000000000 1914 C 6.0 -0.4866085910 1.3151350987 0.0000000000 1915 C 6.0 -0.8966812334 -1.0846489376 0.0000000000 1916 C 6.0 0.8966812334 1.0846489376 -0.0000000000 1917 H 1.0 0.8680922825 -2.3458192508 0.0000000000 1918 H 1.0 -0.8680922825 2.3458192508 0.0000000000 1919 H 1.0 -1.5845832629 -1.9402680689 0.0000000000 1920 H 1.0 1.5845832629 1.9402680689 0.0000000000 1921 C 6.0 -2.8845124964 0.5358432309 0.0000000000 1922 C 6.0 2.8845124964 -0.5358432309 0.0000000000 1923 H 1.0 -3.1293251101 1.6085441124 0.0000000000 1924 H 1.0 3.1293251101 -1.6085441124 -0.0000000000 1925 C 6.0 -3.8819751245 -0.3652753413 0.0000000000 1926 C 6.0 3.8819751245 0.3652753413 0.0000000000 1927 H 1.0 -3.7041807225 -1.4469312585 0.0000000000 1928 H 1.0 3.7041807225 1.4469312585 0.0000000000 1929 H 1.0 -4.9319860887 -0.0496067599 0.0000000000 1930 H 1.0 4.9319860887 0.0496067599 0.0000000000 1931 1932 INTERNUCLEAR DISTANCES (ANGS.) 1933 ------------------------------ 1934 1935 1 C 2 C 3 C 4 C 5 C 1936 1937 1 C 0.0000000 2.8723080 * 1.4226160 * 2.4564155 * 2.4629199 * 1938 2 C 2.8723080 * 0.0000000 2.4564155 * 1.4226160 * 1.4213034 * 1939 3 C 1.4226160 * 2.4564155 * 0.0000000 2.8045451 * 1.4023604 * 1940 4 C 2.4564155 * 1.4226160 * 2.8045451 * 0.0000000 2.4345683 * 1941 5 C 2.4629199 * 1.4213034 * 1.4023604 * 2.4345683 * 0.0000000 1942 6 C 1.4213034 * 2.4629199 * 2.4345683 * 1.4023604 * 2.8146052 * 1943 7 H 2.1776539 * 3.4490295 1.0990176 * 3.9035626 2.1690957 * 1944 8 H 3.4490295 2.1776539 * 3.9035626 1.0990176 * 3.4305873 1945 9 H 3.4498893 2.1850467 * 2.1634757 * 3.4355783 1.0978585 * 1946 10 H 2.1850467 * 3.4498893 3.4355783 2.1634757 * 3.9123901 1947 11 C 4.3698760 1.4981126 * 3.8458521 2.5213566 * 2.5646575 * 1948 12 C 1.4981126 * 4.3698760 2.5213566 * 3.8458521 3.8208132 1949 13 H 4.9064257 2.1936826 * 4.6500405 2.6589546 * 3.4982835 1950 14 H 2.1936826 * 4.9064257 2.6589546 * 4.6500405 4.0599499 1951 15 C 5.2997449 2.5385221 * 4.4706551 3.7884420 3.0707455 1952 16 C 2.5385221 * 5.2997449 3.7884420 4.4706551 4.9937798 1953 17 H 5.2611423 2.8415821 * 4.1928612 4.2404930 2.8307776 * 1954 18 H 2.8415821 * 5.2611423 4.2404930 4.1928612 5.2513645 1955 19 H 6.3510375 3.5275055 5.5644164 4.6501507 4.1659330 1956 20 H 3.5275055 6.3510375 4.6501507 5.5644164 5.9380046 1957 1958 6 C 7 H 8 H 9 H 10 H 1959 1960 1 C 1.4213034 * 2.1776539 * 3.4490295 3.4498893 2.1850467 * 1961 2 C 2.4629199 * 3.4490295 2.1776539 * 2.1850467 * 3.4498893 1962 3 C 2.4345683 * 1.0990176 * 3.9035626 2.1634757 * 3.4355783 1963 4 C 1.4023604 * 3.9035626 1.0990176 * 3.4355783 2.1634757 * 1964 5 C 2.8146052 * 2.1690957 * 3.4305873 1.0978585 * 3.9123901 1965 6 C 0.0000000 3.4305873 2.1690957 * 3.9123901 1.0978585 * 1966 7 H 3.4305873 0.0000000 5.0025802 2.4859785 * 4.3455614 1967 8 H 2.1690957 * 5.0025802 0.0000000 4.3455614 2.4859785 * 1968 9 H 3.9123901 2.4859785 * 4.3455614 0.0000000 5.0102073 1969 10 H 1.0978585 * 4.3455614 2.4859785 * 5.0102073 0.0000000 1970 11 C 3.8208132 4.7313868 2.7096058 * 2.7965949 * 4.6845732 1971 12 C 2.5646575 * 2.7096058 * 4.7313868 4.6845732 2.7965949 * 1972 13 H 4.0599499 5.6228405 2.3783920 * 3.8704386 4.7255659 1973 14 H 3.4982835 2.3783920 * 5.6228405 4.7255659 3.8704386 1974 15 C 4.9937798 5.1464254 4.0538283 2.7854284 * 5.9328569 1975 16 C 3.0707455 4.0538283 5.1464254 5.9328569 2.7854284 * 1976 17 H 5.2513645 4.6597940 4.7358583 2.1762524 * 6.2804573 1977 18 H 2.8307776 * 4.7358583 4.6597940 6.2804573 2.1762524 * 1978 19 H 5.9380046 6.2380687 4.7173402 3.8444383 6.8136098 1979 20 H 4.1659330 4.7173402 6.2380687 6.8136098 3.8444383 1980 1981 11 C 12 C 13 H 14 H 15 C 1982 1983 1 C 4.3698760 1.4981126 * 4.9064257 2.1936826 * 5.2997449 1984 2 C 1.4981126 * 4.3698760 2.1936826 * 4.9064257 2.5385221 * 1985 3 C 3.8458521 2.5213566 * 4.6500405 2.6589546 * 4.4706551 1986 4 C 2.5213566 * 3.8458521 2.6589546 * 4.6500405 3.7884420 1987 5 C 2.5646575 * 3.8208132 3.4982835 4.0599499 3.0707455 1988 6 C 3.8208132 2.5646575 * 4.0599499 3.4982835 4.9937798 1989 7 H 4.7313868 2.7096058 * 5.6228405 2.3783920 * 5.1464254 1990 8 H 2.7096058 * 4.7313868 2.3783920 * 5.6228405 4.0538283 1991 9 H 2.7965949 * 4.6845732 3.8704386 4.7255659 2.7854284 * 1992 10 H 4.6845732 2.7965949 * 4.7255659 3.8704386 5.9328569 1993 11 C 0.0000000 5.8677220 1.1002820 * 6.3847192 1.3442271 * 1994 12 C 5.8677220 0.0000000 6.3847192 1.1002820 * 6.7686371 1995 13 H 1.1002820 * 6.3847192 0.0000000 7.0370704 2.1124501 * 1996 14 H 6.3847192 1.1002820 * 7.0370704 0.0000000 7.1206775 1997 15 C 1.3442271 * 6.7686371 2.1124501 * 7.1206775 0.0000000 1998 16 C 6.7686371 1.3442271 * 7.1206775 2.1124501 * 7.7982452 1999 17 H 2.1455187 * 6.6513878 3.1090817 6.8354166 1.0961708 * 2000 18 H 6.6513878 2.1455187 * 6.8354166 3.1090817 7.7996060 2001 19 H 2.1295304 * 7.8316075 2.4492960 * 8.2106653 1.0964350 * 2002 20 H 7.8316075 2.1295304 * 8.2106653 2.4492960 * 8.8237203 2003 2004 16 C 17 H 18 H 19 H 20 H 2005 2006 1 C 2.5385221 * 5.2611423 2.8415821 * 6.3510375 3.5275055 2007 2 C 5.2997449 2.8415821 * 5.2611423 3.5275055 6.3510375 2008 3 C 3.7884420 4.1928612 4.2404930 5.5644164 4.6501507 2009 4 C 4.4706551 4.2404930 4.1928612 4.6501507 5.5644164 2010 5 C 4.9937798 2.8307776 * 5.2513645 4.1659330 5.9380046 2011 6 C 3.0707455 5.2513645 2.8307776 * 5.9380046 4.1659330 2012 7 H 4.0538283 4.6597940 4.7358583 6.2380687 4.7173402 2013 8 H 5.1464254 4.7358583 4.6597940 4.7173402 6.2380687 2014 9 H 5.9328569 2.1762524 * 6.2804573 3.8444383 6.8136098 2015 10 H 2.7854284 * 6.2804573 2.1762524 * 6.8136098 3.8444383 2016 11 C 6.7686371 2.1455187 * 6.6513878 2.1295304 * 7.8316075 2017 12 C 1.3442271 * 6.6513878 2.1455187 * 7.8316075 2.1295304 * 2018 13 H 7.1206775 3.1090817 6.8354166 2.4492960 * 8.2106653 2019 14 H 2.1124501 * 6.8354166 3.1090817 8.2106653 2.4492960 * 2020 15 C 7.7982452 1.0961708 * 7.7996060 1.0964350 * 8.8237203 2021 16 C 0.0000000 7.7996060 1.0961708 * 8.8237203 1.0964350 * 2022 17 H 7.7996060 0.0000000 7.9535061 1.8601134 * 8.7648733 2023 18 H 1.0961708 * 7.9535061 0.0000000 8.7648733 1.8601134 * 2024 19 H 8.8237203 1.8601134 * 8.7648733 0.0000000 9.8644711 2025 20 H 1.0964350 * 8.7648733 1.8601134 * 9.8644711 0.0000000 2026 2027 * ... LESS THAN 3.000 2028 2029 ...... END OF ONE-ELECTRON INTEGRALS ...... 2030 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 8.2 ( 0.1 MIN) 2031 TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 121.81% 2032 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347775 2033 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 2034 ...... END OF TWO-ELECTRON INTEGRALS ..... 2035 CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 8.4 ( 0.1 MIN) 2036 TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 123.31% 2037 2038 -------------------------- 2039 R-B3LYP SCF CALCULATION 2040 -------------------------- 2041 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 2042 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 2043 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 2044 2045 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 2046 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 2047 2048 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 2049 * * * INITIATING DIIS PROCEDURE * * * 2050 1 0 0 -382.0519008195 -382.0519008195 0.001305473 0.000959800 2051 2 1 0 -382.0519100359 -0.0000092164 0.000944380 0.000208763 2052 3 2 0 -382.0519097982 0.0000002377 0.000669070 0.000376553 2053 4 3 0 -382.0519102742 -0.0000004760 0.000084391 0.000045347 2054 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2055 * * * INITIATING DIIS PROCEDURE * * * 2056 5 4 0 -382.0506508722 0.0012594020 0.000381632 0.000431986 2057 6 5 0 -382.0506515606 -0.0000006884 0.000187054 0.000085767 2058 7 6 0 -382.0506515996 -0.0000000390 0.000159094 0.000081139 2059 8 7 0 -382.0506516227 -0.0000000231 0.000074710 0.000040550 2060 9 8 0 -382.0506516287 -0.0000000061 0.000010677 0.000007949 2061 10 9 0 -382.0506516290 -0.0000000002 0.000000649 0.000000464 2062 11 10 0 -382.0506516290 0.0000000000 0.000000244 0.000000147 2063 2064 ----------------- 2065 DENSITY CONVERGED 2066 ----------------- 2067 TIME TO FORM FOCK OPERATORS= 5.0 SECONDS ( 0.5 SEC/ITER) 2068 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 2069 2070 FINAL R-B3LYP ENERGY IS -382.0506516290 AFTER 11 ITERATIONS 2071 DFT EXCHANGE + CORRELATION ENERGY = -46.5260056428 2072 TOTAL ELECTRON NUMBER = 69.9994339342 2073 ...... END OF RHF CALCULATION ...... 2074 CPU 0: STEP CPU TIME= 5.61 TOTAL CPU TIME= 14.0 ( 0.2 MIN) 2075 TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 121.60% 2076 ..... END OF 1-ELECTRON GRADIENT ...... 2077 CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 14.1 ( 0.2 MIN) 2078 TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 121.80% 2079 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 2080 CPU 0: STEP CPU TIME= 1.90 TOTAL CPU TIME= 16.0 ( 0.3 MIN) 2081 TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 119.25% 2082 ...... END OF 2-ELECTRON GRADIENT ...... 2083 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 16.0 ( 0.3 MIN) 2084 TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 119.09% 2085 2086 NSERCH= 1 ENERGY= -382.0506516 2087 2088 ----------------------- 2089 GRADIENT (HARTREE/BOHR) 2090 ----------------------- 2091 ATOM ZNUC DE/DX DE/DY DE/DZ 2092 -------------------------------------------------------------- 2093 1 C 6.0 0.0001663 -0.0006348 0.0000000 2094 2 C 6.0 -0.0001663 0.0006348 0.0000000 2095 3 C 6.0 -0.0006763 0.0000276 0.0000000 2096 4 C 6.0 0.0006763 -0.0000276 0.0000000 2097 5 C 6.0 -0.0000885 0.0003955 0.0000000 2098 6 C 6.0 0.0000885 -0.0003955 0.0000000 2099 7 H 1.0 0.0003306 -0.0000105 0.0000000 2100 8 H 1.0 -0.0003306 0.0000105 0.0000000 2101 9 H 1.0 -0.0001195 -0.0000884 0.0000000 2102 10 H 1.0 0.0001195 0.0000884 0.0000000 2103 11 C 6.0 -0.0010067 0.0001455 0.0000000 2104 12 C 6.0 0.0010067 -0.0001455 0.0000000 2105 13 H 1.0 0.0004211 -0.0000946 0.0000000 2106 14 H 1.0 -0.0004211 0.0000946 0.0000000 2107 15 C 6.0 0.0008918 -0.0005077 0.0000000 2108 16 C 6.0 -0.0008918 0.0005077 0.0000000 2109 17 H 1.0 -0.0001609 -0.0000044 0.0000000 2110 18 H 1.0 0.0001609 0.0000044 0.0000000 2111 19 H 1.0 0.0000181 0.0000625 0.0000000 2112 20 H 1.0 -0.0000181 -0.0000625 0.0000000 2113 2114 MAXIMUM GRADIENT = 0.0010067 RMS GRADIENT = 0.0003410 2115 2116 NSERCH: 1 E= -382.0506516290 GRAD. MAX= 0.0010067 R.M.S.= 0.0003410 2117 2118 HESSIAN UPDATED USING THE BFGS FORMULA 2119 ACTUAL ENERGY CHANGE WAS -0.0000162964 2120 PREDICTED ENERGY CHANGE WAS -0.0000321370 RATIO= 0.507 2121 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 2122 NR STEP HAS LENGTH = 0.013450 2123 RADIUS OF STEP TAKEN= 0.01345 CURRENT TRUST RADIUS= 0.05000 2124 2125 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... 2126 2127 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 2128 ATOM CHARGE X Y Z 2129 ------------------------------------------------------------ 2130 C 6.0 -1.4163562525 0.2363889809 0.0000000000 2131 C 6.0 -0.4878669510 1.3143330851 -0.0000000000 2132 C 6.0 0.8959018190 1.0859521811 -0.0000000000 2133 H 1.0 -0.8682117934 2.3453678383 0.0000000000 2134 H 1.0 1.5835427974 1.9417698062 0.0000000000 2135 C 6.0 2.8841420159 -0.5351421707 0.0000000000 2136 H 1.0 3.1300656581 -1.6077976989 -0.0000000000 2137 C 6.0 3.8838685131 0.3637916496 0.0000000000 2138 H 1.0 3.7046900145 1.4455345979 0.0000000000 2139 H 1.0 4.9337119489 0.0486449057 0.0000000000 2140 COORDINATES OF ALL ATOMS ARE (ANGS) 2141 ATOM CHARGE X Y Z 2142 ------------------------------------------------------------ 2143 C 6.0 1.4163562525 -0.2363889809 -0.0000000000 2144 C 6.0 -1.4163562525 0.2363889809 0.0000000000 2145 C 6.0 0.4878669510 -1.3143330851 0.0000000000 2146 C 6.0 -0.4878669510 1.3143330851 -0.0000000000 2147 C 6.0 -0.8959018190 -1.0859521811 0.0000000000 2148 C 6.0 0.8959018190 1.0859521811 -0.0000000000 2149 H 1.0 0.8682117934 -2.3453678383 0.0000000000 2150 H 1.0 -0.8682117934 2.3453678383 0.0000000000 2151 H 1.0 -1.5835427974 -1.9417698062 0.0000000000 2152 H 1.0 1.5835427974 1.9417698062 0.0000000000 2153 C 6.0 -2.8841420159 0.5351421707 0.0000000000 2154 C 6.0 2.8841420159 -0.5351421707 0.0000000000 2155 H 1.0 -3.1300656581 1.6077976989 0.0000000000 2156 H 1.0 3.1300656581 -1.6077976989 -0.0000000000 2157 C 6.0 -3.8838685131 -0.3637916496 0.0000000000 2158 C 6.0 3.8838685131 0.3637916496 0.0000000000 2159 H 1.0 -3.7046900145 -1.4455345979 0.0000000000 2160 H 1.0 3.7046900145 1.4455345979 0.0000000000 2161 H 1.0 -4.9337119489 -0.0486449057 0.0000000000 2162 H 1.0 4.9337119489 0.0486449057 0.0000000000 2163 2164 INTERNUCLEAR DISTANCES (ANGS.) 2165 ------------------------------ 2166 2167 1 C 2 C 3 C 4 C 5 C 2168 2169 1 C 0.0000000 2.8718947 * 1.4226932 * 2.4557697 * 2.4633910 * 2170 2 C 2.8718947 * 0.0000000 2.4557697 * 1.4226932 * 1.4210767 * 2171 3 C 1.4226932 * 2.4557697 * 0.0000000 2.8039156 * 1.4024884 * 2172 4 C 2.4557697 * 1.4226932 * 2.8039156 * 0.0000000 2.4347201 * 2173 5 C 2.4633910 * 1.4210767 * 1.4024884 * 2.4347201 * 0.0000000 2174 6 C 1.4210767 * 2.4633910 * 2.4347201 * 1.4024884 * 2.8156223 * 2175 7 H 2.1790489 * 3.4474221 1.0989517 * 3.9028657 2.1675388 * 2176 8 H 3.4474221 2.1790489 * 3.9028657 1.0989517 * 3.4314317 2177 9 H 3.4507562 2.1845656 * 2.1643510 * 3.4355075 1.0978497 * 2178 10 H 2.1845656 * 3.4507562 3.4355075 2.1643510 * 3.9134059 2179 11 C 4.3691585 1.4978813 * 3.8459073 2.5197763 * 2.5653549 * 2180 12 C 1.4978813 * 4.3691585 2.5197763 * 3.8459073 3.8199638 2181 13 H 4.9062182 2.1948945 * 4.6506220 2.6584461 * 3.4996823 2182 14 H 2.1948945 * 4.9062182 2.6584461 * 4.6506220 4.0596474 2183 15 C 5.3017557 2.5394554 * 4.4738797 3.7879981 3.0739975 2184 16 C 2.5394554 * 5.3017557 3.7879981 4.4738797 4.9947934 2185 17 H 5.2618578 2.8399539 * 4.1946094 4.2384927 2.8317116 * 2186 18 H 2.8399539 * 5.2618578 4.2384927 4.1946094 5.2510828 2187 19 H 6.3528430 3.5288859 5.5673588 4.6500803 4.1689228 2188 20 H 3.5288859 6.3528430 4.6500803 5.5673588 5.9389988 2189 2190 6 C 7 H 8 H 9 H 10 H 2191 2192 1 C 1.4210767 * 2.1790489 * 3.4474221 3.4507562 2.1845656 * 2193 2 C 2.4633910 * 3.4474221 2.1790489 * 2.1845656 * 3.4507562 2194 3 C 2.4347201 * 1.0989517 * 3.9028657 2.1643510 * 3.4355075 2195 4 C 1.4024884 * 3.9028657 1.0989517 * 3.4355075 2.1643510 * 2196 5 C 2.8156223 * 2.1675388 * 3.4314317 1.0978497 * 3.9134059 2197 6 C 0.0000000 3.4314317 2.1675388 * 3.9134059 1.0978497 * 2198 7 H 3.4314317 0.0000000 5.0018165 2.4847519 * 4.3464063 2199 8 H 2.1675388 * 5.0018165 0.0000000 4.3464063 2.4847519 * 2200 9 H 3.9134059 2.4847519 * 4.3464063 0.0000000 5.0112185 2201 10 H 1.0978497 * 4.3464063 2.4847519 * 5.0112185 0.0000000 2202 11 C 3.8199638 4.7304859 2.7094080 * 2.7976153 * 4.6838882 2203 12 C 2.5653549 * 2.7094080 * 4.7304859 4.6838882 2.7976153 * 2204 13 H 4.0596474 5.6226097 2.3790739 * 3.8718423 4.7254251 2205 14 H 3.4996823 2.3790739 * 5.6226097 4.7254251 3.8718423 2206 15 C 4.9947934 5.1486806 4.0538538 2.7895364 * 5.9336498 2207 16 C 3.0739975 4.0538538 5.1486806 5.9336498 2.7895364 * 2208 17 H 5.2510828 4.6605934 4.7346119 2.1784203 * 6.2800667 2209 18 H 2.8317116 * 4.7346119 4.6605934 6.2800667 2.1784203 * 2210 19 H 5.9389988 6.2399724 4.7180068 3.8480586 6.8144230 2211 20 H 4.1689228 4.7180068 6.2399724 6.8144230 3.8480586 2212 2213 11 C 12 C 13 H 14 H 15 C 2214 2215 1 C 4.3691585 1.4978813 * 4.9062182 2.1948945 * 5.3017557 2216 2 C 1.4978813 * 4.3691585 2.1948945 * 4.9062182 2.5394554 * 2217 3 C 3.8459073 2.5197763 * 4.6506220 2.6584461 * 4.4738797 2218 4 C 2.5197763 * 3.8459073 2.6584461 * 4.6506220 3.7879981 2219 5 C 2.5653549 * 3.8199638 3.4996823 4.0596474 3.0739975 2220 6 C 3.8199638 2.5653549 * 4.0596474 3.4996823 4.9947934 2221 7 H 4.7304859 2.7094080 * 5.6226097 2.3790739 * 5.1486806 2222 8 H 2.7094080 * 4.7304859 2.3790739 * 5.6226097 4.0538538 2223 9 H 2.7976153 * 4.6838882 3.8718423 4.7254251 2.7895364 * 2224 10 H 4.6838882 2.7976153 * 4.7254251 3.8718423 5.9336498 2225 11 C 0.0000000 5.8667375 1.1004855 * 6.3845818 1.3444460 * 2226 12 C 5.8667375 0.0000000 6.3845818 1.1004855 * 6.7701793 2227 13 H 1.1004855 * 6.3845818 0.0000000 7.0377054 2.1107779 * 2228 14 H 6.3845818 1.1004855 * 7.0377054 0.0000000 7.1233997 2229 15 C 1.3444460 * 6.7701793 2.1107779 * 7.1233997 0.0000000 2230 16 C 6.7701793 1.3444460 * 7.1233997 2.1107779 * 7.8017380 2231 17 H 2.1439169 * 6.6514301 3.1069328 6.8366815 1.0964820 * 2232 18 H 6.6514301 2.1439169 * 6.8366815 3.1069328 7.8012744 2233 19 H 2.1310899 * 7.8329765 2.4488655 * 8.2131277 1.0961244 * 2234 20 H 7.8329765 2.1310899 * 8.2131277 2.4488655 * 8.8272209 2235 2236 16 C 17 H 18 H 19 H 20 H 2237 2238 1 C 2.5394554 * 5.2618578 2.8399539 * 6.3528430 3.5288859 2239 2 C 5.3017557 2.8399539 * 5.2618578 3.5288859 6.3528430 2240 3 C 3.7879981 4.1946094 4.2384927 5.5673588 4.6500803 2241 4 C 4.4738797 4.2384927 4.1946094 4.6500803 5.5673588 2242 5 C 4.9947934 2.8317116 * 5.2510828 4.1689228 5.9389988 2243 6 C 3.0739975 5.2510828 2.8317116 * 5.9389988 4.1689228 2244 7 H 4.0538538 4.6605934 4.7346119 6.2399724 4.7180068 2245 8 H 5.1486806 4.7346119 4.6605934 4.7180068 6.2399724 2246 9 H 5.9336498 2.1784203 * 6.2800667 3.8480586 6.8144230 2247 10 H 2.7895364 * 6.2800667 2.1784203 * 6.8144230 3.8480586 2248 11 C 6.7701793 2.1439169 * 6.6514301 2.1310899 * 7.8329765 2249 12 C 1.3444460 * 6.6514301 2.1439169 * 7.8329765 2.1310899 * 2250 13 H 7.1233997 3.1069328 6.8366815 2.4488655 * 8.2131277 2251 14 H 2.1107779 * 6.8366815 3.1069328 8.2131277 2.4488655 * 2252 15 C 7.8017380 1.0964820 * 7.8012744 1.0961244 * 8.8272209 2253 16 C 0.0000000 7.8012744 1.0964820 * 8.8272209 1.0961244 * 2254 17 H 7.8012744 0.0000000 7.9534391 1.8605902 * 8.7666733 2255 18 H 1.0964820 * 7.9534391 0.0000000 8.7666733 1.8605902 * 2256 19 H 8.8272209 1.8605902 * 8.7666733 0.0000000 9.8679035 2257 20 H 1.0961244 * 8.7666733 1.8605902 * 9.8679035 0.0000000 2258 2259 * ... LESS THAN 3.000 2260 2261 ...... END OF ONE-ELECTRON INTEGRALS ...... 2262 CPU 0: STEP CPU TIME= 0.12 TOTAL CPU TIME= 16.1 ( 0.3 MIN) 2263 TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 119.63% 2264 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347693 2265 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 2266 ...... END OF TWO-ELECTRON INTEGRALS ..... 2267 CPU 0: STEP CPU TIME= 0.16 TOTAL CPU TIME= 16.3 ( 0.3 MIN) 2268 TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 120.19% 2269 2270 -------------------------- 2271 R-B3LYP SCF CALCULATION 2272 -------------------------- 2273 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 2274 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 2275 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 2276 2277 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 2278 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 2279 2280 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 2281 * * * INITIATING DIIS PROCEDURE * * * 2282 1 0 0 -382.0519385973 -382.0519385973 0.000763749 0.000555572 2283 2 1 0 -382.0519420703 -0.0000034730 0.000319740 0.000112119 2284 3 2 0 -382.0519420888 -0.0000000185 0.000200373 0.000134487 2285 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2286 * * * INITIATING DIIS PROCEDURE * * * 2287 4 3 0 -382.0506619762 0.0012801126 0.000352234 0.000419510 2288 5 4 0 -382.0506626109 -0.0000006347 0.000432644 0.000134185 2289 6 5 0 -382.0506626222 -0.0000000113 0.000310534 0.000169944 2290 7 6 0 -382.0506627133 -0.0000000911 0.000069766 0.000039057 2291 8 7 0 -382.0506627188 -0.0000000055 0.000009682 0.000006435 2292 9 8 0 -382.0506627191 -0.0000000003 0.000000690 0.000000405 2293 2294 ----------------- 2295 DENSITY CONVERGED 2296 ----------------- 2297 TIME TO FORM FOCK OPERATORS= 4.2 SECONDS ( 0.5 SEC/ITER) 2298 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 2299 2300 FINAL R-B3LYP ENERGY IS -382.0506627191 AFTER 9 ITERATIONS 2301 DFT EXCHANGE + CORRELATION ENERGY = -46.5258866441 2302 TOTAL ELECTRON NUMBER = 69.9994366957 2303 ...... END OF RHF CALCULATION ...... 2304 CPU 0: STEP CPU TIME= 4.79 TOTAL CPU TIME= 21.1 ( 0.4 MIN) 2305 TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 119.61% 2306 ..... END OF 1-ELECTRON GRADIENT ...... 2307 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 21.2 ( 0.4 MIN) 2308 TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 119.76% 2309 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 2310 CPU 0: STEP CPU TIME= 1.90 TOTAL CPU TIME= 23.0 ( 0.4 MIN) 2311 TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 118.14% 2312 ...... END OF 2-ELECTRON GRADIENT ...... 2313 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 23.1 ( 0.4 MIN) 2314 TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 118.10% 2315 2316 NSERCH= 2 ENERGY= -382.0506627 2317 2318 ----------------------- 2319 GRADIENT (HARTREE/BOHR) 2320 ----------------------- 2321 ATOM ZNUC DE/DX DE/DY DE/DZ 2322 -------------------------------------------------------------- 2323 1 C 6.0 0.0000372 0.0000193 0.0000000 2324 2 C 6.0 -0.0000372 -0.0000193 0.0000000 2325 3 C 6.0 -0.0001083 0.0001784 0.0000000 2326 4 C 6.0 0.0001083 -0.0001784 0.0000000 2327 5 C 6.0 -0.0001630 0.0002030 0.0000000 2328 6 C 6.0 0.0001630 -0.0002030 0.0000000 2329 7 H 1.0 -0.0000010 -0.0000815 0.0000000 2330 8 H 1.0 0.0000010 0.0000815 0.0000000 2331 9 H 1.0 -0.0001991 -0.0000166 0.0000000 2332 10 H 1.0 0.0001991 0.0000166 0.0000000 2333 11 C 6.0 0.0000974 -0.0001272 0.0000000 2334 12 C 6.0 -0.0000974 0.0001272 0.0000000 2335 13 H 1.0 -0.0000034 -0.0000551 0.0000000 2336 14 H 1.0 0.0000034 0.0000551 0.0000000 2337 15 C 6.0 -0.0002139 0.0002726 0.0000000 2338 16 C 6.0 0.0002139 -0.0002726 0.0000000 2339 17 H 1.0 0.0001665 -0.0001382 0.0000000 2340 18 H 1.0 -0.0001665 0.0001382 0.0000000 2341 19 H 1.0 0.0001518 -0.0001409 0.0000000 2342 20 H 1.0 -0.0001518 0.0001409 0.0000000 2343 2344 MAXIMUM GRADIENT = 0.0002726 RMS GRADIENT = 0.0001152 2345 2346 NSERCH: 2 E= -382.0506627191 GRAD. MAX= 0.0002726 R.M.S.= 0.0001152 2347 2348 HESSIAN UPDATED USING THE BFGS FORMULA 2349 ACTUAL ENERGY CHANGE WAS -0.0000110901 2350 PREDICTED ENERGY CHANGE WAS -0.0000105987 RATIO= 1.046 2351 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 2352 NR STEP HAS LENGTH = 0.010701 2353 RADIUS OF STEP TAKEN= 0.01070 CURRENT TRUST RADIUS= 0.05000 2354 2355 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... 2356 2357 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 2358 ATOM CHARGE X Y Z 2359 ------------------------------------------------------------ 2360 C 6.0 -1.4164525871 0.2353287364 0.0000000000 2361 C 6.0 -0.4889251157 1.3142028361 -0.0000000000 2362 C 6.0 0.8949948392 1.0866600426 -0.0000000000 2363 H 1.0 -0.8693711666 2.3450571097 0.0000000000 2364 H 1.0 1.5819925460 1.9428402781 0.0000000000 2365 C 6.0 2.8841418861 -0.5348881779 -0.0000000000 2366 H 1.0 3.1301209048 -1.6076196017 -0.0000000000 2367 C 6.0 3.8841913602 0.3637940474 0.0000000000 2368 H 1.0 3.7061403566 1.4454578927 0.0000000000 2369 H 1.0 4.9336939871 0.0463782536 0.0000000000 2370 COORDINATES OF ALL ATOMS ARE (ANGS) 2371 ATOM CHARGE X Y Z 2372 ------------------------------------------------------------ 2373 C 6.0 1.4164525871 -0.2353287364 -0.0000000000 2374 C 6.0 -1.4164525871 0.2353287364 0.0000000000 2375 C 6.0 0.4889251157 -1.3142028361 0.0000000000 2376 C 6.0 -0.4889251157 1.3142028361 -0.0000000000 2377 C 6.0 -0.8949948392 -1.0866600426 0.0000000000 2378 C 6.0 0.8949948392 1.0866600426 -0.0000000000 2379 H 1.0 0.8693711666 -2.3450571097 0.0000000000 2380 H 1.0 -0.8693711666 2.3450571097 0.0000000000 2381 H 1.0 -1.5819925460 -1.9428402781 0.0000000000 2382 H 1.0 1.5819925460 1.9428402781 0.0000000000 2383 C 6.0 -2.8841418861 0.5348881779 0.0000000000 2384 C 6.0 2.8841418861 -0.5348881779 -0.0000000000 2385 H 1.0 -3.1301209048 1.6076196017 0.0000000000 2386 H 1.0 3.1301209048 -1.6076196017 -0.0000000000 2387 C 6.0 -3.8841913602 -0.3637940474 0.0000000000 2388 C 6.0 3.8841913602 0.3637940474 0.0000000000 2389 H 1.0 -3.7061403566 -1.4454578927 0.0000000000 2390 H 1.0 3.7061403566 1.4454578927 0.0000000000 2391 H 1.0 -4.9336939871 -0.0463782536 0.0000000000 2392 H 1.0 4.9336939871 0.0463782536 0.0000000000 2393 2394 INTERNUCLEAR DISTANCES (ANGS.) 2395 ------------------------------ 2396 2397 1 C 2 C 3 C 4 C 5 C 2398 2399 1 C 0.0000000 2.8717364 * 1.4227707 * 2.4559137 * 2.4632406 * 2400 2 C 2.8717364 * 0.0000000 2.4559137 * 1.4227707 * 1.4211166 * 2401 3 C 1.4227707 * 2.4559137 * 0.0000000 2.8044086 * 1.4025014 * 2402 4 C 2.4559137 * 1.4227707 * 2.8044086 * 0.0000000 2.4349610 * 2403 5 C 2.4632406 * 1.4211166 * 1.4025014 * 2.4349610 * 0.0000000 2404 6 C 1.4211166 * 2.4632406 * 2.4349610 * 1.4025014 * 2.8155609 * 2405 7 H 2.1795073 * 3.4472281 1.0988174 * 3.9032233 2.1671526 * 2406 8 H 3.4472281 2.1795073 * 3.9032233 1.0988174 * 3.4318128 2407 9 H 3.4505462 2.1844504 * 2.1642285 * 3.4355678 1.0977297 * 2408 10 H 2.1844504 * 3.4505462 3.4355678 2.1642285 * 3.9132261 2409 11 C 4.3690213 1.4979478 * 3.8466503 2.5188082 * 2.5663446 * 2410 12 C 1.4979478 * 4.3690213 2.5188082 * 3.8466503 3.8192050 2411 13 H 4.9058933 2.1954137 * 4.6512945 2.6574440 * 3.5007044 2412 14 H 2.1954137 * 4.9058933 2.6574440 * 4.6512945 4.0586889 2413 15 C 5.3022004 2.5394257 * 4.4752011 3.7872822 3.0753587 2414 16 C 2.5394257 * 5.3022004 3.7872822 4.4752011 4.9944407 2415 17 H 5.2635892 2.8403721 * 4.1971183 4.2386556 2.8339504 * 2416 18 H 2.8403721 * 5.2635892 4.2386556 4.1971183 5.2518631 2417 19 H 6.3529571 3.5285048 5.5688578 4.6483493 4.1705248 2418 20 H 3.5285048 6.3529571 4.6483493 5.5688578 5.9377933 2419 2420 6 C 7 H 8 H 9 H 10 H 2421 2422 1 C 1.4211166 * 2.1795073 * 3.4472281 3.4505462 2.1844504 * 2423 2 C 2.4632406 * 3.4472281 2.1795073 * 2.1844504 * 3.4505462 2424 3 C 2.4349610 * 1.0988174 * 3.9032233 2.1642285 * 3.4355678 2425 4 C 1.4025014 * 3.9032233 1.0988174 * 3.4355678 2.1642285 * 2426 5 C 2.8155609 * 2.1671526 * 3.4318128 1.0977297 * 3.9132261 2427 6 C 0.0000000 3.4318128 2.1671526 * 3.9132261 1.0977297 * 2428 7 H 3.4318128 0.0000000 5.0020392 2.4841422 * 4.3467106 2429 8 H 2.1671526 * 5.0020392 0.0000000 4.3467106 2.4841422 * 2430 9 H 3.9132261 2.4841422 * 4.3467106 0.0000000 5.0109196 2431 10 H 1.0977297 * 4.3467106 2.4841422 * 5.0109196 0.0000000 2432 11 C 3.8192050 4.7310617 2.7085075 * 2.7990590 * 4.6828075 2433 12 C 2.5663446 * 2.7085075 * 4.7310617 4.6828075 2.7990590 * 2434 13 H 4.0586889 5.6231299 2.3779831 * 3.8733018 4.7240222 2435 14 H 3.5007044 2.3779831 * 5.6231299 4.7240222 3.8733018 2436 15 C 4.9944407 5.1499282 4.0530255 2.7916852 * 5.9329359 2437 16 C 3.0753587 4.0530255 5.1499282 5.9329359 2.7916852 * 2438 17 H 5.2518631 4.6631089 4.7344760 2.1816033 * 6.2805186 2439 18 H 2.8339504 * 4.7344760 4.6631089 6.2805186 2.1816033 * 2440 19 H 5.9377933 6.2417537 4.7156848 3.8510350 6.8125738 2441 20 H 4.1705248 4.7156848 6.2417537 6.8125738 3.8510350 2442 2443 11 C 12 C 13 H 14 H 15 C 2444 2445 1 C 4.3690213 1.4979478 * 4.9058933 2.1954137 * 5.3022004 2446 2 C 1.4979478 * 4.3690213 2.1954137 * 4.9058933 2.5394257 * 2447 3 C 3.8466503 2.5188082 * 4.6512945 2.6574440 * 4.4752011 2448 4 C 2.5188082 * 3.8466503 2.6574440 * 4.6512945 3.7872822 2449 5 C 2.5663446 * 3.8192050 3.5007044 4.0586889 3.0753587 2450 6 C 3.8192050 2.5663446 * 4.0586889 3.5007044 4.9944407 2451 7 H 4.7310617 2.7085075 * 5.6231299 2.3779831 * 5.1499282 2452 8 H 2.7085075 * 4.7310617 2.3779831 * 5.6231299 4.0530255 2453 9 H 2.7990590 * 4.6828075 3.8733018 4.7240222 2.7916852 * 2454 10 H 4.6828075 2.7990590 * 4.7240222 3.8733018 5.9329359 2455 11 C 0.0000000 5.8666446 1.1005718 * 6.3844887 1.3445180 * 2456 12 C 5.8666446 0.0000000 6.3844887 1.1005718 * 6.7704954 2457 13 H 1.1005718 * 6.3844887 0.0000000 7.0376410 2.1107094 * 2458 14 H 6.3844887 1.1005718 * 7.0376410 0.0000000 7.1237405 2459 15 C 1.3445180 * 6.7704954 2.1107094 * 7.1237405 0.0000000 2460 16 C 6.7704954 1.3445180 * 7.1237405 2.1107094 * 7.8023813 2461 17 H 2.1441670 * 6.6528909 3.1069407 6.8381843 1.0962202 * 2462 18 H 6.6528909 2.1441670 * 6.8381843 3.1069407 7.8029820 2463 19 H 2.1303836 * 7.8330837 2.4471585 * 8.2135611 1.0964527 * 2464 20 H 7.8330837 2.1303836 * 8.2135611 2.4471585 * 8.8274200 2465 2466 16 C 17 H 18 H 19 H 20 H 2467 2468 1 C 2.5394257 * 5.2635892 2.8403721 * 6.3529571 3.5285048 2469 2 C 5.3022004 2.8403721 * 5.2635892 3.5285048 6.3529571 2470 3 C 3.7872822 4.1971183 4.2386556 5.5688578 4.6483493 2471 4 C 4.4752011 4.2386556 4.1971183 4.6483493 5.5688578 2472 5 C 4.9944407 2.8339504 * 5.2518631 4.1705248 5.9377933 2473 6 C 3.0753587 5.2518631 2.8339504 * 5.9377933 4.1705248 2474 7 H 4.0530255 4.6631089 4.7344760 6.2417537 4.7156848 2475 8 H 5.1499282 4.7344760 4.6631089 4.7156848 6.2417537 2476 9 H 5.9329359 2.1816033 * 6.2805186 3.8510350 6.8125738 2477 10 H 2.7916852 * 6.2805186 2.1816033 * 6.8125738 3.8510350 2478 11 C 6.7704954 2.1441670 * 6.6528909 2.1303836 * 7.8330837 2479 12 C 1.3445180 * 6.6528909 2.1441670 * 7.8330837 2.1303836 * 2480 13 H 7.1237405 3.1069407 6.8381843 2.4471585 * 8.2135611 2481 14 H 2.1107094 * 6.8381843 3.1069407 8.2135611 2.4471585 * 2482 15 C 7.8023813 1.0962202 * 7.8029820 1.0964527 * 8.8274200 2483 16 C 0.0000000 7.8029820 1.0962202 * 8.8274200 1.0964527 * 2484 17 H 7.8029820 0.0000000 7.9560857 1.8612662 * 8.7676857 2485 18 H 1.0962202 * 7.9560857 0.0000000 8.7676857 1.8612662 * 2486 19 H 8.8274200 1.8612662 * 8.7676857 0.0000000 9.8678239 2487 20 H 1.0964527 * 8.7676857 1.8612662 * 9.8678239 0.0000000 2488 2489 * ... LESS THAN 3.000 2490 2491 ...... END OF ONE-ELECTRON INTEGRALS ...... 2492 CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 23.1 ( 0.4 MIN) 2493 TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 118.18% 2494 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347662 2495 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 2496 ...... END OF TWO-ELECTRON INTEGRALS ..... 2497 CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 23.4 ( 0.4 MIN) 2498 TOTAL WALL CLOCK TIME= 19.7 SECONDS, CPU UTILIZATION IS 118.70% 2499 2500 -------------------------- 2501 R-B3LYP SCF CALCULATION 2502 -------------------------- 2503 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 2504 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 2505 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 2506 2507 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 2508 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 2509 2510 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 2511 * * * INITIATING DIIS PROCEDURE * * * 2512 1 0 0 -382.0519358236 -382.0519358236 0.000584548 0.000353698 2513 2 1 0 -382.0519375757 -0.0000017520 0.000196107 0.000077673 2514 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2515 * * * INITIATING DIIS PROCEDURE * * * 2516 3 2 0 -382.0506641394 0.0012734363 0.000316130 0.000402030 2517 4 3 0 -382.0506647593 -0.0000006199 0.000442746 0.000114461 2518 5 4 0 -382.0506647395 0.0000000198 0.000304212 0.000161896 2519 6 5 0 -382.0506648231 -0.0000000836 0.000041713 0.000026685 2520 7 6 0 -382.0506648264 -0.0000000034 0.000007482 0.000006155 2521 8 7 0 -382.0506648265 -0.0000000001 0.000000957 0.000000768 2522 2523 ----------------- 2524 DENSITY CONVERGED 2525 ----------------- 2526 TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.5 SEC/ITER) 2527 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 2528 2529 FINAL R-B3LYP ENERGY IS -382.0506648265 AFTER 8 ITERATIONS 2530 DFT EXCHANGE + CORRELATION ENERGY = -46.5257754867 2531 TOTAL ELECTRON NUMBER = 69.9994387428 2532 ...... END OF RHF CALCULATION ...... 2533 CPU 0: STEP CPU TIME= 4.58 TOTAL CPU TIME= 27.9 ( 0.5 MIN) 2534 TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 118.14% 2535 ..... END OF 1-ELECTRON GRADIENT ...... 2536 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 28.0 ( 0.5 MIN) 2537 TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 118.25% 2538 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 2539 CPU 0: STEP CPU TIME= 1.92 TOTAL CPU TIME= 29.9 ( 0.5 MIN) 2540 TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 117.11% 2541 ...... END OF 2-ELECTRON GRADIENT ...... 2542 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 30.0 ( 0.5 MIN) 2543 TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 117.08% 2544 2545 NSERCH= 3 ENERGY= -382.0506648 2546 2547 ----------------------- 2548 GRADIENT (HARTREE/BOHR) 2549 ----------------------- 2550 ATOM ZNUC DE/DX DE/DY DE/DZ 2551 -------------------------------------------------------------- 2552 1 C 6.0 0.0000199 0.0004048 0.0000000 2553 2 C 6.0 -0.0000199 -0.0004048 0.0000000 2554 3 C 6.0 0.0001395 -0.0000924 0.0000000 2555 4 C 6.0 -0.0001395 0.0000924 0.0000000 2556 5 C 6.0 -0.0000746 0.0001050 0.0000000 2557 6 C 6.0 0.0000746 -0.0001050 0.0000000 2558 7 H 1.0 -0.0001092 -0.0000244 0.0000000 2559 8 H 1.0 0.0001092 0.0000244 0.0000000 2560 9 H 1.0 -0.0001149 0.0000609 0.0000000 2561 10 H 1.0 0.0001149 -0.0000609 0.0000000 2562 11 C 6.0 0.0001087 0.0002059 0.0000000 2563 12 C 6.0 -0.0001087 -0.0002059 0.0000000 2564 13 H 1.0 -0.0000916 0.0000182 0.0000000 2565 14 H 1.0 0.0000916 -0.0000182 0.0000000 2566 15 C 6.0 0.0000740 -0.0002871 0.0000000 2567 16 C 6.0 -0.0000740 0.0002871 0.0000000 2568 17 H 1.0 0.0001413 0.0000512 0.0000000 2569 18 H 1.0 -0.0001413 -0.0000512 0.0000000 2570 19 H 1.0 -0.0000403 0.0001090 0.0000000 2571 20 H 1.0 0.0000403 -0.0001090 0.0000000 2572 2573 MAXIMUM GRADIENT = 0.0004048 RMS GRADIENT = 0.0001190 2574 2575 NSERCH: 3 E= -382.0506648265 GRAD. MAX= 0.0004048 R.M.S.= 0.0001190 2576 2577 HESSIAN UPDATED USING THE BFGS FORMULA 2578 ACTUAL ENERGY CHANGE WAS -0.0000021074 2579 PREDICTED ENERGY CHANGE WAS -0.0000021435 RATIO= 0.983 2580 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 2581 NR STEP HAS LENGTH = 0.013129 2582 RADIUS OF STEP TAKEN= 0.01313 CURRENT TRUST RADIUS= 0.05000 2583 2584 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... 2585 2586 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 2587 ATOM CHARGE X Y Z 2588 ------------------------------------------------------------ 2589 C 6.0 -1.4166415066 0.2347064442 0.0000000000 2590 C 6.0 -0.4895285737 1.3139328747 -0.0000000000 2591 C 6.0 0.8944720677 1.0871984966 -0.0000000000 2592 H 1.0 -0.8709953819 2.3443442487 0.0000000000 2593 H 1.0 1.5803947860 1.9441189791 0.0000000000 2594 C 6.0 2.8843779130 -0.5341328353 -0.0000000000 2595 H 1.0 3.1296660995 -1.6071508918 -0.0000000000 2596 C 6.0 3.8854936884 0.3631752671 0.0000000000 2597 H 1.0 3.7091077710 1.4450768614 0.0000000000 2598 H 1.0 4.9348591712 0.0449868665 0.0000000000 2599 COORDINATES OF ALL ATOMS ARE (ANGS) 2600 ATOM CHARGE X Y Z 2601 ------------------------------------------------------------ 2602 C 6.0 1.4166415066 -0.2347064442 -0.0000000000 2603 C 6.0 -1.4166415066 0.2347064442 0.0000000000 2604 C 6.0 0.4895285737 -1.3139328747 0.0000000000 2605 C 6.0 -0.4895285737 1.3139328747 -0.0000000000 2606 C 6.0 -0.8944720677 -1.0871984966 0.0000000000 2607 C 6.0 0.8944720677 1.0871984966 -0.0000000000 2608 H 1.0 0.8709953819 -2.3443442487 0.0000000000 2609 H 1.0 -0.8709953819 2.3443442487 0.0000000000 2610 H 1.0 -1.5803947860 -1.9441189791 0.0000000000 2611 H 1.0 1.5803947860 1.9441189791 0.0000000000 2612 C 6.0 -2.8843779130 0.5341328353 0.0000000000 2613 C 6.0 2.8843779130 -0.5341328353 -0.0000000000 2614 H 1.0 -3.1296660995 1.6071508918 0.0000000000 2615 H 1.0 3.1296660995 -1.6071508918 -0.0000000000 2616 C 6.0 -3.8854936884 -0.3631752671 0.0000000000 2617 C 6.0 3.8854936884 0.3631752671 0.0000000000 2618 H 1.0 -3.7091077710 -1.4450768614 0.0000000000 2619 H 1.0 3.7091077710 1.4450768614 0.0000000000 2620 H 1.0 -4.9348591712 -0.0449868665 0.0000000000 2621 H 1.0 4.9348591712 0.0449868665 0.0000000000 2622 2623 INTERNUCLEAR DISTANCES (ANGS.) 2624 ------------------------------ 2625 2626 1 C 2 C 3 C 4 C 5 C 2627 2628 1 C 0.0000000 2.8719055 * 1.4227678 * 2.4559658 * 2.4633288 * 2629 2 C 2.8719055 * 0.0000000 2.4559658 * 1.4227678 * 1.4213000 * 2630 3 C 1.4227678 * 2.4559658 * 0.0000000 2.8043237 * 1.4024501 * 2631 4 C 2.4559658 * 1.4227678 * 2.8043237 * 0.0000000 2.4350382 * 2632 5 C 2.4633288 * 1.4213000 * 1.4024501 * 2.4350382 * 0.0000000 2633 6 C 1.4213000 * 2.4633288 * 2.4350382 * 1.4024501 * 2.8157279 * 2634 7 H 2.1790597 * 3.4474317 1.0987559 * 3.9030779 2.1673234 * 2635 8 H 3.4474317 2.1790597 * 3.9030779 1.0987559 * 3.4316231 2636 9 H 3.4502634 2.1849703 * 2.1637276 * 3.4358246 1.0976350 * 2637 10 H 2.1849703 * 3.4502634 3.4358246 2.1637276 * 3.9132917 2638 11 C 4.3691969 1.4979674 * 3.8468938 2.5186090 * 2.5667958 * 2639 12 C 1.4979674 * 4.3691969 2.5186090 * 3.8468938 3.8191084 2640 13 H 4.9052371 2.1950073 * 4.6509462 2.6563703 * 3.5008015 2641 14 H 2.1950073 * 4.9052371 2.6563703 * 4.6509462 4.0575902 2642 15 C 5.3036913 2.5402153 * 4.4771375 3.7875151 3.0774047 2643 16 C 2.5402153 * 5.3036913 3.7875151 4.4771375 4.9951633 2644 17 H 5.2667165 2.8420193 * 4.2006840 4.2400265 2.8372964 * 2645 18 H 2.8420193 * 5.2667165 4.2400265 4.2006840 5.2540809 2646 19 H 6.3543335 3.5293178 5.5708353 4.6484005 4.1726410 2647 20 H 3.5293178 6.3543335 4.6484005 5.5708353 5.9382612 2648 2649 6 C 7 H 8 H 9 H 10 H 2650 2651 1 C 1.4213000 * 2.1790597 * 3.4474317 3.4502634 2.1849703 * 2652 2 C 2.4633288 * 3.4474317 2.1790597 * 2.1849703 * 3.4502634 2653 3 C 2.4350382 * 1.0987559 * 3.9030779 2.1637276 * 3.4358246 2654 4 C 1.4024501 * 3.9030779 1.0987559 * 3.4358246 2.1637276 * 2655 5 C 2.8157279 * 2.1673234 * 3.4316231 1.0976350 * 3.9132917 2656 6 C 0.0000000 3.4316231 2.1673234 * 3.9132917 1.0976350 * 2657 7 H 3.4316231 0.0000000 5.0018328 2.4838466 * 4.3467418 2658 8 H 2.1673234 * 5.0018328 0.0000000 4.3467418 2.4838466 * 2659 9 H 3.9132917 2.4838466 * 4.3467418 0.0000000 5.0108867 2660 10 H 1.0976350 * 4.3467418 2.4838466 * 5.0108867 0.0000000 2661 11 C 3.8191084 4.7316444 2.7075034 * 2.8003757 * 4.6821209 2662 12 C 2.5667958 * 2.7075034 * 4.7316444 4.6821209 2.8003757 * 2663 13 H 4.0575902 5.6231313 2.3759309 * 3.8745012 4.7220992 2664 14 H 3.5008015 2.3759309 * 5.6231313 4.7220992 3.8745012 2665 15 C 4.9951633 5.1525934 4.0518961 2.7951501 * 5.9329203 2666 16 C 3.0774047 4.0518961 5.1525934 5.9329203 2.7951501 * 2667 17 H 5.2540809 4.6675504 4.7344054 2.1864268 * 6.2821561 2668 18 H 2.8372964 * 4.7344054 4.6675504 6.2821561 2.1864268 * 2669 19 H 5.9382612 6.2445970 4.7142223 3.8547547 6.8121271 2670 20 H 4.1726410 4.7142223 6.2445970 6.8121271 3.8547547 2671 2672 11 C 12 C 13 H 14 H 15 C 2673 2674 1 C 4.3691969 1.4979674 * 4.9052371 2.1950073 * 5.3036913 2675 2 C 1.4979674 * 4.3691969 2.1950073 * 4.9052371 2.5402153 * 2676 3 C 3.8468938 2.5186090 * 4.6509462 2.6563703 * 4.4771375 2677 4 C 2.5186090 * 3.8468938 2.6563703 * 4.6509462 3.7875151 2678 5 C 2.5667958 * 3.8191084 3.5008015 4.0575902 3.0774047 2679 6 C 3.8191084 2.5667958 * 4.0575902 3.5008015 4.9951633 2680 7 H 4.7316444 2.7075034 * 5.6231313 2.3759309 * 5.1525934 2681 8 H 2.7075034 * 4.7316444 2.3759309 * 5.6231313 4.0518961 2682 9 H 2.8003757 * 4.6821209 3.8745012 4.7220992 2.7951501 * 2683 10 H 4.6821209 2.8003757 * 4.7220992 3.8745012 5.9329203 2684 11 C 0.0000000 5.8668335 1.1006971 * 6.3838720 1.3443938 * 2685 12 C 5.8668335 0.0000000 6.3838720 1.1006971 * 6.7720298 2686 13 H 1.1006971 * 6.3838720 0.0000000 7.0364036 2.1103224 * 2687 14 H 6.3838720 1.1006971 * 7.0364036 0.0000000 7.1246012 2688 15 C 1.3443938 * 6.7720298 2.1103224 * 7.1246012 0.0000000 2689 16 C 6.7720298 1.3443938 * 7.1246012 2.1103224 * 7.8048594 2690 17 H 2.1441666 * 6.6561154 3.1067422 6.8406941 1.0961857 * 2691 18 H 6.6561154 2.1441666 * 6.8406941 3.1067422 7.8069038 2692 19 H 2.1306931 * 7.8345218 2.4470965 * 8.2144339 1.0965454 * 2693 20 H 7.8345218 2.1306931 * 8.2144339 2.4470965 * 8.8297917 2694 2695 16 C 17 H 18 H 19 H 20 H 2696 2697 1 C 2.5402153 * 5.2667165 2.8420193 * 6.3543335 3.5293178 2698 2 C 5.3036913 2.8420193 * 5.2667165 3.5293178 6.3543335 2699 3 C 3.7875151 4.2006840 4.2400265 5.5708353 4.6484005 2700 4 C 4.4771375 4.2400265 4.2006840 4.6484005 5.5708353 2701 5 C 4.9951633 2.8372964 * 5.2540809 4.1726410 5.9382612 2702 6 C 3.0774047 5.2540809 2.8372964 * 5.9382612 4.1726410 2703 7 H 4.0518961 4.6675504 4.7344054 6.2445970 4.7142223 2704 8 H 5.1525934 4.7344054 4.6675504 4.7142223 6.2445970 2705 9 H 5.9329203 2.1864268 * 6.2821561 3.8547547 6.8121271 2706 10 H 2.7951501 * 6.2821561 2.1864268 * 6.8121271 3.8547547 2707 11 C 6.7720298 2.1441666 * 6.6561154 2.1306931 * 7.8345218 2708 12 C 1.3443938 * 6.6561154 2.1441666 * 7.8345218 2.1306931 * 2709 13 H 7.1246012 3.1067422 6.8406941 2.4470965 * 8.2144339 2710 14 H 2.1103224 * 6.8406941 3.1067422 8.2144339 2.4470965 * 2711 15 C 7.8048594 1.0961857 * 7.8069038 1.0965454 * 8.8297917 2712 16 C 0.0000000 7.8069038 1.0961857 * 8.8297917 1.0965454 * 2713 17 H 7.8069038 0.0000000 7.9613385 1.8608381 * 8.7714568 2714 18 H 1.0961857 * 7.9613385 0.0000000 8.7714568 1.8608381 * 2715 19 H 8.8297917 1.8608381 * 8.7714568 0.0000000 9.8701284 2716 20 H 1.0965454 * 8.7714568 1.8608381 * 9.8701284 0.0000000 2717 2718 * ... LESS THAN 3.000 2719 2720 ...... END OF ONE-ELECTRON INTEGRALS ...... 2721 CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 30.0 ( 0.5 MIN) 2722 TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 117.20% 2723 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347576 2724 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 2725 ...... END OF TWO-ELECTRON INTEGRALS ..... 2726 CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 30.2 ( 0.5 MIN) 2727 TOTAL WALL CLOCK TIME= 25.7 SECONDS, CPU UTILIZATION IS 117.61% 2728 2729 -------------------------- 2730 R-B3LYP SCF CALCULATION 2731 -------------------------- 2732 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 2733 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 2734 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 2735 2736 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 2737 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 2738 2739 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 2740 * * * INITIATING DIIS PROCEDURE * * * 2741 1 0 0 -382.0519308386 -382.0519308386 0.000581078 0.000446140 2742 2 1 0 -382.0519328774 -0.0000020388 0.000205202 0.000080469 2743 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2744 * * * INITIATING DIIS PROCEDURE * * * 2745 3 2 0 -382.0506664011 0.0012664763 0.000298381 0.000384051 2746 4 3 0 -382.0506670336 -0.0000006325 0.000320474 0.000079998 2747 5 4 0 -382.0506670248 0.0000000089 0.000246840 0.000121043 2748 6 5 0 -382.0506670744 -0.0000000496 0.000048793 0.000030982 2749 7 6 0 -382.0506670782 -0.0000000038 0.000002953 0.000001491 2750 8 7 0 -382.0506670782 -0.0000000000 0.000001197 0.000000860 2751 2752 ----------------- 2753 DENSITY CONVERGED 2754 ----------------- 2755 TIME TO FORM FOCK OPERATORS= 4.0 SECONDS ( 0.5 SEC/ITER) 2756 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 2757 2758 FINAL R-B3LYP ENERGY IS -382.0506670782 AFTER 8 ITERATIONS 2759 DFT EXCHANGE + CORRELATION ENERGY = -46.5256850065 2760 TOTAL ELECTRON NUMBER = 69.9994465128 2761 ...... END OF RHF CALCULATION ...... 2762 CPU 0: STEP CPU TIME= 4.60 TOTAL CPU TIME= 34.8 ( 0.6 MIN) 2763 TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 117.50% 2764 ..... END OF 1-ELECTRON GRADIENT ...... 2765 CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 34.9 ( 0.6 MIN) 2766 TOTAL WALL CLOCK TIME= 29.7 SECONDS, CPU UTILIZATION IS 117.58% 2767 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 2768 CPU 0: STEP CPU TIME= 1.94 TOTAL CPU TIME= 36.8 ( 0.6 MIN) 2769 TOTAL WALL CLOCK TIME= 31.6 SECONDS, CPU UTILIZATION IS 116.69% 2770 ...... END OF 2-ELECTRON GRADIENT ...... 2771 CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 36.9 ( 0.6 MIN) 2772 TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 116.61% 2773 2774 NSERCH= 4 ENERGY= -382.0506671 2775 2776 ----------------------- 2777 GRADIENT (HARTREE/BOHR) 2778 ----------------------- 2779 ATOM ZNUC DE/DX DE/DY DE/DZ 2780 -------------------------------------------------------------- 2781 1 C 6.0 0.0000220 0.0001384 0.0000000 2782 2 C 6.0 -0.0000220 -0.0001384 0.0000000 2783 3 C 6.0 0.0000287 -0.0001702 0.0000000 2784 4 C 6.0 -0.0000287 0.0001702 0.0000000 2785 5 C 6.0 -0.0000645 -0.0000244 0.0000000 2786 6 C 6.0 0.0000645 0.0000244 0.0000000 2787 7 H 1.0 -0.0000592 0.0000455 0.0000000 2788 8 H 1.0 0.0000592 -0.0000455 0.0000000 2789 9 H 1.0 0.0000254 0.0000689 0.0000000 2790 10 H 1.0 -0.0000254 -0.0000689 0.0000000 2791 11 C 6.0 0.0000790 -0.0001680 0.0000000 2792 12 C 6.0 -0.0000790 0.0001680 0.0000000 2793 13 H 1.0 -0.0001054 0.0000937 0.0000000 2794 14 H 1.0 0.0001054 -0.0000937 0.0000000 2795 15 C 6.0 0.0001882 -0.0000319 0.0000000 2796 16 C 6.0 -0.0001882 0.0000319 0.0000000 2797 17 H 1.0 0.0000615 0.0000966 0.0000000 2798 18 H 1.0 -0.0000615 -0.0000966 0.0000000 2799 19 H 1.0 -0.0001394 0.0000373 0.0000000 2800 20 H 1.0 0.0001394 -0.0000373 0.0000000 2801 2802 MAXIMUM GRADIENT = 0.0001882 RMS GRADIENT = 0.0000796 2803 2804 NSERCH: 4 E= -382.0506670782 GRAD. MAX= 0.0001882 R.M.S.= 0.0000796 2805 2806 HESSIAN UPDATED USING THE BFGS FORMULA 2807 ACTUAL ENERGY CHANGE WAS -0.0000022517 2808 PREDICTED ENERGY CHANGE WAS -0.0000017826 RATIO= 1.263 2809 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 2810 NR STEP HAS LENGTH = 0.010207 2811 RADIUS OF STEP TAKEN= 0.01021 CURRENT TRUST RADIUS= 0.05000 2812 2813 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... 2814 2815 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 2816 ATOM CHARGE X Y Z 2817 ------------------------------------------------------------ 2818 C 6.0 -1.4169665278 0.2340941755 0.0000000000 2819 C 6.0 -0.4900136209 1.3133773072 -0.0000000000 2820 C 6.0 0.8941244657 1.0876587611 -0.0000000000 2821 H 1.0 -0.8720599395 2.3436774504 0.0000000000 2822 H 1.0 1.5794810853 1.9451169895 0.0000000000 2823 C 6.0 2.8847520157 -0.5336700701 -0.0000000000 2824 H 1.0 3.1289230361 -1.6068082077 -0.0000000000 2825 C 6.0 3.8865584465 0.3629765708 0.0000000000 2826 H 1.0 3.7114893576 1.4451920241 0.0000000000 2827 H 1.0 4.9354210252 0.0437128571 0.0000000000 2828 COORDINATES OF ALL ATOMS ARE (ANGS) 2829 ATOM CHARGE X Y Z 2830 ------------------------------------------------------------ 2831 C 6.0 1.4169665278 -0.2340941755 -0.0000000000 2832 C 6.0 -1.4169665278 0.2340941755 0.0000000000 2833 C 6.0 0.4900136209 -1.3133773072 0.0000000000 2834 C 6.0 -0.4900136209 1.3133773072 -0.0000000000 2835 C 6.0 -0.8941244657 -1.0876587611 0.0000000000 2836 C 6.0 0.8941244657 1.0876587611 -0.0000000000 2837 H 1.0 0.8720599395 -2.3436774504 0.0000000000 2838 H 1.0 -0.8720599395 2.3436774504 0.0000000000 2839 H 1.0 -1.5794810853 -1.9451169895 0.0000000000 2840 H 1.0 1.5794810853 1.9451169895 0.0000000000 2841 C 6.0 -2.8847520157 0.5336700701 0.0000000000 2842 C 6.0 2.8847520157 -0.5336700701 -0.0000000000 2843 H 1.0 -3.1289230361 1.6068082077 0.0000000000 2844 H 1.0 3.1289230361 -1.6068082077 -0.0000000000 2845 C 6.0 -3.8865584465 -0.3629765708 0.0000000000 2846 C 6.0 3.8865584465 0.3629765708 0.0000000000 2847 H 1.0 -3.7114893576 -1.4451920241 0.0000000000 2848 H 1.0 3.7114893576 1.4451920241 0.0000000000 2849 H 1.0 -4.9354210252 -0.0437128571 0.0000000000 2850 H 1.0 4.9354210252 0.0437128571 0.0000000000 2851 2852 INTERNUCLEAR DISTANCES (ANGS.) 2853 ------------------------------ 2854 2855 1 C 2 C 3 C 4 C 5 C 2856 2857 1 C 0.0000000 2.8723469 * 1.4227065 * 2.4558586 * 2.4636790 * 2858 2 C 2.8723469 * 0.0000000 2.4558586 * 1.4227065 * 1.4214059 * 2859 3 C 1.4227065 * 2.4558586 * 0.0000000 2.8036214 * 1.4024219 * 2860 4 C 2.4558586 * 1.4227065 * 2.8036214 * 0.0000000 2.4348059 * 2861 5 C 2.4636790 * 1.4214059 * 1.4024219 * 2.4348059 * 0.0000000 2862 6 C 1.4214059 * 2.4636790 * 2.4348059 * 1.4024219 * 2.8159973 * 2863 7 H 2.1788219 * 3.4473974 1.0988529 * 3.9024728 2.1672541 * 2864 8 H 3.4473974 2.1788219 * 3.9024728 1.0988529 * 3.4314072 2865 9 H 3.4505503 2.1852625 * 2.1637706 * 3.4358004 1.0977014 * 2866 10 H 2.1852625 * 3.4505503 3.4358004 2.1637706 * 3.9136240 2867 11 C 4.3696961 1.4980454 * 3.8471583 2.5184748 * 2.5673537 * 2868 12 C 1.4980454 * 4.3696961 2.5184748 * 3.8471583 3.8192684 2869 13 H 4.9044912 2.1943425 * 4.6501813 2.6551732 * 3.5006395 2870 14 H 2.1943425 * 4.9044912 2.6551732 * 4.6501813 4.0564057 2871 15 C 5.3050907 2.5407435 * 4.4785762 3.7877010 3.0789325 2872 16 C 2.5407435 * 5.3050907 3.7877010 4.4785762 4.9959255 2873 17 H 5.2695178 2.8433848 * 4.2035702 4.2411803 2.8399604 * 2874 18 H 2.8433848 * 5.2695178 4.2411803 4.2035702 5.2561404 2875 19 H 6.3552398 3.5294049 5.5720184 4.6479394 4.1739551 2876 20 H 3.5294049 6.3552398 4.6479394 5.5720184 5.9383165 2877 2878 6 C 7 H 8 H 9 H 10 H 2879 2880 1 C 1.4214059 * 2.1788219 * 3.4473974 3.4505503 2.1852625 * 2881 2 C 2.4636790 * 3.4473974 2.1788219 * 2.1852625 * 3.4505503 2882 3 C 2.4348059 * 1.0988529 * 3.9024728 2.1637706 * 3.4358004 2883 4 C 1.4024219 * 3.9024728 1.0988529 * 3.4358004 2.1637706 * 2884 5 C 2.8159973 * 2.1672541 * 3.4314072 1.0977014 * 3.9136240 2885 6 C 0.0000000 3.4314072 2.1672541 * 3.9136240 1.0977014 * 2886 7 H 3.4314072 0.0000000 5.0013248 2.4837278 * 4.3467462 2887 8 H 2.1672541 * 5.0013248 0.0000000 4.3467462 2.4837278 * 2888 9 H 3.9136240 2.4837278 * 4.3467462 0.0000000 5.0112835 2889 10 H 1.0977014 * 4.3467462 2.4837278 * 5.0112835 0.0000000 2890 11 C 3.8192684 4.7320994 2.7068535 * 2.8014492 * 4.6820465 2891 12 C 2.5673537 * 2.7068535 * 4.7320994 4.6820465 2.8014492 * 2892 13 H 4.0564057 5.6226508 2.3741119 * 3.8751701 4.7205426 2893 14 H 3.5006395 2.3741119 * 5.6226508 4.7205426 3.8751701 2894 15 C 4.9959255 5.1543792 4.0513180 2.7974585 * 5.9333704 2895 16 C 3.0789325 4.0513180 5.1543792 5.9333704 2.7974585 * 2896 17 H 5.2561404 4.6707815 4.7347536 2.1898366 * 6.2839926 2897 18 H 2.8399604 * 4.7347536 4.6707815 6.2839926 2.1898366 * 2898 19 H 5.9383165 6.2463327 4.7128055 3.8571584 6.8117100 2899 20 H 4.1739551 4.7128055 6.2463327 6.8117100 3.8571584 2900 2901 11 C 12 C 13 H 14 H 15 C 2902 2903 1 C 4.3696961 1.4980454 * 4.9044912 2.1943425 * 5.3050907 2904 2 C 1.4980454 * 4.3696961 2.1943425 * 4.9044912 2.5407435 * 2905 3 C 3.8471583 2.5184748 * 4.6501813 2.6551732 * 4.4785762 2906 4 C 2.5184748 * 3.8471583 2.6551732 * 4.6501813 3.7877010 2907 5 C 2.5673537 * 3.8192684 3.5006395 4.0564057 3.0789325 2908 6 C 3.8192684 2.5673537 * 4.0564057 3.5006395 4.9959255 2909 7 H 4.7320994 2.7068535 * 5.6226508 2.3741119 * 5.1543792 2910 8 H 2.7068535 * 4.7320994 2.3741119 * 5.6226508 4.0513180 2911 9 H 2.8014492 * 4.6820465 3.8751701 4.7205426 2.7974585 * 2912 10 H 4.6820465 2.8014492 * 4.7205426 3.8751701 5.9333704 2913 11 C 0.0000000 5.8674008 1.1005657 * 6.3832543 1.3444669 * 2914 12 C 5.8674008 0.0000000 6.3832543 1.1005657 * 6.7734616 2915 13 H 1.1005657 * 6.3832543 0.0000000 7.0347685 2.1104652 * 2916 14 H 6.3832543 1.1005657 * 7.0347685 0.0000000 7.1248928 2917 15 C 1.3444669 * 6.7734616 2.1104652 * 7.1248928 0.0000000 2918 16 C 6.7734616 1.3444669 * 7.1248928 2.1104652 * 7.8069427 2919 17 H 2.1446188 * 6.6589243 3.1071030 6.8423214 1.0962844 * 2920 18 H 6.6589243 2.1446188 * 6.8423214 3.1071030 7.8102371 2921 19 H 2.1304024 * 7.8355066 2.4469685 * 8.2144332 1.0963768 * 2922 20 H 7.8355066 2.1304024 * 8.2144332 2.4469685 * 8.8313486 2923 2924 16 C 17 H 18 H 19 H 20 H 2925 2926 1 C 2.5407435 * 5.2695178 2.8433848 * 6.3552398 3.5294049 2927 2 C 5.3050907 2.8433848 * 5.2695178 3.5294049 6.3552398 2928 3 C 3.7877010 4.2035702 4.2411803 5.5720184 4.6479394 2929 4 C 4.4785762 4.2411803 4.2035702 4.6479394 5.5720184 2930 5 C 4.9959255 2.8399604 * 5.2561404 4.1739551 5.9383165 2931 6 C 3.0789325 5.2561404 2.8399604 * 5.9383165 4.1739551 2932 7 H 4.0513180 4.6707815 4.7347536 6.2463327 4.7128055 2933 8 H 5.1543792 4.7347536 4.6707815 4.7128055 6.2463327 2934 9 H 5.9333704 2.1898366 * 6.2839926 3.8571584 6.8117100 2935 10 H 2.7974585 * 6.2839926 2.1898366 * 6.8117100 3.8571584 2936 11 C 6.7734616 2.1446188 * 6.6589243 2.1304024 * 7.8355066 2937 12 C 1.3444669 * 6.6589243 2.1446188 * 7.8355066 2.1304024 * 2938 13 H 7.1248928 3.1071030 6.8423214 2.4469685 * 8.2144332 2939 14 H 2.1104652 * 6.8423214 3.1071030 8.2144332 2.4469685 * 2940 15 C 7.8069427 1.0962844 * 7.8102371 1.0963768 * 8.8313486 2941 16 C 0.0000000 7.8102371 1.0962844 * 8.8313486 1.0963768 * 2942 17 H 7.8102371 0.0000000 7.9658605 1.8606861 * 8.7741608 2943 18 H 1.0962844 * 7.9658605 0.0000000 8.7741608 1.8606861 * 2944 19 H 8.8313486 1.8606861 * 8.7741608 0.0000000 9.8712292 2945 20 H 1.0963768 * 8.7741608 1.8606861 * 9.8712292 0.0000000 2946 2947 * ... LESS THAN 3.000 2948 2949 ...... END OF ONE-ELECTRON INTEGRALS ...... 2950 CPU 0: STEP CPU TIME= 0.11 TOTAL CPU TIME= 37.0 ( 0.6 MIN) 2951 TOTAL WALL CLOCK TIME= 31.7 SECONDS, CPU UTILIZATION IS 116.78% 2952 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347502 2953 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 2954 ...... END OF TWO-ELECTRON INTEGRALS ..... 2955 CPU 0: STEP CPU TIME= 0.13 TOTAL CPU TIME= 37.2 ( 0.6 MIN) 2956 TOTAL WALL CLOCK TIME= 31.8 SECONDS, CPU UTILIZATION IS 116.75% 2957 2958 -------------------------- 2959 R-B3LYP SCF CALCULATION 2960 -------------------------- 2961 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 2962 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 2963 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 2964 2965 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 2966 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 2967 2968 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 2969 * * * INITIATING DIIS PROCEDURE * * * 2970 1 0 0 -382.0519269652 -382.0519269652 0.000455072 0.000358588 2971 2 1 0 -382.0519284667 -0.0000015015 0.000207282 0.000081719 2972 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2973 * * * INITIATING DIIS PROCEDURE * * * 2974 3 2 0 -382.0506670391 0.0012614276 0.000320807 0.000386880 2975 4 3 0 -382.0506676546 -0.0000006155 0.000475659 0.000124514 2976 5 4 0 -382.0506676261 0.0000000285 0.000320357 0.000173465 2977 6 5 0 -382.0506677275 -0.0000001014 0.000038679 0.000024928 2978 7 6 0 -382.0506677305 -0.0000000030 0.000004632 0.000002850 2979 8 7 0 -382.0506677305 -0.0000000000 0.000000984 0.000000707 2980 2981 ----------------- 2982 DENSITY CONVERGED 2983 ----------------- 2984 TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.6 SEC/ITER) 2985 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 2986 2987 FINAL R-B3LYP ENERGY IS -382.0506677305 AFTER 8 ITERATIONS 2988 DFT EXCHANGE + CORRELATION ENERGY = -46.5255500842 2989 TOTAL ELECTRON NUMBER = 69.9994549324 2990 ...... END OF RHF CALCULATION ...... 2991 CPU 0: STEP CPU TIME= 5.13 TOTAL CPU TIME= 42.3 ( 0.7 MIN) 2992 TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 115.99% 2993 ..... END OF 1-ELECTRON GRADIENT ...... 2994 CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 42.3 ( 0.7 MIN) 2995 TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 116.06% 2996 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 2997 CPU 0: STEP CPU TIME= 1.96 TOTAL CPU TIME= 44.3 ( 0.7 MIN) 2998 TOTAL WALL CLOCK TIME= 38.4 SECONDS, CPU UTILIZATION IS 115.36% 2999 ...... END OF 2-ELECTRON GRADIENT ...... 3000 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 44.4 ( 0.7 MIN) 3001 TOTAL WALL CLOCK TIME= 38.5 SECONDS, CPU UTILIZATION IS 115.31% 3002 3003 NSERCH= 5 ENERGY= -382.0506677 3004 3005 ----------------------- 3006 GRADIENT (HARTREE/BOHR) 3007 ----------------------- 3008 ATOM ZNUC DE/DX DE/DY DE/DZ 3009 -------------------------------------------------------------- 3010 1 C 6.0 0.0000420 -0.0000414 0.0000000 3011 2 C 6.0 -0.0000420 0.0000414 0.0000000 3012 3 C 6.0 -0.0000426 0.0000743 0.0000000 3013 4 C 6.0 0.0000426 -0.0000743 0.0000000 3014 5 C 6.0 0.0000330 -0.0001071 0.0000000 3015 6 C 6.0 -0.0000330 0.0001071 0.0000000 3016 7 H 1.0 -0.0000181 -0.0000114 0.0000000 3017 8 H 1.0 0.0000181 0.0000114 0.0000000 3018 9 H 1.0 0.0000102 0.0000254 0.0000000 3019 10 H 1.0 -0.0000102 -0.0000254 0.0000000 3020 11 C 6.0 -0.0000327 -0.0000160 0.0000000 3021 12 C 6.0 0.0000327 0.0000160 0.0000000 3022 13 H 1.0 0.0000078 0.0000075 0.0000000 3023 14 H 1.0 -0.0000078 -0.0000075 0.0000000 3024 15 C 6.0 -0.0000077 -0.0000068 0.0000000 3025 16 C 6.0 0.0000077 0.0000068 0.0000000 3026 17 H 1.0 0.0000107 0.0000108 0.0000000 3027 18 H 1.0 -0.0000107 -0.0000108 0.0000000 3028 19 H 1.0 0.0000015 0.0000035 0.0000000 3029 20 H 1.0 -0.0000015 -0.0000035 0.0000000 3030 3031 MAXIMUM GRADIENT = 0.0001071 RMS GRADIENT = 0.0000296 3032 3033 NSERCH: 5 E= -382.0506677305 GRAD. MAX= 0.0001071 R.M.S.= 0.0000296 3034 3035 HESSIAN UPDATED USING THE BFGS FORMULA 3036 ACTUAL ENERGY CHANGE WAS -0.0000006523 3037 PREDICTED ENERGY CHANGE WAS -0.0000007160 RATIO= 0.911 3038 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP 3039 NR STEP HAS LENGTH = 0.000917 3040 RADIUS OF STEP TAKEN= 0.00092 CURRENT TRUST RADIUS= 0.05000 3041 3042 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... 3043 3044 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 3045 ATOM CHARGE X Y Z 3046 ------------------------------------------------------------ 3047 C 6.0 -1.4168673288 0.2341505881 0.0000000000 3048 C 6.0 -0.4900322136 1.3135419790 -0.0000000000 3049 C 6.0 0.8940976886 1.0875715773 -0.0000000000 3050 H 1.0 -0.8722230618 2.3437685965 0.0000000000 3051 H 1.0 1.5794302948 1.9451120758 0.0000000000 3052 C 6.0 2.8846551287 -0.5337120167 -0.0000000000 3053 H 1.0 3.1289437133 -1.6068040753 -0.0000000000 3054 C 6.0 3.8864709089 0.3629441311 0.0000000000 3055 H 1.0 3.7115440388 1.4452033200 0.0000000000 3056 H 1.0 4.9353327682 0.0437267381 0.0000000000 3057 COORDINATES OF ALL ATOMS ARE (ANGS) 3058 ATOM CHARGE X Y Z 3059 ------------------------------------------------------------ 3060 C 6.0 1.4168673288 -0.2341505881 -0.0000000000 3061 C 6.0 -1.4168673288 0.2341505881 0.0000000000 3062 C 6.0 0.4900322136 -1.3135419790 0.0000000000 3063 C 6.0 -0.4900322136 1.3135419790 -0.0000000000 3064 C 6.0 -0.8940976886 -1.0875715773 0.0000000000 3065 C 6.0 0.8940976886 1.0875715773 -0.0000000000 3066 H 1.0 0.8722230618 -2.3437685965 0.0000000000 3067 H 1.0 -0.8722230618 2.3437685965 0.0000000000 3068 H 1.0 -1.5794302948 -1.9451120758 0.0000000000 3069 H 1.0 1.5794302948 1.9451120758 0.0000000000 3070 C 6.0 -2.8846551287 0.5337120167 0.0000000000 3071 C 6.0 2.8846551287 -0.5337120167 -0.0000000000 3072 H 1.0 -3.1289437133 1.6068040753 0.0000000000 3073 H 1.0 3.1289437133 -1.6068040753 -0.0000000000 3074 C 6.0 -3.8864709089 -0.3629441311 -0.0000000000 3075 C 6.0 3.8864709089 0.3629441311 0.0000000000 3076 H 1.0 -3.7115440388 -1.4452033200 0.0000000000 3077 H 1.0 3.7115440388 1.4452033200 0.0000000000 3078 H 1.0 -4.9353327682 -0.0437267381 0.0000000000 3079 H 1.0 4.9353327682 0.0437267381 0.0000000000 3080 3081 INTERNUCLEAR DISTANCES (ANGS.) 3082 ------------------------------ 3083 3084 1 C 2 C 3 C 4 C 5 C 3085 3086 1 C 0.0000000 2.8721696 * 1.4227119 * 2.4559353 * 2.4635111 * 3087 2 C 2.8721696 * 0.0000000 2.4559353 * 1.4227119 * 1.4213506 * 3088 3 C 1.4227119 * 2.4559353 * 0.0000000 2.8039430 * 1.4024544 * 3089 4 C 2.4559353 * 1.4227119 * 2.8039430 * 0.0000000 2.4348748 * 3090 5 C 2.4635111 * 1.4213506 * 1.4024544 * 2.4348748 * 0.0000000 3091 6 C 1.4213506 * 2.4635111 * 2.4348748 * 1.4024544 * 2.8158286 * 3092 7 H 2.1787899 * 3.4475502 1.0988343 * 3.9027759 2.1674686 * 3093 8 H 3.4475502 2.1787899 * 3.9027759 1.0988343 * 3.4314099 3094 9 H 3.4503896 2.1853175 * 2.1636903 * 3.4359299 1.0977506 * 3095 10 H 2.1853175 * 3.4503896 3.4359299 2.1636903 * 3.9135037 3096 11 C 4.3695204 1.4980448 * 3.8471888 2.5184030 * 2.5672708 * 3097 12 C 1.4980448 * 4.3695204 2.5184030 * 3.8471888 3.8191273 3098 13 H 4.9044380 2.1943981 * 4.6503127 2.6551566 * 3.5005995 3099 14 H 2.1943981 * 4.9044380 2.6551566 * 4.6503127 4.0564103 3100 15 C 5.3049019 2.5407605 * 4.4785506 3.7876644 3.0788606 3101 16 C 2.5407605 * 5.3049019 3.7876644 4.4785506 4.9957814 3102 17 H 5.2694641 2.8435490 * 4.2036386 4.2413222 2.8400536 * 3103 18 H 2.8435490 * 5.2694641 4.2413222 4.2036386 5.2561283 3104 19 H 6.3550537 3.5294213 5.5719849 4.6478893 4.1738703 3105 20 H 3.5294213 6.3550537 4.6478893 5.5719849 5.9381896 3106 3107 6 C 7 H 8 H 9 H 10 H 3108 3109 1 C 1.4213506 * 2.1787899 * 3.4475502 3.4503896 2.1853175 * 3110 2 C 2.4635111 * 3.4475502 2.1787899 * 2.1853175 * 3.4503896 3111 3 C 2.4348748 * 1.0988343 * 3.9027759 2.1636903 * 3.4359299 3112 4 C 1.4024544 * 3.9027759 1.0988343 * 3.4359299 2.1636903 * 3113 5 C 2.8158286 * 2.1674686 * 3.4314099 1.0977506 * 3.9135037 3114 6 C 0.0000000 3.4314099 2.1674686 * 3.9135037 1.0977506 * 3115 7 H 3.4314099 0.0000000 5.0016095 2.4838541 * 4.3467965 3116 8 H 2.1674686 * 5.0016095 0.0000000 4.3467965 2.4838541 * 3117 9 H 3.9135037 2.4838541 * 4.3467965 0.0000000 5.0112118 3118 10 H 1.0977506 * 4.3467965 2.4838541 * 5.0112118 0.0000000 3119 11 C 3.8191273 4.7322329 2.7066931 * 2.8014605 * 4.6818916 3120 12 C 2.5672708 * 2.7066931 * 4.7322329 4.6818916 2.8014605 * 3121 13 H 4.0564103 5.6228427 2.3740061 * 3.8751903 4.7205125 3122 14 H 3.5005995 2.3740061 * 5.6228427 4.7205125 3.8751903 3123 15 C 4.9957814 5.1544965 4.0511707 2.7974438 * 5.9332284 3124 16 C 3.0788606 4.0511707 5.1544965 5.9332284 2.7974438 * 3125 17 H 5.2561283 4.6710106 4.7347705 2.1899356 * 6.2839994 3126 18 H 2.8400536 * 4.7347705 4.6710106 6.2839994 2.1899356 * 3127 19 H 5.9381896 6.2464308 4.7126420 3.8571165 6.8115797 3128 20 H 4.1738703 4.7126420 6.2464308 6.8115797 3.8571165 3129 3130 11 C 12 C 13 H 14 H 15 C 3131 3132 1 C 4.3695204 1.4980448 * 4.9044380 2.1943981 * 5.3049019 3133 2 C 1.4980448 * 4.3695204 2.1943981 * 4.9044380 2.5407605 * 3134 3 C 3.8471888 2.5184030 * 4.6503127 2.6551566 * 4.4785506 3135 4 C 2.5184030 * 3.8471888 2.6551566 * 4.6503127 3.7876644 3136 5 C 2.5672708 * 3.8191273 3.5005995 4.0564103 3.0788606 3137 6 C 3.8191273 2.5672708 * 4.0564103 3.5005995 4.9957814 3138 7 H 4.7322329 2.7066931 * 5.6228427 2.3740061 * 5.1544965 3139 8 H 2.7066931 * 4.7322329 2.3740061 * 5.6228427 4.0511707 3140 9 H 2.8014605 * 4.6818916 3.8751903 4.7205125 2.7974438 * 3141 10 H 4.6818916 2.8014605 * 4.7205125 3.8751903 5.9332284 3142 11 C 0.0000000 5.8672255 1.1005469 * 6.3831951 1.3444802 * 3143 12 C 5.8672255 0.0000000 6.3831951 1.1005469 * 6.7732791 3144 13 H 1.1005469 * 6.3831951 0.0000000 7.0348015 2.1103923 * 3145 14 H 6.3831951 1.1005469 * 7.0348015 0.0000000 7.1248319 3146 15 C 1.3444802 * 6.7732791 2.1103923 * 7.1248319 0.0000000 3147 16 C 6.7732791 1.3444802 * 7.1248319 2.1103923 * 7.8067623 3148 17 H 2.1447264 * 6.6588783 3.1071164 6.8423963 1.0963049 * 3149 18 H 6.6588783 2.1447264 * 6.8423963 3.1071164 7.8102003 3150 19 H 2.1304258 * 7.8353236 2.4468946 * 8.2143634 1.0963626 * 3151 20 H 7.8353236 2.1304258 * 8.2143634 2.4468946 * 8.8311721 3152 3153 16 C 17 H 18 H 19 H 20 H 3154 3155 1 C 2.5407605 * 5.2694641 2.8435490 * 6.3550537 3.5294213 3156 2 C 5.3049019 2.8435490 * 5.2694641 3.5294213 6.3550537 3157 3 C 3.7876644 4.2036386 4.2413222 5.5719849 4.6478893 3158 4 C 4.4785506 4.2413222 4.2036386 4.6478893 5.5719849 3159 5 C 4.9957814 2.8400536 * 5.2561283 4.1738703 5.9381896 3160 6 C 3.0788606 5.2561283 2.8400536 * 5.9381896 4.1738703 3161 7 H 4.0511707 4.6710106 4.7347705 6.2464308 4.7126420 3162 8 H 5.1544965 4.7347705 4.6710106 4.7126420 6.2464308 3163 9 H 5.9332284 2.1899356 * 6.2839994 3.8571165 6.8115797 3164 10 H 2.7974438 * 6.2839994 2.1899356 * 6.8115797 3.8571165 3165 11 C 6.7732791 2.1447264 * 6.6588783 2.1304258 * 7.8353236 3166 12 C 1.3444802 * 6.6588783 2.1447264 * 7.8353236 2.1304258 * 3167 13 H 7.1248319 3.1071164 6.8423963 2.4468946 * 8.2143634 3168 14 H 2.1103923 * 6.8423963 3.1071164 8.2143634 2.4468946 * 3169 15 C 7.8067623 1.0963049 * 7.8102003 1.0963626 * 8.8311721 3170 16 C 0.0000000 7.8102003 1.0963049 * 8.8311721 1.0963626 * 3171 17 H 7.8102003 0.0000000 7.9659706 1.8605901 * 8.7741319 3172 18 H 1.0963049 * 7.9659706 0.0000000 8.7741319 1.8605901 * 3173 19 H 8.8311721 1.8605901 * 8.7741319 0.0000000 9.8710529 3174 20 H 1.0963626 * 8.7741319 1.8605901 * 9.8710529 0.0000000 3175 3176 * ... LESS THAN 3.000 3177 3178 ...... END OF ONE-ELECTRON INTEGRALS ...... 3179 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 44.4 ( 0.7 MIN) 3180 TOTAL WALL CLOCK TIME= 38.5 SECONDS, CPU UTILIZATION IS 115.38% 3181 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347509 3182 25 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. 3183 ...... END OF TWO-ELECTRON INTEGRALS ..... 3184 CPU 0: STEP CPU TIME= 0.15 TOTAL CPU TIME= 44.6 ( 0.7 MIN) 3185 TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 115.50% 3186 3187 -------------------------- 3188 R-B3LYP SCF CALCULATION 3189 -------------------------- 3190 DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 3191 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) 3192 HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) 3193 3194 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 3195 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 3196 3197 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 3198 * * * INITIATING DIIS PROCEDURE * * * 3199 1 0 0 -382.0519288101 -382.0519288101 0.000376772 0.000425505 3200 2 1 0 -382.0519295028 -0.0000006927 0.000205072 0.000080726 3201 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3202 * * * INITIATING DIIS PROCEDURE * * * 3203 3 2 0 -382.0506670652 0.0012624376 0.000310121 0.000395151 3204 4 3 0 -382.0506676920 -0.0000006268 0.000448041 0.000113378 3205 5 4 0 -382.0506676746 0.0000000174 0.000310038 0.000160196 3206 6 5 0 -382.0506677617 -0.0000000871 0.000044057 0.000028342 3207 7 6 0 -382.0506677654 -0.0000000037 0.000003635 0.000001943 3208 8 7 0 -382.0506677654 -0.0000000000 0.000001250 0.000000893 3209 3210 ----------------- 3211 DENSITY CONVERGED 3212 ----------------- 3213 TIME TO FORM FOCK OPERATORS= 4.1 SECONDS ( 0.5 SEC/ITER) 3214 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 3215 3216 FINAL R-B3LYP ENERGY IS -382.0506677654 AFTER 8 ITERATIONS 3217 DFT EXCHANGE + CORRELATION ENERGY = -46.5255448988 3218 TOTAL ELECTRON NUMBER = 69.9994546853 3219 ...... END OF RHF CALCULATION ...... 3220 CPU 0: STEP CPU TIME= 4.77 TOTAL CPU TIME= 49.3 ( 0.8 MIN) 3221 TOTAL WALL CLOCK TIME= 42.7 SECONDS, CPU UTILIZATION IS 115.47% 3222 ..... END OF 1-ELECTRON GRADIENT ...... 3223 CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 49.4 ( 0.8 MIN) 3224 TOTAL WALL CLOCK TIME= 42.8 SECONDS, CPU UTILIZATION IS 115.51% 3225 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 669927 WORDS. 3226 CPU 0: STEP CPU TIME= 1.93 TOTAL CPU TIME= 51.3 ( 0.9 MIN) 3227 TOTAL WALL CLOCK TIME= 44.6 SECONDS, CPU UTILIZATION IS 114.97% 3228 ...... END OF 2-ELECTRON GRADIENT ...... 3229 CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 51.4 ( 0.9 MIN) 3230 TOTAL WALL CLOCK TIME= 44.7 SECONDS, CPU UTILIZATION IS 114.92% 3231 3232 NSERCH= 6 ENERGY= -382.0506678 3233 3234 ----------------------- 3235 GRADIENT (HARTREE/BOHR) 3236 ----------------------- 3237 ATOM ZNUC DE/DX DE/DY DE/DZ 3238 -------------------------------------------------------------- 3239 1 C 6.0 -0.0000063 0.0000152 0.0000000 3240 2 C 6.0 0.0000063 -0.0000152 0.0000000 3241 3 C 6.0 -0.0000099 -0.0000391 0.0000000 3242 4 C 6.0 0.0000099 0.0000391 0.0000000 3243 5 C 6.0 0.0000083 0.0000340 0.0000000 3244 6 C 6.0 -0.0000083 -0.0000340 0.0000000 3245 7 H 1.0 0.0000024 0.0000052 0.0000000 3246 8 H 1.0 -0.0000024 -0.0000052 0.0000000 3247 9 H 1.0 0.0000083 -0.0000193 0.0000000 3248 10 H 1.0 -0.0000083 0.0000193 0.0000000 3249 11 C 6.0 0.0000017 0.0000270 0.0000000 3250 12 C 6.0 -0.0000017 -0.0000270 0.0000000 3251 13 H 1.0 -0.0000025 -0.0000092 0.0000000 3252 14 H 1.0 0.0000025 0.0000092 0.0000000 3253 15 C 6.0 -0.0000147 0.0000143 0.0000000 3254 16 C 6.0 0.0000147 -0.0000143 0.0000000 3255 17 H 1.0 -0.0000060 -0.0000074 0.0000000 3256 18 H 1.0 0.0000060 0.0000074 0.0000000 3257 19 H 1.0 0.0000107 -0.0000131 0.0000000 3258 20 H 1.0 -0.0000107 0.0000131 0.0000000 3259 3260 MAXIMUM GRADIENT = 0.0000391 RMS GRADIENT = 0.0000132 3261 3262 NSERCH: 6 E= -382.0506677654 GRAD. MAX= 0.0000391 R.M.S.= 0.0000132 3263 3264 3265 ***** EQUILIBRIUM GEOMETRY LOCATED ***** 3266 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) 3267 ATOM CHARGE X Y Z 3268 ------------------------------------------------------------ 3269 C 6.0 -1.4168673288 0.2341505881 0.0000000000 3270 C 6.0 -0.4900322136 1.3135419790 -0.0000000000 3271 C 6.0 0.8940976886 1.0875715773 -0.0000000000 3272 H 1.0 -0.8722230618 2.3437685965 0.0000000000 3273 H 1.0 1.5794302948 1.9451120758 0.0000000000 3274 C 6.0 2.8846551287 -0.5337120167 -0.0000000000 3275 H 1.0 3.1289437133 -1.6068040753 -0.0000000000 3276 C 6.0 3.8864709089 0.3629441311 0.0000000000 3277 H 1.0 3.7115440388 1.4452033200 0.0000000000 3278 H 1.0 4.9353327682 0.0437267381 0.0000000000 3279 COORDINATES OF ALL ATOMS ARE (ANGS) 3280 ATOM CHARGE X Y Z 3281 ------------------------------------------------------------ 3282 C 6.0 1.4168673288 -0.2341505881 -0.0000000000 3283 C 6.0 -1.4168673288 0.2341505881 0.0000000000 3284 C 6.0 0.4900322136 -1.3135419790 0.0000000000 3285 C 6.0 -0.4900322136 1.3135419790 -0.0000000000 3286 C 6.0 -0.8940976886 -1.0875715773 0.0000000000 3287 C 6.0 0.8940976886 1.0875715773 -0.0000000000 3288 H 1.0 0.8722230618 -2.3437685965 0.0000000000 3289 H 1.0 -0.8722230618 2.3437685965 0.0000000000 3290 H 1.0 -1.5794302948 -1.9451120758 0.0000000000 3291 H 1.0 1.5794302948 1.9451120758 0.0000000000 3292 C 6.0 -2.8846551287 0.5337120167 0.0000000000 3293 C 6.0 2.8846551287 -0.5337120167 -0.0000000000 3294 H 1.0 -3.1289437133 1.6068040753 0.0000000000 3295 H 1.0 3.1289437133 -1.6068040753 -0.0000000000 3296 C 6.0 -3.8864709089 -0.3629441311 -0.0000000000 3297 C 6.0 3.8864709089 0.3629441311 0.0000000000 3298 H 1.0 -3.7115440388 -1.4452033200 0.0000000000 3299 H 1.0 3.7115440388 1.4452033200 0.0000000000 3300 H 1.0 -4.9353327682 -0.0437267381 0.0000000000 3301 H 1.0 4.9353327682 0.0437267381 0.0000000000 3302 3303 INTERNUCLEAR DISTANCES (ANGS.) 3304 ------------------------------ 3305 3306 1 C 2 C 3 C 4 C 5 C 3307 3308 1 C 0.0000000 2.8721696 * 1.4227119 * 2.4559353 * 2.4635111 * 3309 2 C 2.8721696 * 0.0000000 2.4559353 * 1.4227119 * 1.4213506 * 3310 3 C 1.4227119 * 2.4559353 * 0.0000000 2.8039430 * 1.4024544 * 3311 4 C 2.4559353 * 1.4227119 * 2.8039430 * 0.0000000 2.4348748 * 3312 5 C 2.4635111 * 1.4213506 * 1.4024544 * 2.4348748 * 0.0000000 3313 6 C 1.4213506 * 2.4635111 * 2.4348748 * 1.4024544 * 2.8158286 * 3314 7 H 2.1787899 * 3.4475502 1.0988343 * 3.9027759 2.1674686 * 3315 8 H 3.4475502 2.1787899 * 3.9027759 1.0988343 * 3.4314099 3316 9 H 3.4503896 2.1853175 * 2.1636903 * 3.4359299 1.0977506 * 3317 10 H 2.1853175 * 3.4503896 3.4359299 2.1636903 * 3.9135037 3318 11 C 4.3695204 1.4980448 * 3.8471888 2.5184030 * 2.5672708 * 3319 12 C 1.4980448 * 4.3695204 2.5184030 * 3.8471888 3.8191273 3320 13 H 4.9044380 2.1943981 * 4.6503127 2.6551566 * 3.5005995 3321 14 H 2.1943981 * 4.9044380 2.6551566 * 4.6503127 4.0564103 3322 15 C 5.3049019 2.5407605 * 4.4785506 3.7876644 3.0788606 3323 16 C 2.5407605 * 5.3049019 3.7876644 4.4785506 4.9957814 3324 17 H 5.2694641 2.8435490 * 4.2036386 4.2413222 2.8400536 * 3325 18 H 2.8435490 * 5.2694641 4.2413222 4.2036386 5.2561283 3326 19 H 6.3550537 3.5294213 5.5719849 4.6478893 4.1738703 3327 20 H 3.5294213 6.3550537 4.6478893 5.5719849 5.9381896 3328 3329 6 C 7 H 8 H 9 H 10 H 3330 3331 1 C 1.4213506 * 2.1787899 * 3.4475502 3.4503896 2.1853175 * 3332 2 C 2.4635111 * 3.4475502 2.1787899 * 2.1853175 * 3.4503896 3333 3 C 2.4348748 * 1.0988343 * 3.9027759 2.1636903 * 3.4359299 3334 4 C 1.4024544 * 3.9027759 1.0988343 * 3.4359299 2.1636903 * 3335 5 C 2.8158286 * 2.1674686 * 3.4314099 1.0977506 * 3.9135037 3336 6 C 0.0000000 3.4314099 2.1674686 * 3.9135037 1.0977506 * 3337 7 H 3.4314099 0.0000000 5.0016095 2.4838541 * 4.3467965 3338 8 H 2.1674686 * 5.0016095 0.0000000 4.3467965 2.4838541 * 3339 9 H 3.9135037 2.4838541 * 4.3467965 0.0000000 5.0112118 3340 10 H 1.0977506 * 4.3467965 2.4838541 * 5.0112118 0.0000000 3341 11 C 3.8191273 4.7322329 2.7066931 * 2.8014605 * 4.6818916 3342 12 C 2.5672708 * 2.7066931 * 4.7322329 4.6818916 2.8014605 * 3343 13 H 4.0564103 5.6228427 2.3740061 * 3.8751903 4.7205125 3344 14 H 3.5005995 2.3740061 * 5.6228427 4.7205125 3.8751903 3345 15 C 4.9957814 5.1544965 4.0511707 2.7974438 * 5.9332284 3346 16 C 3.0788606 4.0511707 5.1544965 5.9332284 2.7974438 * 3347 17 H 5.2561283 4.6710106 4.7347705 2.1899356 * 6.2839994 3348 18 H 2.8400536 * 4.7347705 4.6710106 6.2839994 2.1899356 * 3349 19 H 5.9381896 6.2464308 4.7126420 3.8571165 6.8115797 3350 20 H 4.1738703 4.7126420 6.2464308 6.8115797 3.8571165 3351 3352 11 C 12 C 13 H 14 H 15 C 3353 3354 1 C 4.3695204 1.4980448 * 4.9044380 2.1943981 * 5.3049019 3355 2 C 1.4980448 * 4.3695204 2.1943981 * 4.9044380 2.5407605 * 3356 3 C 3.8471888 2.5184030 * 4.6503127 2.6551566 * 4.4785506 3357 4 C 2.5184030 * 3.8471888 2.6551566 * 4.6503127 3.7876644 3358 5 C 2.5672708 * 3.8191273 3.5005995 4.0564103 3.0788606 3359 6 C 3.8191273 2.5672708 * 4.0564103 3.5005995 4.9957814 3360 7 H 4.7322329 2.7066931 * 5.6228427 2.3740061 * 5.1544965 3361 8 H 2.7066931 * 4.7322329 2.3740061 * 5.6228427 4.0511707 3362 9 H 2.8014605 * 4.6818916 3.8751903 4.7205125 2.7974438 * 3363 10 H 4.6818916 2.8014605 * 4.7205125 3.8751903 5.9332284 3364 11 C 0.0000000 5.8672255 1.1005469 * 6.3831951 1.3444802 * 3365 12 C 5.8672255 0.0000000 6.3831951 1.1005469 * 6.7732791 3366 13 H 1.1005469 * 6.3831951 0.0000000 7.0348015 2.1103923 * 3367 14 H 6.3831951 1.1005469 * 7.0348015 0.0000000 7.1248319 3368 15 C 1.3444802 * 6.7732791 2.1103923 * 7.1248319 0.0000000 3369 16 C 6.7732791 1.3444802 * 7.1248319 2.1103923 * 7.8067623 3370 17 H 2.1447264 * 6.6588783 3.1071164 6.8423963 1.0963049 * 3371 18 H 6.6588783 2.1447264 * 6.8423963 3.1071164 7.8102003 3372 19 H 2.1304258 * 7.8353236 2.4468946 * 8.2143634 1.0963626 * 3373 20 H 7.8353236 2.1304258 * 8.2143634 2.4468946 * 8.8311721 3374 3375 16 C 17 H 18 H 19 H 20 H 3376 3377 1 C 2.5407605 * 5.2694641 2.8435490 * 6.3550537 3.5294213 3378 2 C 5.3049019 2.8435490 * 5.2694641 3.5294213 6.3550537 3379 3 C 3.7876644 4.2036386 4.2413222 5.5719849 4.6478893 3380 4 C 4.4785506 4.2413222 4.2036386 4.6478893 5.5719849 3381 5 C 4.9957814 2.8400536 * 5.2561283 4.1738703 5.9381896 3382 6 C 3.0788606 5.2561283 2.8400536 * 5.9381896 4.1738703 3383 7 H 4.0511707 4.6710106 4.7347705 6.2464308 4.7126420 3384 8 H 5.1544965 4.7347705 4.6710106 4.7126420 6.2464308 3385 9 H 5.9332284 2.1899356 * 6.2839994 3.8571165 6.8115797 3386 10 H 2.7974438 * 6.2839994 2.1899356 * 6.8115797 3.8571165 3387 11 C 6.7732791 2.1447264 * 6.6588783 2.1304258 * 7.8353236 3388 12 C 1.3444802 * 6.6588783 2.1447264 * 7.8353236 2.1304258 * 3389 13 H 7.1248319 3.1071164 6.8423963 2.4468946 * 8.2143634 3390 14 H 2.1103923 * 6.8423963 3.1071164 8.2143634 2.4468946 * 3391 15 C 7.8067623 1.0963049 * 7.8102003 1.0963626 * 8.8311721 3392 16 C 0.0000000 7.8102003 1.0963049 * 8.8311721 1.0963626 * 3393 17 H 7.8102003 0.0000000 7.9659706 1.8605901 * 8.7741319 3394 18 H 1.0963049 * 7.9659706 0.0000000 8.7741319 1.8605901 * 3395 19 H 8.8311721 1.8605901 * 8.7741319 0.0000000 9.8710529 3396 20 H 1.0963626 * 8.7741319 1.8605901 * 9.8710529 0.0000000 3397 3398 * ... LESS THAN 3.000 3399 3400 3401 NUCLEAR ENERGY = 445.7805443122 3402 ELECTRONIC ENERGY = -827.8312120776 3403 TOTAL ENERGY = -382.0506677654 3404 3405 ------------------ 3406 MOLECULAR ORBITALS 3407 ------------------ 3408 3409 1 2 3 4 5 3410 -10.0162 -10.0162 -10.0041 -10.0041 -10.0028 3411 BU AG BU AG BU 3412 1 C 1 S 0.699287 -0.699285 0.028143 -0.028349 -0.027399 3413 2 C 1 S 0.031565 -0.031358 -0.004119 0.004064 0.007825 3414 3 C 1 X -0.000917 0.000647 -0.004146 0.004119 -0.002841 3415 4 C 1 Y 0.000028 0.000027 0.000677 -0.000669 0.002086 3416 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3417 6 C 2 S -0.699287 -0.699285 -0.028143 -0.028349 0.027399 3418 7 C 2 S -0.031565 -0.031358 0.004119 0.004064 -0.007825 3419 8 C 2 X -0.000917 -0.000647 -0.004146 -0.004119 -0.002841 3420 9 C 2 Y 0.000028 -0.000027 0.000677 0.000669 0.002086 3421 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3422 11 C 3 S -0.018592 0.019065 -0.008601 0.011406 -0.321025 3423 12 C 3 S -0.007725 0.006912 -0.000527 0.000549 -0.020126 3424 13 C 3 X -0.002632 0.003002 0.000005 0.000062 0.004179 3425 14 C 3 Y -0.003527 0.003319 -0.000129 0.000190 -0.001071 3426 15 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3427 16 C 4 S 0.018592 0.019065 0.008601 0.011406 0.321025 3428 17 C 4 S 0.007725 0.006912 0.000527 0.000549 0.020126 3429 18 C 4 X -0.002632 -0.003002 0.000005 -0.000062 0.004179 3430 19 C 4 Y -0.003527 -0.003319 -0.000129 -0.000190 -0.001071 3431 20 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3432 21 C 5 S 0.019232 0.019475 0.007667 0.010311 0.621491 3433 22 C 5 S 0.007714 0.006880 0.000440 0.000427 0.030576 3434 23 C 5 X -0.001337 -0.001766 0.000075 0.000014 0.002780 3435 24 C 5 Y 0.004172 0.004061 0.000134 0.000211 0.000262 3436 25 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3437 26 C 6 S -0.019232 0.019475 -0.007667 0.010311 -0.621491 3438 27 C 6 S -0.007714 0.006880 -0.000440 0.000427 -0.030576 3439 28 C 6 X -0.001337 0.001766 0.000075 -0.000014 0.002780 3440 29 C 6 Y 0.004172 -0.004061 0.000134 -0.000211 0.000262 3441 30 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3442 31 H 7 S 0.000333 -0.000220 0.000076 -0.000081 0.003066 3443 32 H 8 S -0.000333 -0.000220 -0.000076 -0.000081 -0.003066 3444 33 H 9 S -0.000333 -0.000223 0.000060 0.000061 -0.005713 3445 34 H 10 S 0.000333 -0.000223 -0.000060 0.000061 0.005713 3446 35 C 11 S 0.027535 0.027900 -0.699822 -0.699741 0.009746 3447 36 C 11 S 0.006726 0.006793 -0.030781 -0.030762 0.000548 3448 37 C 11 X 0.003970 0.004007 0.001076 0.001086 -0.000043 3449 38 C 11 Y -0.000911 -0.000919 0.000736 0.000734 -0.000052 3450 39 C 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000 3451 40 C 12 S -0.027535 0.027900 0.699822 -0.699741 -0.009746 3452 41 C 12 S -0.006726 0.006793 0.030781 -0.030762 -0.000548 3453 42 C 12 X 0.003970 -0.004007 0.001076 -0.001086 -0.000043 3454 43 C 12 Y -0.000911 0.000919 0.000736 -0.000734 -0.000052 3455 44 C 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000 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20 S 0.356270 -0.287308 0.344098 -0.246788 0.327385 3984 3985 --------------------------------------------------------------------- 3986 PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX 3987 --------------------------------------------------------------------- 3988 3989 ----------------- 3990 ENERGY COMPONENTS 3991 ----------------- 3992 3993 WAVEFUNCTION NORMALIZATION = 1.0000000000 3994 3995 ONE ELECTRON ENERGY = -1400.3296051840 3996 TWO ELECTRON ENERGY = 572.4983931064 3997 NUCLEAR REPULSION ENERGY = 445.7805443122 3998 ------------------ 3999 TOTAL ENERGY = -382.0506677654 4000 4001 ELECTRON-ELECTRON POTENTIAL ENERGY = 572.4983931064 4002 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1776.1698060858 4003 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.7805443122 4004 ------------------ 4005 TOTAL POTENTIAL ENERGY = -757.8908686672 4006 TOTAL KINETIC ENERGY = 375.8402009018 4007 VIRIAL RATIO (V/T) = 2.0165242219 4008 4009 --------------------------------------- 4010 MULLIKEN AND LOWDIN POPULATION ANALYSES 4011 --------------------------------------- 4012 4013 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 4014 4015 1 2 3 4 5 4016 4017 2.000000 2.000000 2.000000 2.000000 2.000000 4018 4019 1 0.998999 0.998893 0.000980 0.001009 0.000543 4020 2 0.998999 0.998893 0.000980 0.001009 0.000543 4021 3 -0.000039 0.000002 0.000149 0.000263 0.210454 4022 4 -0.000039 0.000002 0.000149 0.000263 0.210454 4023 5 0.000012 0.000040 0.000118 0.000215 0.789398 4024 6 0.000012 0.000040 0.000118 0.000215 0.789398 4025 7 0.000002 0.000001 0.000000 0.000000 -0.000116 4026 8 0.000002 0.000001 0.000000 0.000000 -0.000116 4027 9 0.000002 0.000001 -0.000000 -0.000000 -0.000476 4028 10 0.000002 0.000001 -0.000000 -0.000000 -0.000476 4029 11 0.001024 0.001061 1.000241 1.000001 0.000196 4030 12 0.001024 0.001061 1.000241 1.000001 0.000196 4031 13 0.000001 0.000001 -0.000626 -0.000625 -0.000000 4032 14 0.000001 0.000001 -0.000626 -0.000625 -0.000000 4033 15 0.000000 0.000000 -0.000866 -0.000866 0.000001 4034 16 0.000000 0.000000 -0.000866 -0.000866 0.000001 4035 17 -0.000000 -0.000000 0.000001 0.000001 0.000000 4036 18 -0.000000 -0.000000 0.000001 0.000001 0.000000 4037 19 0.000000 0.000000 0.000002 0.000002 -0.000000 4038 20 0.000000 0.000000 0.000002 0.000002 -0.000000 4039 4040 6 7 8 9 10 4041 4042 2.000000 2.000000 2.000000 2.000000 2.000000 4043 4044 1 -0.000491 -0.000511 0.000604 0.000001 0.000001 4045 2 -0.000491 -0.000511 0.000604 0.000001 0.000001 4046 3 0.250357 0.790040 0.749995 0.000000 0.000001 4047 4 0.250357 0.790040 0.749995 0.000000 0.000001 4048 5 0.750700 0.211087 0.249677 0.000001 0.000001 4049 6 0.750700 0.211087 0.249677 0.000001 0.000001 4050 7 -0.000134 -0.000501 -0.000495 -0.000000 -0.000000 4051 8 -0.000134 -0.000501 -0.000495 -0.000000 -0.000000 4052 9 -0.000451 -0.000144 -0.000181 0.000000 0.000000 4053 10 -0.000451 -0.000144 -0.000181 0.000000 0.000000 4054 11 0.000018 0.000030 0.000401 -0.000867 -0.000867 4055 12 0.000018 0.000030 0.000401 -0.000867 -0.000867 4056 13 0.000000 -0.000000 -0.000001 0.000000 0.000000 4057 14 0.000000 -0.000000 -0.000001 0.000000 0.000000 4058 15 0.000000 -0.000000 0.000002 1.002118 1.002117 4059 16 0.000000 -0.000000 0.000002 1.002118 1.002117 4060 17 0.000000 0.000000 0.000000 -0.000626 -0.000626 4061 18 0.000000 0.000000 0.000000 -0.000626 -0.000626 4062 19 0.000000 0.000000 -0.000000 -0.000627 -0.000627 4063 20 0.000000 0.000000 -0.000000 -0.000627 -0.000627 4064 4065 11 12 13 14 15 4066 4067 2.000000 2.000000 2.000000 2.000000 2.000000 4068 4069 1 0.315870 0.272176 0.059994 0.095988 0.228100 4070 2 0.315870 0.272176 0.059994 0.095988 0.228100 4071 3 0.272852 0.065144 0.058759 0.414318 0.089713 4072 4 0.272852 0.065144 0.058759 0.414318 0.089713 4073 5 0.272172 0.072703 0.053512 0.360674 0.142139 4074 6 0.272172 0.072703 0.053512 0.360674 0.142139 4075 7 0.017596 0.005663 0.003323 0.062636 0.006166 4076 8 0.017596 0.005663 0.003323 0.062636 0.006166 4077 9 0.017679 0.007375 0.001538 0.052960 0.015552 4078 10 0.017679 0.007375 0.001538 0.052960 0.015552 4079 11 0.074577 0.326241 0.356496 0.005783 0.151320 4080 12 0.074577 0.326241 0.356496 0.005783 0.151320 4081 13 0.006088 0.034577 0.039878 0.000817 0.008072 4082 14 0.006088 0.034577 0.039878 0.000817 0.008072 4083 15 0.020275 0.183515 0.350692 0.004804 0.275540 4084 16 0.020275 0.183515 0.350692 0.004804 0.275540 4085 17 0.001905 0.018072 0.037140 0.001542 0.034726 4086 18 0.001905 0.018072 0.037140 0.001542 0.034726 4087 19 0.000986 0.014533 0.038669 0.000478 0.048672 4088 20 0.000986 0.014533 0.038669 0.000478 0.048672 4089 4090 16 17 18 19 20 4091 4092 2.000000 2.000000 2.000000 2.000000 2.000000 4093 4094 1 0.195916 0.225746 0.087624 0.130283 0.093811 4095 2 0.195916 0.225746 0.087624 0.130283 0.093811 4096 3 0.124170 0.282586 0.048727 0.169678 0.144313 4097 4 0.124170 0.282586 0.048727 0.169678 0.144313 4098 5 0.156413 0.227157 0.048121 0.233343 0.097365 4099 6 0.156413 0.227157 0.048121 0.233343 0.097365 4100 7 0.001802 0.126353 0.009494 0.039281 0.063341 4101 8 0.001802 0.126353 0.009494 0.039281 0.063341 4102 9 0.053330 0.029970 0.012510 0.112697 0.030088 4103 10 0.053330 0.029970 0.012510 0.112697 0.030088 4104 11 0.173827 0.038864 0.260495 0.084214 0.201910 4105 12 0.173827 0.038864 0.260495 0.084214 0.201910 4106 13 0.031187 0.005386 0.118453 0.048981 0.078599 4107 14 0.031187 0.005386 0.118453 0.048981 0.078599 4108 15 0.164040 0.041715 0.242067 0.110026 0.177599 4109 16 0.164040 0.041715 0.242067 0.110026 0.177599 4110 17 0.052595 0.001944 0.107758 0.034700 0.111402 4111 18 0.052595 0.001944 0.107758 0.034700 0.111402 4112 19 0.046719 0.020281 0.064751 0.036797 0.001572 4113 20 0.046719 0.020281 0.064751 0.036797 0.001572 4114 4115 21 22 23 24 25 4116 4117 2.000000 2.000000 2.000000 2.000000 2.000000 4118 4119 1 0.125822 0.114439 0.215024 0.009174 0.036160 4120 2 0.125822 0.114439 0.215024 0.009174 0.036160 4121 3 0.125967 0.210487 0.044829 0.030088 0.353494 4122 4 0.125967 0.210487 0.044829 0.030088 0.353494 4123 5 0.097776 0.185761 0.203528 0.069174 0.257273 4124 6 0.097776 0.185761 0.203528 0.069174 0.257273 4125 7 0.033058 0.150699 0.004125 0.000054 0.180634 4126 8 0.033058 0.150699 0.004125 0.000054 0.180634 4127 9 0.011472 0.159230 0.053703 0.037357 0.131675 4128 10 0.011472 0.159230 0.053703 0.037357 0.131675 4129 11 0.212727 0.055598 0.108038 0.221466 0.013351 4130 12 0.212727 0.055598 0.108038 0.221466 0.013351 4131 13 0.081997 0.001993 0.000408 0.064153 0.000509 4132 14 0.081997 0.001993 0.000408 0.064153 0.000509 4133 15 0.190388 0.082090 0.210229 0.362901 0.018371 4134 16 0.190388 0.082090 0.210229 0.362901 0.018371 4135 17 0.016634 0.005635 0.138534 0.001249 0.007766 4136 18 0.016634 0.005635 0.138534 0.001249 0.007766 4137 19 0.104158 0.034067 0.021582 0.204383 0.000766 4138 20 0.104158 0.034067 0.021582 0.204383 0.000766 4139 4140 26 27 28 29 30 4141 4142 2.000000 2.000000 2.000000 2.000000 2.000000 4143 4144 1 0.164537 0.031017 0.343396 0.170785 0.212609 4145 2 0.164537 0.031017 0.343396 0.170785 0.212609 4146 3 0.170924 0.097012 0.269157 0.016526 0.223814 4147 4 0.170924 0.097012 0.269157 0.016526 0.223814 4148 5 0.119480 0.064043 0.268248 0.053903 0.150736 4149 6 0.119480 0.064043 0.268248 0.053903 0.150736 4150 7 0.000073 0.062162 0.000000 0.005273 0.000546 4151 8 0.000073 0.062162 0.000000 0.005273 0.000546 4152 9 0.005939 0.000106 0.000000 0.006258 0.128570 4153 10 0.005939 0.000106 0.000000 0.006258 0.128570 4154 11 0.201203 0.147802 0.093053 0.200033 0.166780 4155 12 0.201203 0.147802 0.093053 0.200033 0.166780 4156 13 0.056292 0.102562 0.000000 0.158794 0.011473 4157 14 0.056292 0.102562 0.000000 0.158794 0.011473 4158 15 0.207294 0.258134 0.026146 0.158287 0.054833 4159 16 0.207294 0.258134 0.026146 0.158287 0.054833 4160 17 0.007550 0.186030 0.000000 0.124393 0.007076 4161 18 0.007550 0.186030 0.000000 0.124393 0.007076 4162 19 0.066705 0.051131 0.000000 0.105749 0.043562 4163 20 0.066705 0.051131 0.000000 0.105749 0.043562 4164 4165 31 32 33 34 35 4166 4167 2.000000 2.000000 2.000000 2.000000 2.000000 4168 4169 1 0.226084 0.325179 0.000631 0.000045 0.324035 4170 2 0.226084 0.325179 0.000631 0.000045 0.324035 4171 3 0.130435 0.045874 0.078060 0.504756 0.103492 4172 4 0.130435 0.045874 0.078060 0.504756 0.103492 4173 5 0.209413 0.047349 0.076108 0.495063 0.114320 4174 6 0.209413 0.047349 0.076108 0.495063 0.114320 4175 7 0.151498 0.000000 0.000000 0.000000 0.000000 4176 8 0.151498 0.000000 0.000000 0.000000 0.000000 4177 9 0.054195 0.000000 0.000000 0.000000 0.000000 4178 10 0.054195 0.000000 0.000000 0.000000 0.000000 4179 11 0.076152 0.382116 0.415530 0.000011 0.107352 4180 12 0.076152 0.382116 0.415530 0.000011 0.107352 4181 13 0.074332 0.000000 0.000000 0.000000 0.000000 4182 14 0.074332 0.000000 0.000000 0.000000 0.000000 4183 15 0.032951 0.199482 0.429672 0.000124 0.350801 4184 16 0.032951 0.199482 0.429672 0.000124 0.350801 4185 17 0.028438 0.000000 0.000000 0.000000 0.000000 4186 18 0.028438 0.000000 0.000000 0.000000 0.000000 4187 19 0.016503 0.000000 0.000000 0.000000 0.000000 4188 20 0.016503 0.000000 0.000000 0.000000 0.000000 4189 4190 ----- POPULATIONS IN EACH AO ----- 4191 MULLIKEN LOWDIN 4192 1 C 1 S 1.99065 1.98480 4193 2 C 1 S 1.14630 1.04762 4194 3 C 1 X 0.92962 0.97554 4195 4 C 1 Y 0.94461 0.99599 4196 5 C 1 Z 0.99329 0.99238 4197 6 C 2 S 1.99065 1.98480 4198 7 C 2 S 1.14630 1.04762 4199 8 C 2 X 0.92962 0.97554 4200 9 C 2 Y 0.94461 0.99599 4201 10 C 2 Z 0.99329 0.99238 4202 11 C 3 S 1.99080 1.98530 4203 12 C 3 S 1.16033 1.04679 4204 13 C 3 X 0.95068 1.00334 4205 14 C 3 Y 0.97324 1.00667 4206 15 C 3 Z 1.00134 1.00167 4207 16 C 4 S 1.99080 1.98530 4208 17 C 4 S 1.16033 1.04679 4209 18 C 4 X 0.95068 1.00334 4210 19 C 4 Y 0.97324 1.00667 4211 20 C 4 Z 1.00134 1.00167 4212 21 C 5 S 1.99077 1.98525 4213 22 C 5 S 1.15795 1.04418 4214 23 C 5 X 0.96170 1.00756 4215 24 C 5 Y 0.96552 1.00567 4216 25 C 5 Z 1.00109 1.00148 4217 26 C 6 S 1.99077 1.98525 4218 27 C 6 S 1.15795 1.04418 4219 28 C 6 X 0.96170 1.00756 4220 29 C 6 Y 0.96552 1.00567 4221 30 C 6 Z 1.00109 1.00148 4222 31 H 7 S 0.92253 0.95821 4223 32 H 8 S 0.92253 0.95821 4224 33 H 9 S 0.92095 0.95645 4225 34 H 10 S 0.92095 0.95645 4226 35 C 11 S 1.99088 1.98539 4227 36 C 11 S 1.16295 1.04813 4228 37 C 11 X 0.93549 0.98638 4229 38 C 11 Y 0.98880 1.02147 4230 39 C 11 Z 0.99806 0.99744 4231 40 C 12 S 1.99088 1.98539 4232 41 C 12 S 1.16295 1.04813 4233 42 C 12 X 0.93549 0.98638 4234 43 C 12 Y 0.98880 1.02147 4235 44 C 12 Z 0.99806 0.99744 4236 45 H 13 S 0.92330 0.95896 4237 46 H 14 S 0.92330 0.95896 4238 47 C 15 S 1.99097 1.98568 4239 48 C 15 S 1.17801 1.04747 4240 49 C 15 X 0.98786 1.02549 4241 50 C 15 Y 0.99142 1.02568 4242 51 C 15 Z 1.00622 1.00704 4243 52 C 16 S 1.99097 1.98568 4244 53 C 16 S 1.17801 1.04747 4245 54 C 16 X 0.98786 1.02549 4246 55 C 16 Y 0.99142 1.02568 4247 56 C 16 Z 1.00622 1.00704 4248 57 H 17 S 0.92384 0.95693 4249 58 H 18 S 0.92384 0.95693 4250 59 H 19 S 0.92081 0.95507 4251 60 H 20 S 0.92081 0.95507 4252 4253 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 4254 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 4255 4256 1 2 3 4 5 4257 4258 1 4.7788449 4259 2 -0.0097448 4.7788449 4260 3 0.4887079 -0.0271321 4.8151224 4261 4 -0.0271321 0.4887079 -0.0110737 4.8151224 4262 5 -0.0269364 0.4882402 0.5088621 -0.0307157 4.8105783 4263 6 0.4882402 -0.0269364 -0.0307157 0.5088621 -0.0104789 4264 7 -0.0253114 0.0013329 0.3878738 0.0000395 -0.0251963 4265 8 0.0013329 -0.0253114 0.0000395 0.3878738 0.0013416 4266 9 0.0013284 -0.0245434 -0.0252753 0.0013455 0.3878201 4267 10 -0.0245434 0.0013284 0.0013455 -0.0252753 0.0000322 4268 11 0.0000154 0.4117258 0.0007467 -0.0287841 -0.0239914 4269 12 0.4117258 0.0000154 -0.0287841 0.0007467 0.0008166 4270 13 -0.0000007 -0.0261066 -0.0000170 -0.0039821 0.0010845 4271 14 -0.0261066 -0.0000007 -0.0039821 -0.0000170 0.0000221 4272 15 0.0000001 -0.0237412 0.0000143 0.0006790 -0.0039202 4273 16 -0.0237412 0.0000001 0.0006790 0.0000143 -0.0000068 4274 17 -0.0000002 -0.0035223 -0.0000120 0.0000124 -0.0005443 4275 18 -0.0035223 -0.0000002 0.0000124 -0.0000120 -0.0000004 4276 19 0.0000000 0.0013167 0.0000001 -0.0000156 0.0000173 4277 20 0.0013167 0.0000000 -0.0000156 0.0000001 0.0000001 4278 4279 6 7 8 9 10 4280 4281 6 4.8105783 4282 7 0.0013416 0.5891701 4283 8 -0.0251963 0.0000019 0.5891701 4284 9 0.0000322 -0.0038233 -0.0000340 0.5871636 4285 10 0.3878201 -0.0000340 -0.0038233 0.0000019 0.5871636 4286 11 0.0008166 -0.0000142 -0.0039147 -0.0030198 -0.0000151 4287 12 -0.0239914 -0.0039147 -0.0000142 -0.0000151 -0.0030198 4288 13 0.0000221 0.0000004 0.0010379 0.0000184 -0.0000017 4289 14 0.0010845 0.0010379 0.0000004 -0.0000017 0.0000184 4290 15 -0.0000068 0.0000001 0.0000296 -0.0005882 0.0000001 4291 16 -0.0039202 0.0000296 0.0000001 0.0000001 -0.0005882 4292 17 -0.0000004 0.0000022 0.0000008 0.0005622 0.0000000 4293 18 -0.0005443 0.0000008 0.0000022 0.0000000 0.0005622 4294 19 0.0000001 -0.0000000 -0.0000023 -0.0000168 -0.0000000 4295 20 0.0000173 -0.0000023 -0.0000000 -0.0000000 -0.0000168 4296 4297 11 12 13 14 15 4298 4299 11 4.7981985 4300 12 0.0000001 4.7981985 4301 13 0.3862080 -0.0000000 0.5956976 4302 14 -0.0000000 0.3862080 0.0000000 0.5956976 4303 15 0.5860368 -0.0000000 -0.0276243 0.0000000 4.8495100 4304 16 -0.0000000 0.5860368 0.0000000 -0.0276243 -0.0000000 4305 17 -0.0238049 0.0000000 0.0020414 -0.0000000 0.3858702 4306 18 0.0000000 -0.0238049 -0.0000000 0.0020414 0.0000000 4307 19 -0.0240250 -0.0000000 -0.0050774 -0.0000000 0.3882216 4308 20 -0.0000000 -0.0240250 -0.0000000 -0.0050774 0.0000000 4309 4310 16 17 18 19 20 4311 4312 16 4.8495100 4313 17 0.0000000 0.5869631 4314 18 0.3858702 -0.0000000 0.5869631 4315 19 0.0000000 -0.0237276 0.0000000 0.5841239 4316 20 0.3882216 0.0000000 -0.0237276 -0.0000000 0.5841239 4317 4318 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 4319 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 4320 1 C 6.004473 -0.004473 5.996320 0.003680 4321 2 C 6.004473 -0.004473 5.996320 0.003680 4322 3 C 6.076396 -0.076396 6.043767 -0.043767 4323 4 C 6.076396 -0.076396 6.043767 -0.043767 4324 5 C 6.077025 -0.077025 6.044138 -0.044138 4325 6 C 6.077025 -0.077025 6.044138 -0.044138 4326 7 H 0.922535 0.077465 0.958207 0.041793 4327 8 H 0.922535 0.077465 0.958207 0.041793 4328 9 H 0.920955 0.079045 0.956452 0.043548 4329 10 H 0.920955 0.079045 0.956452 0.043548 4330 11 C 6.076179 -0.076179 6.038795 -0.038795 4331 12 C 6.076179 -0.076179 6.038795 -0.038795 4332 13 H 0.923300 0.076700 0.958963 0.041037 4333 14 H 0.923300 0.076700 0.958963 0.041037 4334 15 C 6.154481 -0.154481 6.091359 -0.091359 4335 16 C 6.154481 -0.154481 6.091359 -0.091359 4336 17 H 0.923841 0.076159 0.956930 0.043070 4337 18 H 0.923841 0.076159 0.956930 0.043070 4338 19 H 0.920815 0.079185 0.955068 0.044932 4339 20 H 0.920815 0.079185 0.955068 0.044932 4340 4341 ------------------------------- 4342 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 4343 ------------------------------- 4344 4345 BOND BOND BOND 4346 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 4347 1 2 2.872 0.099 1 3 1.423 1.363 1 6 1.421 1.366 4348 1 12 1.498 1.066 2 4 1.423 1.363 2 5 1.421 1.366 4349 2 11 1.498 1.066 3 4 2.804 0.099 3 5 1.402 1.465 4350 3 7 1.099 0.961 4 6 1.402 1.465 4 8 1.099 0.961 4351 5 6 2.816 0.102 5 9 1.098 0.960 6 10 1.098 0.960 4352 11 13 1.101 0.959 11 15 1.344 1.901 12 14 1.101 0.959 4353 12 16 1.344 1.901 15 17 1.096 0.967 15 19 1.096 0.969 4354 16 18 1.096 0.967 16 20 1.096 0.969 4355 4356 TOTAL BONDED FREE 4357 ATOM VALENCE VALENCE VALENCE 4358 1 C 3.973 3.973 -0.000 4359 2 C 3.973 3.973 -0.000 4360 3 C 3.969 3.969 0.000 4361 4 C 3.969 3.969 0.000 4362 5 C 3.970 3.970 0.000 4363 6 C 3.970 3.970 0.000 4364 7 H 0.994 0.994 0.000 4365 8 H 0.994 0.994 0.000 4366 9 H 0.994 0.994 0.000 4367 10 H 0.994 0.994 0.000 4368 11 C 3.968 3.968 0.000 4369 12 C 3.968 3.968 0.000 4370 13 H 0.994 0.994 0.000 4371 14 H 0.994 0.994 0.000 4372 15 C 3.965 3.965 -0.000 4373 16 C 3.965 3.965 -0.000 4374 17 H 0.994 0.994 -0.000 4375 18 H 0.994 0.994 -0.000 4376 19 H 0.994 0.994 -0.000 4377 20 H 0.994 0.994 -0.000 4378 4379 --------------------- 4380 ELECTROSTATIC MOMENTS 4381 --------------------- 4382 4383 POINT 1 X Y Z (BOHR) CHARGE 4384 -0.000000 0.000000 0.000000 0.00 (A.U.) 4385 DX DY DZ /D/ (DEBYE) 4386 -0.000000 0.000000 0.000000 0.000000 4387 ...... END OF PROPERTY EVALUATION ...... 4388 CPU 0: STEP CPU TIME= 0.07 TOTAL CPU TIME= 51.4 ( 0.9 MIN) 4389 TOTAL WALL CLOCK TIME= 44.7 SECONDS, CPU UTILIZATION IS 114.98% 4390 $VIB 4391 IVIB= 0 IATOM= 0 ICOORD= 0 E= -382.0506677654 4392 -6.289158832E-06 1.517530447E-05 0.000000000E+00 6.289158832E-06-1.517530447E-05 4393 0.000000000E+00-9.881005184E-06-3.906509820E-05 0.000000000E+00 9.881005184E-06 4394 3.906509820E-05 0.000000000E+00 8.276048007E-06 3.400651582E-05 0.000000000E+00 4395 -8.276048007E-06-3.400651582E-05 0.000000000E+00 2.397278853E-06 5.235243941E-06 4396 0.000000000E+00-2.397278853E-06-5.235243941E-06 0.000000000E+00 8.298172688E-06 4397 -1.928585216E-05 0.000000000E+00-8.298172688E-06 1.928585216E-05 0.000000000E+00 4398 1.723920922E-06 2.703316486E-05 0.000000000E+00-1.723920922E-06-2.703316486E-05 4399 0.000000000E+00-2.519875765E-06-9.234204478E-06 0.000000000E+00 2.519875765E-06 4400 9.234204478E-06 0.000000000E+00-1.473865865E-05 1.432539830E-05 0.000000000E+00 4401 1.473865865E-05-1.432539830E-05 0.000000000E+00-6.012018799E-06-7.397231515E-06 4402 0.000000000E+00 6.012018799E-06 7.397231515E-06 0.000000000E+00 1.069636200E-05 4403 -1.306108415E-05 0.000000000E+00-1.069636200E-05 1.306108415E-05 0.000000000E+00 4404 -9.030166837E-14 0.000000000E+00 3.561772792E-45 4405 ......END OF GEOMETRY SEARCH...... 4406 CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 51.5 ( 0.9 MIN) 4407 TOTAL WALL CLOCK TIME= 44.8 SECONDS, CPU UTILIZATION IS 115.02% 4408 4409 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 4410 4411 709034 WORDS OF DYNAMIC MEMORY USED 4412 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 12:55:16 2019 4413 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 4414Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4415Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4416 4417 ---------------------------------------- 4418 CPU timing information for all processes 4419 ======================================== 4420 0: 45.931 + 5.680 = 51.611 4421 1: 45.542 + 5.112 = 50.654 4422 2: 45.395 + 5.254 = 50.650 4423 3: 45.483 + 4.885 = 50.368 4424 ---------------------------------------- 4425Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4426Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 4427 ddikick.x: exited gracefully. 4428unset echo 4429----- accounting info ----- 4430Files used on the master node jordan-wkst2 were: 4431-rw-r--r-- 1 shiv users 1464 Aug 5 12:54 /tmp/dvb_gopt_a.F05 4432-rw-r--r-- 1 shiv users 720064 Aug 5 12:55 /tmp/dvb_gopt_a.F08 4433-rw-r--r-- 1 shiv users 1260112 Aug 5 12:55 /tmp/dvb_gopt_a.F08.001 4434-rw-r--r-- 1 shiv users 1260112 Aug 5 12:55 /tmp/dvb_gopt_a.F08.002 4435-rw-r--r-- 1 shiv users 1260112 Aug 5 12:55 /tmp/dvb_gopt_a.F08.003 4436-rw-r--r-- 1 shiv users 55705600 Aug 5 12:55 /tmp/dvb_gopt_a.F10 4437-rw-r--r-- 1 shiv users 5200544 Aug 5 12:55 /tmp/dvb_gopt_a.F22 4438-rw-r--r-- 1 shiv users 5200544 Aug 5 12:55 /tmp/dvb_gopt_a.F22.001 4439-rw-r--r-- 1 shiv users 5200544 Aug 5 12:55 /tmp/dvb_gopt_a.F22.002 4440-rw-r--r-- 1 shiv users 5200544 Aug 5 12:55 /tmp/dvb_gopt_a.F22.003 4441ls: No match. 4442ls: No match. 4443ls: No match. 4444Mon 05 Aug 2019 12:55:19 PM EDT 44450.149u 0.080s 0:48.02 0.4% 0+0k 0+8io 0pf+0w 4446