1----- GAMESS execution script 'rungms' ----- 2This job is running on host firzens 3under operating system Linux at Mon Aug 14 21:04:24 IST 2017 4Available scratch disk space (Kbyte units) at beginning of the job is 5Filesystem 1K-blocks Used Available Use% Mounted on 6/dev/sda11 254243428 126581408 114724140 53% / 7GAMESS temporary binary files will be written to /scr/sagar 8GAMESS supplementary output files will be written to /home/sagar/gamess/scratch 9Copying input file Trp_polar_tdhf.inp to your run's scratch directory... 10 11Assuming a single but multicore node. 12 13 14 Distributed Data Interface kickoff program. 15 Initiating 4 compute processes on 1 nodes to run the following command: 16 /home/sagar/gamess/gamess.02.x Trp_polar_tdhf 17 18 ****************************************************** 19 * GAMESS VERSION = 20 APR 2017 (R1) * 20 * FROM IOWA STATE UNIVERSITY * 21 * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * 22 * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * 23 * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * 24 * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * 25 * J.COMPUT.CHEM. 14, 1347-1363(1993) * 26 **************** 64 BIT LINUX VERSION **************** 27 28 SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY 29 AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT 30 CONTRIBUTIONS TO THE CODE: 31 IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 32 ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, 33 BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, 34 CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, 35 DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, 36 DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, 37 TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, 38 MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 39 TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, 40 PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV 41 42 ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: 43 IOWA STATE UNIVERSITY: 44 JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG 45 UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, 46 TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, 47 KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 48 UNIVERSITY OF AARHUS: FRANK JENSEN 49 UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI 50 NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER 51 UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI 52 UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH 53 UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI 54 UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN 55 MIE UNIVERSITY: HIROAKI UMEDA 56 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA 57 MICHIGAN STATE UNIVERSITY: 58 KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 59 WEI LI, PIOTR PIECUCH 60 UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI 61 FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: 62 OLIVIER QUINET, BENOIT CHAMPAGNE 63 UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN 64 INSTITUTE FOR MOLECULAR SCIENCE: 65 KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE 66 UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN 67 KYUSHU UNIVERSITY: 68 HARUYUKI NAKANO, 69 FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, 70 HIROTOSHI MORI AND EISAKU MIYOSHI 71 PENNSYLVANIA STATE UNIVERSITY: 72 TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, 73 SHARON HAMMES-SCHIFFER 74 WASEDA UNIVERSITY: 75 MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, 76 TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO, 77 YUYA NAKAJIMA, HIROMI NAKAI 78 NANJING UNIVERSITY: SHUHUA LI 79 UNIVERSITY OF NEBRASKA: 80 PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI 81 UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE 82 N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: 83 MARIA BARYSZ 84 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN 85 TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA 86 NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE 87 MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV 88 89 90 PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES. 91 92 EXECUTION OF GAMESS BEGUN Mon Aug 14 21:04:24 2017 93 94 ECHO OF THE FIRST FEW INPUT CARDS - 95 INPUT CARD> $basis gbasis=sto ngauss=3 $end 96 INPUT CARD> $contrl scftyp=rhf runtyp=tdhf aimpac=.t. $end 97 INPUT CARD> $scf dirscf=.true. $end 98 INPUT CARD> 99 INPUT CARD> $data 100 INPUT CARD>tryptophan static polarizability 101 INPUT CARD>C1 102 INPUT CARD>N 7.0 -0.0699826875 0.3321987191 0.2821283177 103 INPUT CARD>C 6.0 1.3728035449 0.0970713322 -0.0129587739 104 INPUT CARD>C 6.0 2.0969275417 -0.0523593054 1.3682652221 105 INPUT CARD>O 8.0 3.1382490088 -0.6563684788 1.5380162924 106 INPUT CARD>C 6.0 1.9529664597 1.3136139853 -0.7956021969 107 INPUT CARD>H 1.0 1.8442727348 2.2050605044 -0.1801631789 108 INPUT CARD>H 1.0 1.3455899915 1.4594935008 -1.6885689523 109 INPUT CARD>C 6.0 3.4053646872 1.1270611844 -1.1918075237 110 INPUT CARD>C 6.0 4.4845249667 1.6235038050 -0.5598918002 111 INPUT CARD>N 7.0 5.6509089647 1.2379326369 -1.2284610654 112 INPUT CARD>H 1.0 6.6009314349 1.4112351003 -0.9028629397 113 INPUT CARD>C 6.0 5.2921619642 0.4356274269 -2.3131617003 114 INPUT CARD>C 6.0 3.8942019475 0.3557998019 -2.3263315791 115 INPUT CARD>C 6.0 3.2659168792 -0.3832607567 -3.3431309548 116 INPUT CARD>H 1.0 2.1864306677 -0.4577058843 -3.3815918670 117 INPUT CARD>C 6.0 4.0381762333 -1.0087512639 -4.2870993776 118 INPUT CARD>H 1.0 3.5696890585 -1.5824763141 -5.0755609734 119 INPUT CARD>C 6.0 5.4445159165 -0.9194874753 -4.2519002882 120 INPUT CARD>H 1.0 6.0229926396 -1.4277973542 -5.0130007062 121 INPUT CARD>C 6.0 6.0869576238 -0.2024044961 -3.2767702726 122 INPUT CARD>H 1.0 7.1656650647 -0.1287762497 -3.2458650647 123 INPUT CARD>H 1.0 4.5457621618 2.2425310766 0.3253979653 124 INPUT CARD>H 1.0 -0.5159777859 0.7478905868 -0.5487661007 125 INPUT CARD>H 1.0 1.5420526570 -0.8143939718 -0.5935463196 126 INPUT CARD>H 1.0 -0.5302278747 -0.5823989653 0.4084507634 127 INPUT CARD>O 8.0 1.4575846656 0.5996887308 2.4093500287 128 INPUT CARD>H 1.0 0.5990015339 0.8842421241 2.0047830456 129 INPUT CARD> $end 130 1000000 WORDS OF MEMORY AVAILABLE 131 132 BASIS OPTIONS 133 ------------- 134 GBASIS=STO IGAUSS= 3 POLAR=NONE 135 NDFUNC= 0 NFFUNC= 0 DIFFSP= F 136 NPFUNC= 0 DIFFS= F BASNAM= 137 138 139 RUN TITLE 140 --------- 141 tryptophan static polarizability 142 143 THE POINT GROUP OF THE MOLECULE IS C1 144 THE ORDER OF THE PRINCIPAL AXIS IS 0 145 146 ATOM ATOMIC COORDINATES (BOHR) 147 CHARGE X Y Z 148 N 7.0 -0.1322481033 0.6277645526 0.5331452138 149 C 6.0 2.5942225348 0.1834382191 -0.0244885318 150 C 6.0 3.9626184699 -0.0989447401 2.5856463483 151 O 8.0 5.9304307079 -1.2403565719 2.9064293573 152 C 6.0 3.6905714720 2.4823704859 -1.5034701474 153 H 1.0 3.4851701154 4.1669601397 -0.3404590412 154 H 1.0 2.5427963758 2.7580427974 -3.1909326312 155 C 6.0 6.4352061471 2.1298368099 -2.2521896499 156 C 6.0 8.4745233722 3.0679773315 -1.0580420852 157 N 7.0 10.6786695248 2.3393534750 -2.3214548002 158 H 1.0 12.4739516757 2.6668476438 -1.7061635605 159 C 6.0 10.0007359950 0.8232164696 -4.3712417789 160 C 6.0 7.3589746216 0.6723641321 -4.3961292411 161 C 6.0 6.1716880004 -0.7242578120 -6.3176014456 162 H 1.0 4.1317548531 -0.8649387043 -6.3902820309 163 C 6.0 7.6310465711 -1.9062634785 -8.1014431058 164 H 1.0 6.7457341819 -2.9904466157 -9.5914194737 165 C 6.0 10.2886432180 -1.7375793775 -8.0349264718 166 H 1.0 11.3818057149 -2.6981457654 -9.4731977110 167 C 6.0 11.5026820079 -0.3824890363 -6.1921979399 168 H 1.0 13.5411434921 -0.2433518257 -6.1337955654 169 H 1.0 8.5902448912 4.2377692537 0.6149129914 170 H 1.0 -0.9750566311 1.4133082778 -1.0370175617 171 H 1.0 2.9140569804 -1.5389814528 -1.1216399051 172 H 1.0 -1.0019853942 -1.1005744599 0.7718600223 173 O 8.0 2.7544356219 1.1332473791 4.5530113628 174 H 1.0 1.1319487653 1.6709753214 3.7884906210 175 176 INTERNUCLEAR DISTANCES (ANGS.) 177 ------------------------------ 178 179 1 N 2 C 3 C 4 O 5 C 180 181 1 N 0.0000000 1.4913059 * 2.4541960 * 3.5843089 2.4933917 * 182 2 C 1.4913059 * 0.0000000 1.5666732 * 2.4677911 * 1.5585557 * 183 3 C 2.4541960 * 1.5666732 * 0.0000000 1.2157273 * 2.5629924 * 184 4 O 3.5843089 2.4677911 * 1.2157273 * 0.0000000 3.2758970 185 5 C 2.4933917 * 1.5585557 * 2.5629924 * 3.2758970 0.0000000 186 6 H 2.7176642 * 2.1665315 * 2.7490742 * 3.5797055 1.0886948 * 187 7 H 2.6754976 * 2.1597695 * 3.4920542 4.2545682 1.0897599 * 188 8 C 3.8577626 2.5655152 * 3.1075735 3.2716831 1.5169843 * 189 9 C 4.8083268 3.5088377 3.4967025 3.3780904 2.5613238 * 190 10 N 5.9858864 4.5914264 4.5867881 4.1898966 3.7239593 191 11 H 6.8607302 5.4637237 5.2522550 4.7141325 4.6502272 192 12 C 5.9580889 4.5570741 4.8990365 4.5456977 3.7714817 193 13 C 4.7454589 3.4316299 4.1287813 4.0656038 2.6512140 * 194 14 C 4.9782138 3.8606533 4.8655201 4.8904484 3.3306344 195 15 H 4.3747224 3.5096233 4.7679617 5.0147751 3.1431548 196 16 C 6.2891143 5.1570663 6.0552688 5.9047451 4.6831648 197 17 H 6.7541117 5.7686331 6.7847756 6.6920266 5.4147187 198 18 C 7.2480224 5.9649693 6.5988271 6.2378869 5.3966338 199 19 H 8.2619807 6.9964207 7.6175043 7.1994911 6.4704636 200 20 C 7.1315828 5.7415503 6.1252925 5.6641977 5.0541458 201 21 H 8.0631156 6.6377658 6.8547894 6.2756637 5.9377188 202 22 H 4.9956323 3.8451462 3.5143826 3.4431316 2.9735699 * 203 23 H 1.0305809 * 2.0683689 * 3.3380658 4.4362121 2.5449276 * 204 24 H 2.1633629 * 1.0938447 * 2.1765311 * 2.6676533 * 2.1767165 * 205 25 H 1.0316356 * 2.0641692 * 2.8467756 * 3.8391552 3.3482626 206 26 O 2.6325055 * 2.4753569 * 1.3848406 * 2.2719011 * 3.3206643 207 27 H 1.9286864 * 2.2999325 * 1.8778071 * 3.0065146 3.1400221 208 209 6 H 7 H 8 C 9 C 10 N 210 211 1 N 2.7176642 * 2.6754976 * 3.8577626 4.8083268 5.9858864 212 2 C 2.1665315 * 2.1597695 * 2.5655152 * 3.5088377 4.5914264 213 3 C 2.7490742 * 3.4920542 3.1075735 3.4967025 4.5867881 214 4 O 3.5797055 4.2545682 3.2716831 3.3780904 4.1898966 215 5 C 1.0886948 * 1.0897599 * 1.5169843 * 2.5613238 * 3.7239593 216 6 H 0.0000000 1.7549480 * 2.1500035 * 2.7300795 * 4.0650639 217 7 H 1.7549480 * 0.0000000 2.1447506 * 3.3397192 4.3355000 218 8 C 2.1500035 * 2.1447506 * 0.0000000 1.3454961 * 2.2485785 * 219 9 C 2.7300795 * 3.3397192 1.3454961 * 0.0000000 1.3986070 * 220 10 N 4.0650639 4.3355000 2.2485785 * 1.3986070 * 0.0000000 221 11 H 4.8762953 5.3139699 3.2211629 2.1544984 * 1.0191126 * 222 12 C 4.4236316 4.1247846 2.3011996 * 2.2665576 * 1.3960546 * 223 13 C 3.4968577 2.8496147 * 1.4563485 * 2.2529679 * 2.2515545 * 224 14 C 4.3272213 3.1338433 2.6322444 * 3.6412264 3.5760710 225 15 H 4.1781027 2.6923954 * 2.9652053 * 4.1922145 4.4174395 226 16 C 5.6576253 4.4827016 3.8135255 4.5847650 4.1235620 227 17 H 6.4255285 5.0667457 4.7383686 5.6130652 5.2044558 228 18 C 6.2692579 5.3880805 4.2084043 4.5846825 3.7199791 229 19 H 7.3495357 6.4238922 5.2896877 5.6131542 4.6440610 230 20 C 5.7779960 5.2692367 3.6476690 3.6446070 2.5417081 * 231 21 H 6.5698203 6.2306537 4.4649904 4.1801256 2.8691982 * 232 22 H 2.7486435 * 3.8613874 2.2015204 * 1.0819809 * 2.1552367 * 233 23 H 2.7982128 * 2.2958580 * 3.9917665 5.0765983 6.2235535 234 24 H 3.0625688 2.5314495 * 2.7566458 * 3.8213377 4.6365786 235 25 H 3.7087262 3.4764219 4.5795163 5.5634019 6.6482735 236 26 O 3.0712090 4.1886450 4.1279904 4.3619906 5.5879328 237 27 H 2.8406428 * 3.8117132 4.2606134 4.7139535 6.0083886 238 239 11 H 12 C 13 C 14 C 15 H 240 241 1 N 6.8607302 5.9580889 4.7454589 4.9782138 4.3747224 242 2 C 5.4637237 4.5570741 3.4316299 3.8606533 3.5096233 243 3 C 5.2522550 4.8990365 4.1287813 4.8655201 4.7679617 244 4 O 4.7141325 4.5456977 4.0656038 4.8904484 5.0147751 245 5 C 4.6502272 3.7714817 2.6512140 * 3.3306344 3.1431548 246 6 H 4.8762953 4.4236316 3.4968577 4.3272213 4.1781027 247 7 H 5.3139699 4.1247846 2.8496147 * 3.1338433 2.6923954 * 248 8 C 3.2211629 2.3011996 * 1.4563485 * 2.6322444 * 2.9652053 * 249 9 C 2.1544984 * 2.2665576 * 2.2529679 * 3.6412264 4.1922145 250 10 N 1.0191126 * 1.3960546 * 2.2515545 * 3.5760710 4.4174395 251 11 H 0.0000000 2.1572275 * 3.2352111 4.5052686 5.3967448 252 12 C 2.1572275 * 0.0000000 1.4002993 * 2.4160057 * 3.4036972 253 13 C 3.2352111 1.4002993 * 0.0000000 1.4052877 * 2.1660675 * 254 14 C 4.5052686 2.4160057 * 1.4052877 * 0.0000000 1.0827335 * 255 15 H 5.3967448 3.4036972 2.1660675 * 1.0827335 * 0.0000000 256 16 C 4.8864204 2.7486615 * 2.3931859 * 1.3706565 * 2.1336721 * 257 17 H 5.9634006 3.8302096 3.3794208 2.1287812 * 2.4592771 * 258 18 C 4.2409451 2.3702859 * 2.7816624 * 2.4206806 * 3.4037918 259 19 H 5.0286530 3.3608922 3.8640859 3.3883607 4.2803948 260 20 C 2.9160655 * 1.4026141 * 2.4542011 * 2.8276109 * 3.9102784 261 21 H 2.8601080 * 2.1676026 * 3.4326122 3.9092530 4.9919327 262 22 H 2.5344425 * 3.2839017 3.3190293 4.6894447 5.1574702 263 23 H 7.1565220 6.0782471 4.7710753 4.8363939 4.0965078 264 24 H 5.5354635 4.3107946 3.1471423 3.2738050 2.8836864 * 265 25 H 7.5198107 6.5072095 5.2853411 5.3408554 4.6647835 266 26 O 6.1711732 6.0854758 5.3313475 6.1096066 5.9316362 267 27 H 6.6899394 6.3930945 5.4677373 6.1089430 5.7735423 268 269 16 C 17 H 18 C 19 H 20 C 270 271 1 N 6.2891143 6.7541117 7.2480224 8.2619807 7.1315828 272 2 C 5.1570663 5.7686331 5.9649693 6.9964207 5.7415503 273 3 C 6.0552688 6.7847756 6.5988271 7.6175043 6.1252925 274 4 O 5.9047451 6.6920266 6.2378869 7.1994911 5.6641977 275 5 C 4.6831648 5.4147187 5.3966338 6.4704636 5.0541458 276 6 H 5.6576253 6.4255285 6.2692579 7.3495357 5.7779960 277 7 H 4.4827016 5.0667457 5.3880805 6.4238922 5.2692367 278 8 C 3.8135255 4.7383686 4.2084043 5.2896877 3.6476690 279 9 C 4.5847650 5.6130652 4.5846825 5.6131542 3.6446070 280 10 N 4.1235620 5.2044558 3.7199791 4.6440610 2.5417081 * 281 11 H 4.8864204 5.9634006 4.2409451 5.0286530 2.9160655 * 282 12 C 2.7486615 * 3.8302096 2.3702859 * 3.3608922 1.4026141 * 283 13 C 2.3931859 * 3.3794208 2.7816624 * 3.8640859 2.4542011 * 284 14 C 1.3706565 * 2.1287812 * 2.4206806 * 3.3883607 2.8276109 * 285 15 H 2.1336721 * 2.4592771 * 3.4037918 4.2803948 3.9102784 286 16 C 0.0000000 1.0818098 * 1.4096093 * 2.1545367 * 2.4224915 * 287 17 H 1.0818098 * 0.0000000 2.1524281 * 2.4589709 * 3.3877555 288 18 C 1.4096093 * 2.1524281 * 0.0000000 1.0827225 * 1.3703350 * 289 19 H 2.1545367 * 2.4589709 * 1.0827225 * 0.0000000 2.1260704 * 290 20 C 2.4224915 * 3.3877555 1.3703350 * 2.1260704 * 0.0000000 291 21 H 3.4117021 4.2885982 2.1446877 * 2.4730395 * 1.0816589 * 292 22 H 5.6660049 6.6898249 5.6354041 6.6446987 4.6182907 293 23 H 6.1482717 6.5280284 7.2125472 8.2110379 7.2072064 294 24 H 4.4621454 4.9789271 5.3501232 6.3235009 5.3132272 295 25 H 6.5650806 6.9198163 7.5848575 8.5470190 7.5836926 296 26 O 7.3545202 8.0775443 7.9104850 8.9467838 7.3760702 297 27 H 7.4161399 8.0647973 8.1165594 9.1659421 7.6937162 298 299 21 H 22 H 23 H 24 H 25 H 300 301 1 N 8.0631156 4.9956323 1.0305809 * 2.1633629 * 1.0316356 * 302 2 C 6.6377658 3.8451462 2.0683689 * 1.0938447 * 2.0641692 * 303 3 C 6.8547894 3.5143826 3.3380658 2.1765311 * 2.8467756 * 304 4 O 6.2756637 3.4431316 4.4362121 2.6676533 * 3.8391552 305 5 C 5.9377188 2.9735699 * 2.5449276 * 2.1767165 * 3.3482626 306 6 H 6.5698203 2.7486435 * 2.7982128 * 3.0625688 3.7087262 307 7 H 6.2306537 3.8613874 2.2958580 * 2.5314495 * 3.4764219 308 8 C 4.4649904 2.2015204 * 3.9917665 2.7566458 * 4.5795163 309 9 C 4.1801256 1.0819809 * 5.0765983 3.8213377 5.5634019 310 10 N 2.8691982 * 2.1552367 * 6.2235535 4.6365786 6.6482735 311 11 H 2.8601080 * 2.5344425 * 7.1565220 5.5354635 7.5198107 312 12 C 2.1676026 * 3.2839017 6.0782471 4.3107946 6.5072095 313 13 C 3.4326122 3.3190293 4.7710753 3.1471423 5.2853411 314 14 C 3.9092530 4.6894447 4.8363939 3.2738050 5.3408554 315 15 H 4.9919327 5.1574702 4.0965078 2.8836864 * 4.6647835 316 16 C 3.4117021 5.6660049 6.1482717 4.4621454 6.5650806 317 17 H 4.2885982 6.6898249 6.5280284 4.9789271 6.9198163 318 18 C 2.1446877 * 5.6354041 7.2125472 5.3501232 7.5848575 319 19 H 2.4730395 * 6.6446987 8.2110379 6.3235009 8.5470190 320 20 C 1.0816589 * 4.6182907 7.2072064 5.3132272 7.5836926 321 21 H 0.0000000 5.0240332 8.1884385 6.2553883 8.5315043 322 22 H 5.0240332 0.0000000 5.3497032 4.3830948 5.8097162 323 23 H 8.1884385 5.3497032 0.0000000 2.5842267 * 1.6389440 * 324 24 H 6.2553883 4.3830948 2.5842267 * 0.0000000 2.3134750 * 325 25 H 8.5315043 5.8097162 1.6389440 * 2.3134750 * 0.0000000 326 26 O 8.0681039 4.0716861 3.5591240 3.3202637 3.0581576 327 27 H 8.4685643 4.4991335 2.7896924 * 3.2443837 2.4442733 * 328 329 26 O 27 H 330 331 1 N 2.6325055 * 1.9286864 * 332 2 C 2.4753569 * 2.2999325 * 333 3 C 1.3848406 * 1.8778071 * 334 4 O 2.2719011 * 3.0065146 335 5 C 3.3206643 3.1400221 336 6 H 3.0712090 2.8406428 * 337 7 H 4.1886450 3.8117132 338 8 C 4.1279904 4.2606134 339 9 C 4.3619906 4.7139535 340 10 N 5.5879328 6.0083886 341 11 H 6.1711732 6.6899394 342 12 C 6.0854758 6.3930945 343 13 C 5.3313475 5.4677373 344 14 C 6.1096066 6.1089430 345 15 H 5.9316362 5.7735423 346 16 C 7.3545202 7.4161399 347 17 H 8.0775443 8.0647973 348 18 C 7.9104850 8.1165594 349 19 H 8.9467838 9.1659421 350 20 C 7.3760702 7.6937162 351 21 H 8.0681039 8.4685643 352 22 H 4.0716861 4.4991335 353 23 H 3.5591240 2.7896924 * 354 24 H 3.3202637 3.2443837 355 25 H 3.0581576 2.4442733 * 356 26 O 0.0000000 0.9908633 * 357 27 H 0.9908633 * 0.0000000 358 359 * ... LESS THAN 3.000 360 361 362 ATOMIC BASIS SET 363 ---------------- 364 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED 365 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY 366 367 SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) 368 369 N 370 371 1 S 1 99.1061690 0.154328967295 372 1 S 2 18.0523124 0.535328142282 373 1 S 3 4.8856602 0.444634542185 374 375 2 L 4 3.7804559 -0.099967229187 0.155916274999 376 2 L 5 0.8784966 0.399512826089 0.607683718598 377 2 L 6 0.2857144 0.700115468880 0.391957393099 378 379 C 380 381 3 S 7 71.6168373 0.154328967295 382 3 S 8 13.0450963 0.535328142282 383 3 S 9 3.5305122 0.444634542185 384 385 4 L 10 2.9412494 -0.099967229187 0.155916274999 386 4 L 11 0.6834831 0.399512826089 0.607683718598 387 4 L 12 0.2222899 0.700115468880 0.391957393099 388 389 C 390 391 5 S 13 71.6168373 0.154328967295 392 5 S 14 13.0450963 0.535328142282 393 5 S 15 3.5305122 0.444634542185 394 395 6 L 16 2.9412494 -0.099967229187 0.155916274999 396 6 L 17 0.6834831 0.399512826089 0.607683718598 397 6 L 18 0.2222899 0.700115468880 0.391957393099 398 399 O 400 401 7 S 19 130.7093214 0.154328967295 402 7 S 20 23.8088661 0.535328142282 403 7 S 21 6.4436083 0.444634542185 404 405 8 L 22 5.0331513 -0.099967229187 0.155916274999 406 8 L 23 1.1695961 0.399512826089 0.607683718598 407 8 L 24 0.3803890 0.700115468880 0.391957393099 408 409 C 410 411 9 S 25 71.6168373 0.154328967295 412 9 S 26 13.0450963 0.535328142282 413 9 S 27 3.5305122 0.444634542185 414 415 10 L 28 2.9412494 -0.099967229187 0.155916274999 416 10 L 29 0.6834831 0.399512826089 0.607683718598 417 10 L 30 0.2222899 0.700115468880 0.391957393099 418 419 H 420 421 11 S 31 3.4252509 0.154328967295 422 11 S 32 0.6239137 0.535328142282 423 11 S 33 0.1688554 0.444634542185 424 425 H 426 427 12 S 34 3.4252509 0.154328967295 428 12 S 35 0.6239137 0.535328142282 429 12 S 36 0.1688554 0.444634542185 430 431 C 432 433 13 S 37 71.6168373 0.154328967295 434 13 S 38 13.0450963 0.535328142282 435 13 S 39 3.5305122 0.444634542185 436 437 14 L 40 2.9412494 -0.099967229187 0.155916274999 438 14 L 41 0.6834831 0.399512826089 0.607683718598 439 14 L 42 0.2222899 0.700115468880 0.391957393099 440 441 C 442 443 15 S 43 71.6168373 0.154328967295 444 15 S 44 13.0450963 0.535328142282 445 15 S 45 3.5305122 0.444634542185 446 447 16 L 46 2.9412494 -0.099967229187 0.155916274999 448 16 L 47 0.6834831 0.399512826089 0.607683718598 449 16 L 48 0.2222899 0.700115468880 0.391957393099 450 451 N 452 453 17 S 49 99.1061690 0.154328967295 454 17 S 50 18.0523124 0.535328142282 455 17 S 51 4.8856602 0.444634542185 456 457 18 L 52 3.7804559 -0.099967229187 0.155916274999 458 18 L 53 0.8784966 0.399512826089 0.607683718598 459 18 L 54 0.2857144 0.700115468880 0.391957393099 460 461 H 462 463 19 S 55 3.4252509 0.154328967295 464 19 S 56 0.6239137 0.535328142282 465 19 S 57 0.1688554 0.444634542185 466 467 C 468 469 20 S 58 71.6168373 0.154328967295 470 20 S 59 13.0450963 0.535328142282 471 20 S 60 3.5305122 0.444634542185 472 473 21 L 61 2.9412494 -0.099967229187 0.155916274999 474 21 L 62 0.6834831 0.399512826089 0.607683718598 475 21 L 63 0.2222899 0.700115468880 0.391957393099 476 477 C 478 479 22 S 64 71.6168373 0.154328967295 480 22 S 65 13.0450963 0.535328142282 481 22 S 66 3.5305122 0.444634542185 482 483 23 L 67 2.9412494 -0.099967229187 0.155916274999 484 23 L 68 0.6834831 0.399512826089 0.607683718598 485 23 L 69 0.2222899 0.700115468880 0.391957393099 486 487 C 488 489 24 S 70 71.6168373 0.154328967295 490 24 S 71 13.0450963 0.535328142282 491 24 S 72 3.5305122 0.444634542185 492 493 25 L 73 2.9412494 -0.099967229187 0.155916274999 494 25 L 74 0.6834831 0.399512826089 0.607683718598 495 25 L 75 0.2222899 0.700115468880 0.391957393099 496 497 H 498 499 26 S 76 3.4252509 0.154328967295 500 26 S 77 0.6239137 0.535328142282 501 26 S 78 0.1688554 0.444634542185 502 503 C 504 505 27 S 79 71.6168373 0.154328967295 506 27 S 80 13.0450963 0.535328142282 507 27 S 81 3.5305122 0.444634542185 508 509 28 L 82 2.9412494 -0.099967229187 0.155916274999 510 28 L 83 0.6834831 0.399512826089 0.607683718598 511 28 L 84 0.2222899 0.700115468880 0.391957393099 512 513 H 514 515 29 S 85 3.4252509 0.154328967295 516 29 S 86 0.6239137 0.535328142282 517 29 S 87 0.1688554 0.444634542185 518 519 C 520 521 30 S 88 71.6168373 0.154328967295 522 30 S 89 13.0450963 0.535328142282 523 30 S 90 3.5305122 0.444634542185 524 525 31 L 91 2.9412494 -0.099967229187 0.155916274999 526 31 L 92 0.6834831 0.399512826089 0.607683718598 527 31 L 93 0.2222899 0.700115468880 0.391957393099 528 529 H 530 531 32 S 94 3.4252509 0.154328967295 532 32 S 95 0.6239137 0.535328142282 533 32 S 96 0.1688554 0.444634542185 534 535 C 536 537 33 S 97 71.6168373 0.154328967295 538 33 S 98 13.0450963 0.535328142282 539 33 S 99 3.5305122 0.444634542185 540 541 34 L 100 2.9412494 -0.099967229187 0.155916274999 542 34 L 101 0.6834831 0.399512826089 0.607683718598 543 34 L 102 0.2222899 0.700115468880 0.391957393099 544 545 H 546 547 35 S 103 3.4252509 0.154328967295 548 35 S 104 0.6239137 0.535328142282 549 35 S 105 0.1688554 0.444634542185 550 551 H 552 553 36 S 106 3.4252509 0.154328967295 554 36 S 107 0.6239137 0.535328142282 555 36 S 108 0.1688554 0.444634542185 556 557 H 558 559 37 S 109 3.4252509 0.154328967295 560 37 S 110 0.6239137 0.535328142282 561 37 S 111 0.1688554 0.444634542185 562 563 H 564 565 38 S 112 3.4252509 0.154328967295 566 38 S 113 0.6239137 0.535328142282 567 38 S 114 0.1688554 0.444634542185 568 569 H 570 571 39 S 115 3.4252509 0.154328967295 572 39 S 116 0.6239137 0.535328142282 573 39 S 117 0.1688554 0.444634542185 574 575 O 576 577 40 S 118 130.7093214 0.154328967295 578 40 S 119 23.8088661 0.535328142282 579 40 S 120 6.4436083 0.444634542185 580 581 41 L 121 5.0331513 -0.099967229187 0.155916274999 582 41 L 122 1.1695961 0.399512826089 0.607683718598 583 41 L 123 0.3803890 0.700115468880 0.391957393099 584 585 H 586 587 42 S 124 3.4252509 0.154328967295 588 42 S 125 0.6239137 0.535328142282 589 42 S 126 0.1688554 0.444634542185 590 591 TOTAL NUMBER OF BASIS SET SHELLS = 42 592 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 87 593 NUMBER OF ELECTRONS = 108 594 CHARGE OF MOLECULE = 0 595 SPIN MULTIPLICITY = 1 596 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 54 597 NUMBER OF OCCUPIED ORBITALS (BETA ) = 54 598 TOTAL NUMBER OF ATOMS = 27 599 THE NUCLEAR REPULSION ENERGY IS 957.1064041219 600 601 $CONTRL OPTIONS 602 --------------- 603 SCFTYP=RHF RUNTYP=TDHF EXETYP=RUN 604 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE 605 DFTTYP=NONE TDDFT =NONE 606 MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 607 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F 608 ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS 609 PLTORB= F MOLPLT= F AIMPAC= T FRIEND= 610 NPRINT= 7 IREST = 0 GEOM =INPUT 611 NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 612 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 613 614 $SYSTEM OPTIONS 615 --------------- 616 REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). 617 DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, 618 MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR. 619 TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. 620 TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. 621 PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F 622 MXSEQ2= 300 MXSEQ3= 150 mem10= 0 623 624 ---------------- 625 PROPERTIES INPUT 626 ---------------- 627 628 MOMENTS FIELD POTENTIAL DENSITY 629 IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 630 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI 631 OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH 632 IEMINT= 0 IEFINT= 0 IEDINT= 0 633 MORB = 0 634 EXTRAPOLATION IN EFFECT 635 SOSCF IN EFFECT 636 ORBITAL PRINTING OPTION: NPREO= 1 87 2 1 637 638 ------------------------------- 639 INTEGRAL TRANSFORMATION OPTIONS 640 ------------------------------- 641 NWORD = 0 642 CUTOFF = 1.0E-09 MPTRAN = 0 643 DIRTRF = T AOINTS =DUP 644 645 ---------------------- 646 INTEGRAL INPUT OPTIONS 647 ---------------------- 648 NOPK = 1 NORDER= 0 SCHWRZ= T 649 650 ------------------------------------------ 651 THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 652 ------------------------------------------ 653 654 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE 655 A = 87 656 657 ..... DONE SETTING UP THE RUN ..... 658 CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 659 TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% 660 661 ---------- 662 TDHF INPUT 663 ---------- 664 665 GTHG = F BSHG = F 666 GEFISH = F BEOPE = F 667 GIDRI = F BOR = F 668 GOKE = F 669 DIIS = T MAXDII= 50 670 ATOL = 1.0E-05 MAXITA = 100 671 BTOL = 1.0E-05 MAXITU = 100 672 CALC.LEVELS ARE INIB = 0 INIG = 0 673 1 REQUESTED ENERGIES (A.U.) FOLLOW: 674 0.00000 675 676 ******************** 677 1 ELECTRON INTEGRALS 678 ******************** 679 ...... END OF ONE-ELECTRON INTEGRALS ...... 680 CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 681 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% 682 683 ------------- 684 GUESS OPTIONS 685 ------------- 686 GUESS =HUCKEL NORB = 0 NORDER= 0 687 MIX = F PRTMO = F PUNMO = F 688 TOLZ = 1.0E-08 TOLE = 1.0E-05 689 SYMDEN= F PURIFY= F 690 691 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 692 HUCKEL GUESS REQUIRES 102612 WORDS. 693 694 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 695 54 ORBITALS ARE OCCUPIED ( 15 CORE ORBITALS). 696 16=A 17=A 18=A 19=A 20=A 21=A 22=A 697 23=A 24=A 25=A 26=A 27=A 28=A 29=A 698 30=A 31=A 32=A 33=A 34=A 35=A 36=A 699 37=A 38=A 39=A 40=A 41=A 42=A 43=A 700 44=A 45=A 46=A 47=A 48=A 49=A 50=A 701 51=A 52=A 53=A 54=A 55=A 56=A 57=A 702 58=A 59=A 60=A 61=A 62=A 63=A 64=A 703 ...... END OF INITIAL ORBITAL SELECTION ...... 704 CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.0 ( 0.0 MIN) 705 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 45.45% 706 707 ---------------------- 708 AO INTEGRAL TECHNOLOGY 709 ---------------------- 710 S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY 711 KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). 712 S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY 713 KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). 714 S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, 715 ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED 716 SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). 717 S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY 718 MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). 719 720 -------------------- 721 2 ELECTRON INTEGRALS 722 -------------------- 723 724 DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. 725 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. 726 ...... END OF TWO-ELECTRON INTEGRALS ..... 727 CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN) 728 TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 53.85% 729 730 -------------------------- 731 RHF SCF CALCULATION 732 -------------------------- 733 734 NUCLEAR ENERGY = 957.1064041219 735 MAXIT = 30 NPUNCH= 2 736 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T 737 DENSITY MATRIX CONV= 2.00E-05 738 SOSCF WILL OPTIMIZE 1782 ORBITAL ROTATIONS, SOGTOL= 0.250 739 MEMORY REQUIRED FOR RHF ITERS= 107491 WORDS. 740 741 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 742 SCHWARZ INEQUALITY OVERHEAD: 3670 INTEGRALS, T= 0.01 743 744 NONZERO BLOCKS 745 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 746 1 0 0 -672.6343936701 -672.6343936701 0.591951239 0.000000000 4456382 213916 747 ---------------START SECOND ORDER SCF--------------- 748 2 1 0 -673.5152758596 -0.8808821896 0.231365811 0.080518020 4408494 226049 749 3 2 0 -673.5641748956 -0.0488990359 0.123045184 0.066499977 4297322 239347 750 4 3 0 -673.5896882842 -0.0255133886 0.022012309 0.005690895 4139564 251638 751 5 4 0 -673.5904536972 -0.0007654130 0.007818542 0.001431607 3995090 260822 752 6 5 0 -673.5905568869 -0.0001031897 0.002297576 0.001000314 3790684 271854 753 7 6 0 -673.5905698629 -0.0000129759 0.000796291 0.000164269 3571918 283353 754 8 7 0 -673.5905709790 -0.0000011161 0.000283202 0.000104183 3319429 293904 755 9 8 0 -673.5905711354 -0.0000001564 0.000069456 0.000018371 3051852 306554 756 10 9 0 -673.5905711531 -0.0000000176 0.000029051 0.000014337 2793189 317086 757 11 10 0 -673.5905711567 -0.0000000037 0.000009912 0.000002803 2609437 324912 758 12 11 0 -673.5905711578 -0.0000000011 0.000004283 0.000001399 2337238 336385 759 760 ----------------- 761 DENSITY CONVERGED 762 ----------------- 763 TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( 0.3 SEC/ITER) 764 FOCK TIME ON FIRST ITERATION= 0.4, LAST ITERATION= 0.2 765 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) 766 767 FINAL RHF ENERGY IS -673.5905711578 AFTER 12 ITERATIONS 768 769 ------------ 770 EIGENVECTORS 771 ------------ 772 773 1 2 3 4 5 774 -20.2690 -20.2423 -15.3897 -15.3454 -11.1482 775 A A A A A 776 1 N 1 S -0.000053 0.000004 -0.000000 0.993420 0.000012 777 2 N 1 S 0.000373 -0.000007 -0.000000 0.031185 0.000210 778 3 N 1 X 0.000086 -0.000016 -0.000000 0.000176 -0.000019 779 4 N 1 Y 0.000177 0.000012 0.000000 -0.002598 0.000035 780 5 N 1 Z 0.000509 -0.000076 0.000000 -0.003476 -0.000138 781 6 C 2 S -0.000031 -0.000023 -0.000000 0.000492 -0.003161 782 7 C 2 S 0.000291 0.000210 0.000002 -0.004956 -0.005058 783 8 C 2 X -0.000181 0.000333 0.000002 0.004097 -0.001817 784 9 C 2 Y 0.000197 -0.000276 0.000003 -0.000568 0.000442 785 10 C 2 Z 0.000366 -0.000057 0.000004 -0.000660 -0.003347 786 11 C 3 S 0.000513 0.000541 0.000001 -0.000001 0.992766 787 12 C 3 S -0.004539 -0.007317 -0.000006 0.000259 0.031035 788 13 C 3 X 0.001997 -0.005567 -0.000002 -0.000135 0.000549 789 14 C 3 Y -0.002108 0.003214 -0.000004 0.000010 -0.000223 790 15 C 3 Z -0.003455 -0.000940 0.000002 -0.000074 0.000082 791 16 O 4 S 0.001229 0.994240 -0.000001 0.000006 0.000124 792 17 O 4 S 0.000255 0.026202 0.000002 -0.000031 -0.005621 793 18 O 4 X -0.000139 -0.004939 0.000001 0.000008 0.001311 794 19 O 4 Y 0.000201 0.002871 0.000001 -0.000000 -0.000785 795 20 O 4 Z 0.000444 -0.000798 -0.000002 0.000037 0.000146 796 21 C 5 S -0.000006 -0.000009 0.000003 -0.000005 -0.000499 797 22 C 5 S -0.000001 0.000028 -0.000001 0.000239 0.000086 798 23 C 5 X 0.000017 0.000022 -0.000029 -0.000164 -0.000183 799 24 C 5 Y -0.000032 -0.000003 -0.000014 -0.000104 0.000057 800 25 C 5 Z 0.000030 0.000064 -0.000034 0.000108 -0.000251 801 26 H 6 S 0.000080 -0.000010 -0.000031 -0.000034 -0.000201 802 27 H 7 S 0.000011 0.000023 -0.000011 0.000183 -0.000168 803 28 C 8 S 0.000003 -0.000002 -0.000001 0.000010 -0.000153 804 29 C 8 S -0.000020 0.000007 0.000405 -0.000065 -0.000068 805 30 C 8 X 0.000004 -0.000000 0.000324 0.000034 -0.000008 806 31 C 8 Y 0.000009 0.000005 -0.000000 0.000065 0.000063 807 32 C 8 Z -0.000014 0.000012 -0.000023 -0.000036 -0.000154 808 33 C 9 S 0.000000 0.000001 0.000486 -0.000000 -0.000092 809 34 C 9 S 0.000000 -0.000007 -0.005834 0.000003 0.000026 810 35 C 9 X -0.000006 -0.000001 -0.003836 -0.000003 0.000040 811 36 C 9 Y -0.000005 0.000017 0.001320 -0.000007 0.000053 812 37 C 9 Z 0.000000 -0.000002 0.002230 0.000004 -0.000053 813 38 N 10 S -0.000000 -0.000000 0.993277 0.000000 0.000001 814 39 N 10 S 0.000001 0.000004 0.032387 0.000000 -0.000015 815 40 N 10 X -0.000001 -0.000003 -0.000965 0.000000 0.000008 816 41 N 10 Y 0.000001 -0.000001 -0.000654 0.000000 -0.000015 817 42 N 10 Z 0.000001 0.000002 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-0.110404 1815 39 N 10 S -0.030080 0.011219 0.043659 -0.043145 0.727116 1816 40 N 10 X -0.006230 -0.001707 0.013301 0.011782 0.074610 1817 41 N 10 Y -0.266364 0.044619 0.244639 0.127151 0.033918 1818 42 N 10 Z 0.172117 -0.024123 -0.163761 -0.076119 0.112911 1819 43 H 11 S 0.029966 -0.008507 -0.043738 0.012466 -0.535989 1820 44 C 12 S -0.000022 0.000628 0.000933 -0.000426 0.015782 1821 45 C 12 S -0.001043 -0.003123 -0.003623 0.001678 -0.075809 1822 46 C 12 X -0.029358 0.003361 0.002965 0.048466 -0.148330 1823 47 C 12 Y 0.526397 -0.035521 -0.141498 -0.407199 -0.178626 1824 48 C 12 Z -0.370568 0.024695 0.087055 0.319386 -0.115177 1825 49 C 13 S 0.000870 -0.001405 -0.000217 -0.002817 -0.017749 1826 50 C 13 S -0.004562 0.007652 0.001144 0.015292 0.108278 1827 51 C 13 X 0.011974 -0.000374 0.019254 -0.010146 -0.121083 1828 52 C 13 Y -0.287299 -0.047580 -0.293003 0.462474 0.069160 1829 53 C 13 Z 0.198024 0.041390 0.196316 -0.295248 -0.103836 1830 54 C 14 S -0.000116 0.001198 -0.000400 -0.001900 0.029629 1831 55 C 14 S 0.000591 -0.006026 0.002042 0.011738 -0.175512 1832 56 C 14 X 0.011810 0.000962 -0.011850 0.025499 -0.051597 1833 57 C 14 Y -0.267860 0.058034 0.131833 -0.400948 -0.140994 1834 58 C 14 Z 0.188012 -0.040865 -0.098426 0.298045 -0.040413 1835 59 H 15 S -0.000260 0.001581 -0.000159 -0.002226 0.026569 1836 60 C 16 S 0.000126 -0.000516 0.000713 -0.000675 -0.005357 1837 61 C 16 S -0.000549 0.002626 -0.003839 0.004328 0.028715 1838 62 C 16 X -0.024246 -0.000573 -0.002627 -0.015046 -0.055817 1839 63 C 16 Y 0.526700 -0.016264 0.086076 0.391570 0.065820 1840 64 C 16 Z -0.368976 0.014136 -0.064160 -0.271675 -0.034429 1841 65 H 17 S 0.000398 0.000001 -0.000644 0.002414 -0.045386 1842 66 C 18 S 0.000120 0.000170 -0.000071 -0.001714 0.011462 1843 67 C 18 S -0.000667 -0.000859 0.000263 0.010493 -0.069332 1844 68 C 18 X 0.014224 0.002631 0.010679 0.028631 -0.072341 1845 69 C 18 Y -0.317447 -0.042137 -0.279242 -0.378240 -0.067431 1846 70 C 18 Z 0.223095 0.030016 0.194557 0.270390 0.025160 1847 71 H 19 S 0.001257 0.000996 -0.000882 -0.009217 0.070494 1848 72 C 20 S -0.000215 -0.000322 0.000612 -0.001550 0.005673 1849 73 C 20 S 0.001252 0.001652 -0.003622 0.009797 -0.040342 1850 74 C 20 X 0.005106 -0.003461 -0.013470 -0.004606 -0.085337 1851 75 C 20 Y -0.143934 0.065271 0.294819 0.392819 0.028664 1852 76 C 20 Z 0.103724 -0.043977 -0.212295 -0.266426 -0.065817 1853 77 H 21 S 0.001200 -0.000943 0.003914 -0.024757 0.144124 1854 78 H 22 S 0.002296 0.002150 -0.007110 0.015621 -0.154808 1855 79 H 23 S -0.005053 -0.057524 -0.025237 0.041050 0.245331 1856 80 H 24 S 0.013248 0.125137 -0.016240 -0.036676 0.252483 1857 81 H 25 S 0.006398 -0.002818 0.059332 -0.117247 0.342333 1858 82 O 26 S 0.000166 0.002072 -0.000220 -0.004229 0.028471 1859 83 O 26 S -0.000909 -0.012994 0.001735 0.025118 -0.177710 1860 84 O 26 X -0.006391 -0.126205 0.011550 0.025471 -0.009142 1861 85 O 26 Y -0.009882 -0.267009 0.048014 -0.028378 0.045472 1862 86 O 26 Z 0.004955 0.060149 -0.002323 -0.046203 0.193603 1863 87 H 27 S -0.000067 0.030226 -0.012670 0.015192 0.104205 1864 1865 61 62 63 64 65 1866 0.5610 0.5686 0.5784 0.6126 0.6168 1867 A A A A A 1868 1 N 1 S -0.083814 -0.065796 0.049653 -0.006228 0.008917 1869 2 N 1 S 0.551343 0.418090 -0.324312 0.055384 -0.060382 1870 3 N 1 X -0.168699 0.201065 0.098355 0.024224 -0.096414 1871 4 N 1 Y 0.032185 -0.187108 -0.022715 -0.426599 0.103494 1872 5 N 1 Z -0.198670 -0.090447 0.114053 0.205571 -0.006609 1873 6 C 2 S 0.048797 -0.019957 -0.001238 0.036683 -0.027446 1874 7 C 2 S -0.254969 0.126380 -0.000200 -0.190445 0.151202 1875 8 C 2 X -0.117903 0.543259 -0.037982 -0.078579 -0.066505 1876 9 C 2 Y -0.051963 -0.128060 -0.013079 -0.453430 0.057060 1877 10 C 2 Z -0.582690 0.206203 0.207060 -0.090499 0.052817 1878 11 C 3 S -0.106540 0.100370 0.011828 -0.062312 0.027144 1879 12 C 3 S 0.608686 -0.555328 -0.074959 0.353996 -0.154157 1880 13 C 3 X -0.174666 0.192846 0.029822 0.011170 0.015897 1881 14 C 3 Y 0.042703 -0.201495 0.053371 0.147741 -0.020096 1882 15 C 3 Z -0.386259 0.054819 0.174260 0.118096 -0.035867 1883 16 O 4 S 0.015641 -0.009104 -0.001552 0.017213 -0.007820 1884 17 O 4 S -0.090543 0.044740 0.010011 -0.108801 0.049426 1885 18 O 4 X 0.111575 -0.045446 -0.019396 0.103863 -0.058325 1886 19 O 4 Y -0.050427 0.076034 -0.020257 -0.137638 0.038386 1887 20 O 4 Z 0.146951 0.001589 -0.068520 -0.034109 0.007065 1888 21 C 5 S 0.010049 0.016387 -0.006586 -0.033396 -0.002803 1889 22 C 5 S -0.054618 -0.101604 0.035082 0.182390 0.020462 1890 23 C 5 X -0.137434 0.015297 0.065143 -0.015017 -0.006099 1891 24 C 5 Y -0.073622 0.031743 -0.175304 -0.464884 0.122727 1892 25 C 5 Z -0.318304 0.140086 -0.041997 0.056829 0.009195 1893 26 H 6 S 0.324185 -0.054424 0.158722 0.247488 -0.130111 1894 27 H 7 S -0.321314 0.220274 -0.044728 -0.030212 0.003725 1895 28 C 8 S -0.019265 0.003877 -0.034360 0.044203 0.043127 1896 29 C 8 S 0.102508 -0.023201 0.189208 -0.273643 -0.270313 1897 30 C 8 X -0.019542 0.046459 0.102951 0.013962 -0.143400 1898 31 C 8 Y -0.154592 0.086040 -0.154962 0.160841 0.045883 1899 32 C 8 Z -0.082144 -0.029936 -0.310501 -0.086205 0.150799 1900 33 C 9 S 0.012473 0.037347 0.021755 -0.000251 0.026404 1901 34 C 9 S -0.064306 -0.205912 -0.144752 0.009378 -0.157371 1902 35 C 9 X -0.126278 -0.232234 0.076813 -0.186081 -0.241911 1903 36 C 9 Y 0.000080 0.047536 -0.201357 -0.082056 -0.050874 1904 37 C 9 Z -0.059660 0.138624 -0.248753 0.042336 -0.065622 1905 38 N 10 S -0.052261 -0.121196 -0.001166 -0.025582 0.019090 1906 39 N 10 S 0.342847 0.803493 -0.003012 0.169262 -0.145337 1907 40 N 10 X 0.036957 0.151110 -0.069200 -0.045013 -0.498048 1908 41 N 10 Y -0.081200 -0.044887 -0.197499 0.000493 -0.059601 1909 42 N 10 Z -0.094065 0.022956 -0.310432 -0.002310 -0.118875 1910 43 H 11 S -0.177461 -0.585175 0.198488 -0.036472 0.592098 1911 44 C 12 S 0.032342 0.056495 0.054236 0.007581 -0.001921 1912 45 C 12 S -0.182821 -0.317742 -0.324004 -0.041068 0.003335 1913 46 C 12 X -0.126407 -0.153010 -0.118384 -0.137262 -0.438048 1914 47 C 12 Y -0.150543 -0.095910 -0.106488 0.000958 -0.022203 1915 48 C 12 Z -0.124110 -0.243209 -0.134911 -0.078232 0.060062 1916 49 C 13 S 0.021897 -0.027418 0.067360 -0.016560 0.011427 1917 50 C 13 S -0.132560 0.157050 -0.407542 0.098644 -0.069121 1918 51 C 13 X 0.026245 -0.060972 0.183314 -0.144873 -0.436446 1919 52 C 13 Y -0.004592 -0.069044 -0.107718 -0.076556 0.092956 1920 53 C 13 Z -0.138166 0.058079 -0.131854 0.094227 0.102841 1921 54 C 14 S 0.009185 0.025115 0.015610 -0.015616 -0.028199 1922 55 C 14 S -0.059490 -0.149741 -0.107127 0.101725 0.175797 1923 56 C 14 X 0.048760 -0.028937 0.294303 -0.215300 -0.381007 1924 57 C 14 Y -0.051719 -0.002360 0.087557 0.002326 -0.015091 1925 58 C 14 Z 0.013495 -0.097317 0.082784 -0.086084 0.036470 1926 59 H 15 S 0.095891 0.048674 0.374773 -0.276480 -0.498786 1927 60 C 16 S 0.016415 0.006061 0.049341 -0.017761 -0.004988 1928 61 C 16 S -0.101878 -0.040882 -0.308529 0.114752 0.037474 1929 62 C 16 X 0.013711 -0.049198 0.136386 -0.136093 -0.273561 1930 63 C 16 Y 0.057081 -0.015455 0.125699 -0.115806 -0.006660 1931 64 C 16 Z 0.011823 0.057211 0.184006 -0.092306 -0.015862 1932 65 H 17 S 0.102818 0.025838 0.451586 -0.257586 -0.159011 1933 66 C 18 S 0.020050 0.021500 0.046676 -0.008597 0.013123 1934 67 C 18 S -0.124663 -0.132350 -0.293163 0.055659 -0.085712 1935 68 C 18 X -0.087964 -0.133481 -0.129504 -0.061494 -0.296453 1936 69 C 18 Y -0.007277 0.045742 0.123329 -0.043686 0.023707 1937 70 C 18 Z 0.054006 0.000612 0.178186 -0.107774 0.078221 1938 71 H 19 S 0.159297 0.179525 0.430616 -0.089896 0.286709 1939 72 C 20 S 0.008160 -0.001563 0.021864 -0.015928 -0.001153 1940 73 C 20 S -0.056696 -0.002689 -0.145412 0.099766 0.007438 1941 74 C 20 X -0.143813 -0.174113 -0.265167 -0.061113 -0.408923 1942 75 C 20 Y 0.021290 -0.034669 0.028025 -0.031360 0.065954 1943 76 C 20 Z -0.020850 0.048652 0.056459 0.015491 0.085931 1944 77 H 21 S 0.196446 0.210242 0.350689 0.018670 0.403549 1945 78 H 22 S 0.102790 0.022092 0.405745 0.011057 0.174463 1946 79 H 23 S -0.547335 -0.069195 0.319564 0.375972 -0.071275 1947 80 H 24 S -0.208090 -0.130626 0.081665 -0.292346 0.013040 1948 81 H 25 S -0.240983 -0.248321 0.129631 -0.483287 0.086037 1949 82 O 26 S -0.007669 -0.044596 0.027380 0.065815 -0.025046 1950 83 O 26 S 0.056666 0.277932 -0.176968 -0.424482 0.161324 1951 84 O 26 X -0.186857 0.069108 0.113901 0.187173 -0.079022 1952 85 O 26 Y 0.092501 -0.107492 -0.025109 -0.016413 0.000317 1953 86 O 26 Z 0.067609 -0.324262 0.109790 0.308014 -0.115809 1954 87 H 27 S -0.237071 -0.108539 0.238357 0.497937 -0.191264 1955 1956 66 67 68 69 70 1957 0.6266 0.6441 0.6531 0.6774 0.6851 1958 A A A A A 1959 1 N 1 S -0.015382 -0.042997 0.001377 0.004463 -0.076231 1960 2 N 1 S 0.090706 0.289662 -0.012870 0.009512 0.522677 1961 3 N 1 X 0.549189 -0.100798 0.206537 -0.542171 -0.251849 1962 4 N 1 Y 0.199545 -0.199167 0.007947 -0.080371 -0.195495 1963 5 N 1 Z -0.289786 -0.010738 -0.024608 -0.154105 -0.307469 1964 6 C 2 S 0.073997 0.057514 -0.001669 -0.174280 0.067708 1965 7 C 2 S -0.422700 -0.335249 0.016555 1.038455 -0.416633 1966 8 C 2 X 0.499157 -0.104914 0.247028 0.026081 0.049281 1967 9 C 2 Y 0.384684 -0.006021 -0.059900 0.116213 0.225795 1968 10 C 2 Z -0.267528 -0.089465 0.027585 -0.078149 0.432083 1969 11 C 3 S -0.073505 -0.058728 0.029377 0.034076 -0.010353 1970 12 C 3 S 0.420874 0.338318 -0.166615 -0.213894 0.038943 1971 13 C 3 X -0.118737 -0.101757 0.096151 0.074409 -0.065581 1972 14 C 3 Y -0.119944 0.053017 -0.069047 -0.030694 0.058806 1973 15 C 3 Z 0.108807 0.018355 -0.054959 0.306431 0.296328 1974 16 O 4 S 0.023935 0.010000 -0.000110 -0.001069 0.000403 1975 17 O 4 S -0.152289 -0.060275 -0.004292 0.002977 0.001505 1976 18 O 4 X 0.220254 0.076432 0.000045 0.008330 0.009639 1977 19 O 4 Y -0.032749 -0.038402 0.003908 -0.006915 -0.000656 1978 20 O 4 Z -0.016972 -0.005144 0.029709 -0.108039 -0.101193 1979 21 C 5 S 0.045852 -0.022312 0.048934 0.021345 -0.032997 1980 22 C 5 S -0.274935 0.127033 -0.293820 -0.110247 0.202993 1981 23 C 5 X 0.271505 0.101753 -0.316524 0.129524 -0.251430 1982 24 C 5 Y 0.169383 0.049520 -0.133306 0.489087 0.102642 1983 25 C 5 Z -0.117324 0.432055 -0.236907 -0.347248 0.272044 1984 26 H 6 S 0.061510 -0.353865 0.380369 -0.121697 -0.346233 1985 27 H 7 S 0.183357 0.338903 -0.224006 -0.162078 0.023825 1986 28 C 8 S 0.034462 0.040664 -0.008399 0.004968 -0.049509 1987 29 C 8 S -0.205205 -0.227582 0.061031 -0.026577 0.305846 1988 30 C 8 X 0.082499 0.002173 -0.347499 0.074076 -0.105259 1989 31 C 8 Y 0.007608 0.232813 -0.090925 -0.142307 -0.087481 1990 32 C 8 Z 0.078434 0.198472 -0.110463 0.156016 -0.151168 1991 33 C 9 S 0.015469 -0.016748 -0.138815 -0.002131 -0.026739 1992 34 C 9 S -0.095410 0.105731 0.880697 0.008038 0.161054 1993 35 C 9 X -0.091065 0.034319 0.063281 0.052718 0.184871 1994 36 C 9 Y 0.007120 0.135663 0.162336 0.102103 -0.062372 1995 37 C 9 Z -0.015360 0.245282 0.242449 -0.014791 -0.095816 1996 38 N 10 S -0.015985 0.026991 0.060867 -0.000535 0.015818 1997 39 N 10 S 0.104800 -0.176476 -0.394951 0.006428 -0.107037 1998 40 N 10 X -0.044225 -0.035161 0.090598 0.085913 0.044281 1999 41 N 10 Y 0.007441 0.130360 -0.015327 0.010023 -0.149096 2000 42 N 10 Z 0.021671 0.177245 -0.058778 0.042632 -0.232005 2001 43 H 11 S -0.018271 0.036653 0.138102 -0.095345 0.101120 2002 44 C 12 S 0.012884 -0.015861 -0.087801 0.005028 -0.017763 2003 45 C 12 S -0.077199 0.085427 0.539266 -0.034859 0.117770 2004 46 C 12 X -0.060445 0.100963 0.016591 0.047696 -0.028466 2005 47 C 12 Y -0.010755 0.189720 -0.021775 0.011579 -0.154785 2006 48 C 12 Z 0.010416 0.220277 -0.021743 0.064415 -0.206261 2007 49 C 13 S -0.017736 -0.046144 0.018870 -0.006262 0.030859 2008 50 C 13 S 0.106039 0.278552 -0.105977 0.036260 -0.182056 2009 51 C 13 X -0.081182 -0.106037 -0.199440 0.049644 -0.026598 2010 52 C 13 Y 0.062683 0.127863 -0.091612 0.118515 -0.147377 2011 53 C 13 Z 0.047310 0.270936 -0.125109 0.003969 -0.206855 2012 54 C 14 S 0.001216 0.049214 0.036056 -0.018882 0.003125 2013 55 C 14 S -0.003463 -0.312566 -0.233115 0.117398 -0.017360 2014 56 C 14 X -0.070728 0.093013 -0.076936 -0.040938 -0.005170 2015 57 C 14 Y -0.012854 0.107017 -0.028976 -0.033019 -0.056267 2016 58 C 14 Z 0.003000 0.104358 -0.033592 0.046014 -0.098238 2017 59 H 15 S -0.089411 0.243650 0.043006 -0.077519 -0.013974 2018 60 C 16 S -0.009971 0.015768 -0.003899 0.023402 -0.012176 2019 61 C 16 S 0.062633 -0.107320 0.024486 -0.146629 0.080091 2020 62 C 16 X -0.068301 0.044207 -0.059705 0.009807 -0.067190 2021 63 C 16 Y -0.010624 0.230585 0.062701 0.054888 -0.123770 2022 64 C 16 Z -0.020422 0.352174 0.091403 0.031088 -0.163428 2023 65 H 17 S -0.085479 0.451318 0.057435 0.131389 -0.245860 2024 66 C 18 S 0.001770 0.021748 -0.010856 -0.006198 -0.015392 2025 67 C 18 S -0.009159 -0.141389 0.057808 0.035970 0.094506 2026 68 C 18 X -0.038835 -0.078594 -0.017096 -0.057837 0.041694 2027 69 C 18 Y -0.014473 0.244151 0.086534 0.036730 -0.100249 2028 70 C 18 Z -0.009372 0.332071 0.127259 0.083846 -0.146652 2029 71 H 19 S 0.017679 0.463283 0.093913 0.081546 -0.218703 2030 72 C 20 S -0.013513 0.029271 0.094392 0.008793 0.037508 2031 73 C 20 S 0.083056 -0.189743 -0.590104 -0.057683 -0.235628 2032 74 C 20 X -0.045837 -0.059672 -0.082596 -0.029855 -0.087489 2033 75 C 20 Y 0.026702 0.087700 -0.098746 0.041614 -0.115007 2034 76 C 20 Z 0.029634 0.152685 -0.141045 0.033569 -0.162140 2035 77 H 21 S 0.000994 0.135140 0.397616 0.054199 0.216995 2036 78 H 22 S 0.062879 -0.328344 -0.762596 -0.045173 0.020004 2037 79 H 23 S -0.152549 -0.102290 0.075790 -0.278265 -0.443177 2038 80 H 24 S 0.310121 0.156704 -0.096521 -0.432813 0.614537 2039 81 H 25 S 0.456453 -0.346974 0.109016 -0.256440 -0.432904 2040 82 O 26 S 0.061548 0.020193 -0.004857 0.047791 0.031566 2041 83 O 26 S -0.396371 -0.127258 0.027962 -0.318586 -0.205434 2042 84 O 26 X 0.217273 -0.083212 0.148646 0.307342 -0.031622 2043 85 O 26 Y 0.037492 0.092916 -0.099163 -0.088367 0.080897 2044 86 O 26 Z 0.271842 0.144176 -0.077272 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END OF RHF CALCULATION ...... 2411 CPU 0: STEP CPU TIME= 3.42 TOTAL CPU TIME= 3.5 ( 0.1 MIN) 2412 TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 67.12% 2413 2414 ---------------------------------------------------------------- 2415 PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION 2416 ---------------------------------------------------------------- 2417 2418 ----------------- 2419 ENERGY COMPONENTS 2420 ----------------- 2421 2422 WAVEFUNCTION NORMALIZATION = 1.0000000000 2423 2424 ONE ELECTRON ENERGY = -2824.7963097963 2425 TWO ELECTRON ENERGY = 1194.0993345166 2426 NUCLEAR REPULSION ENERGY = 957.1064041219 2427 ------------------ 2428 TOTAL ENERGY = -673.5905711578 2429 2430 ELECTRON-ELECTRON POTENTIAL ENERGY = 1194.0993345166 2431 NUCLEUS-ELECTRON POTENTIAL ENERGY = -3492.2523121161 2432 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 957.1064041219 2433 ------------------ 2434 TOTAL POTENTIAL ENERGY = -1341.0465734777 2435 TOTAL KINETIC ENERGY = 667.4560023198 2436 VIRIAL 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0.004652 0.114246 2626 19 0.035301 0.108244 0.000227 -0.000001 0.033492 2627 20 0.212410 0.196947 0.120354 0.018910 0.134222 2628 21 0.086230 0.000371 0.073881 0.012705 0.051520 2629 22 0.108092 0.028104 0.093089 0.002658 0.028507 2630 23 0.000273 0.000059 0.003567 0.004314 0.017155 2631 24 0.000340 0.004605 0.000931 0.132316 0.004510 2632 25 0.000083 0.000125 0.022636 0.006662 0.027815 2633 26 0.000490 0.000622 0.017930 0.506602 0.070672 2634 27 0.000030 0.000007 0.003848 0.145793 0.032468 2635 2636 31 32 33 34 35 2637 2638 2.000000 2.000000 2.000000 2.000000 2.000000 2639 2640 1 0.171570 0.628501 0.018479 0.101807 0.511523 2641 2 0.370895 0.187235 0.004489 0.050888 0.363735 2642 3 0.205239 0.028783 0.003727 0.018577 0.216027 2643 4 0.085561 0.014345 0.001253 0.007407 0.277768 2644 5 0.158755 0.118400 0.016678 0.110408 0.036871 2645 6 0.093005 0.007578 0.000083 0.000138 0.006381 2646 7 0.013907 0.043166 0.010275 0.067170 0.000075 2647 8 0.013491 0.063700 0.034295 0.152591 0.064290 2648 9 0.012523 0.020948 0.315133 0.144618 0.086797 2649 10 0.019769 0.103434 0.164433 0.111828 0.071470 2650 11 0.004416 0.056061 0.000351 0.001297 0.015401 2651 12 0.020107 0.020569 0.098582 0.038347 0.008979 2652 13 0.004099 0.035653 0.028693 0.098650 0.005748 2653 14 0.017380 0.013813 0.177952 0.047200 0.004360 2654 15 0.009441 0.014663 0.069679 0.017153 0.002937 2655 16 0.013049 0.021138 0.131614 0.289497 0.018510 2656 17 0.007265 0.018181 0.011812 0.226910 0.016101 2657 18 0.025896 0.011367 0.352027 0.070776 0.003632 2658 19 0.014323 0.007263 0.229391 0.000102 0.000666 2659 20 0.017413 0.021865 0.087774 0.180604 0.012987 2660 21 0.000147 0.017270 0.005319 0.129805 0.011630 2661 22 0.008129 0.002878 0.218592 0.034479 0.001207 2662 23 0.031143 0.143198 0.008939 0.051628 0.162437 2663 24 0.175825 0.057154 0.001783 0.012223 0.003462 2664 25 0.000932 0.326707 0.004386 0.006386 0.012116 2665 26 0.332208 0.014882 0.003849 0.026882 0.069805 2666 27 0.173512 0.001250 0.000414 0.002629 0.015086 2667 2668 36 37 38 39 40 2669 2670 2.000000 2.000000 2.000000 2.000000 2.000000 2671 2672 1 0.098111 0.052808 0.027539 0.019618 0.014826 2673 2 0.050678 0.059603 0.049054 0.028341 0.036022 2674 3 0.090193 0.073385 0.056986 0.099911 0.094745 2675 4 0.058928 0.075060 0.080284 0.071008 0.124171 2676 5 0.283271 0.068505 0.115179 0.118260 0.219274 2677 6 0.075320 0.005163 0.057995 0.018330 0.142495 2678 7 0.140490 0.009231 0.001164 0.082476 0.004968 2679 8 0.064590 0.083933 0.078595 0.047097 0.091660 2680 9 0.033443 0.098593 0.055589 0.170147 0.179096 2681 10 0.047444 0.188322 0.179095 0.446944 0.121834 2682 11 0.006709 0.001803 0.097679 0.001588 0.000257 2683 12 0.103054 0.151476 0.186365 0.274538 0.142586 2684 13 0.088077 0.105700 0.219778 0.128632 0.076261 2685 14 0.122131 0.254460 0.134219 0.090111 0.143040 2686 15 0.083446 0.140974 0.022648 0.011262 0.013137 2687 16 0.037139 0.093260 0.196059 0.073239 0.135580 2688 17 0.003431 0.040220 0.040535 0.013125 0.002568 2689 18 0.060831 0.036163 0.178519 0.041192 0.107441 2690 19 0.014115 0.003177 0.016174 0.002833 0.000290 2691 20 0.201965 0.224417 0.104306 0.096549 0.119829 2692 21 0.121436 0.128536 0.025162 0.003787 0.000517 2693 22 0.000685 0.002358 0.000022 0.026787 0.113222 2694 23 0.022469 0.024092 0.011411 0.000840 0.001183 2695 24 0.005548 0.014415 0.022942 0.001325 0.014654 2696 25 0.058712 0.024773 0.002302 0.010378 0.001032 2697 26 0.107129 0.038368 0.040422 0.112625 0.099013 2698 27 0.020656 0.001204 -0.000022 0.009058 0.000300 2699 2700 41 42 43 44 45 2701 2702 2.000000 2.000000 2.000000 2.000000 2.000000 2703 2704 1 0.112022 0.091630 0.045237 0.160769 0.008018 2705 2 0.075529 0.045698 0.056862 0.303455 0.070342 2706 3 0.361856 0.195302 0.034617 0.098158 0.086348 2707 4 0.643848 0.248251 0.080084 0.093187 0.265953 2708 5 0.124934 0.263987 0.191301 0.397618 0.001463 2709 6 0.015173 0.005232 0.113569 0.003925 0.000667 2710 7 0.041399 0.177630 0.000062 0.000127 0.000172 2711 8 0.057995 0.195908 0.099886 0.162521 0.084448 2712 9 0.026598 0.128642 0.093750 0.033672 0.044322 2713 10 0.033478 0.049700 0.113953 0.061049 0.029134 2714 11 0.004711 0.026814 0.000144 0.014513 0.000752 2715 12 0.007662 0.028277 0.127176 0.024815 0.016191 2716 13 0.011959 0.018642 0.111467 0.026861 0.143174 2717 14 0.001682 0.004654 0.061190 0.025585 0.141940 2718 15 0.000491 0.000131 0.017275 0.020561 0.012063 2719 16 0.014890 0.013072 0.071520 0.050877 0.143123 2720 17 0.009287 0.014726 0.001136 0.016701 0.134306 2721 18 0.008148 0.062241 0.284228 0.053866 0.082873 2722 19 0.002299 0.032743 0.222175 0.012671 0.030999 2723 20 0.001179 0.048788 0.095352 0.026723 0.082924 2724 21 0.000524 0.003074 0.005232 0.012916 0.005610 2725 22 0.005980 0.029246 0.088125 0.005014 0.006809 2726 23 0.063500 0.012333 0.011340 0.002669 0.000022 2727 24 0.029620 0.013382 0.025303 0.010886 0.034353 2728 25 0.007165 0.013234 0.000039 0.062148 0.000086 2729 26 0.336246 0.276650 0.041552 0.308951 0.473697 2730 27 0.001827 0.000013 0.007424 0.009762 0.100211 2731 2732 46 47 48 49 50 2733 2734 2.000000 2.000000 2.000000 2.000000 2.000000 2735 2736 1 0.007232 0.006332 0.019043 1.440481 0.001654 2737 2 0.084201 0.012180 0.005008 0.119517 0.004006 2738 3 0.077536 0.000214 0.001015 0.004033 0.164522 2739 4 0.246084 0.000871 0.003638 0.088885 0.798079 2740 5 0.083552 0.026388 0.115103 0.018899 0.010672 2741 6 0.051901 0.001512 0.047956 0.003253 0.000089 2742 7 0.037446 0.000693 0.002188 0.005645 0.000500 2743 8 0.073656 0.043298 0.205414 0.008627 0.014037 2744 9 0.065029 0.152527 0.033070 0.000939 0.002074 2745 10 0.036283 0.333064 0.053700 0.002440 0.004432 2746 11 0.000472 0.000912 0.009380 0.000059 0.000004 2747 12 0.016453 0.041330 0.256040 0.001143 0.002049 2748 13 0.147085 0.108974 0.293169 0.000882 0.010076 2749 14 0.136097 0.282497 0.142907 0.000945 0.006408 2750 15 0.026994 0.014887 0.117176 0.000461 0.000004 2751 16 0.127178 0.399202 0.188482 0.000693 0.000124 2752 17 0.121579 0.000465 0.002255 0.000035 0.000002 2753 18 0.081437 0.351577 0.154642 0.000378 0.005933 2754 19 0.010337 0.006320 0.052914 0.000062 0.000003 2755 20 0.071551 0.196277 0.149549 0.000218 0.010162 2756 21 0.017364 0.014891 0.113883 0.000234 0.000002 2757 22 0.004905 0.001420 0.010869 0.000024 0.000015 2758 23 0.000547 0.000032 0.000429 0.008322 0.000124 2759 24 0.063531 0.000103 0.003251 0.089240 0.001851 2760 25 0.005480 0.002669 0.004039 0.024451 0.000454 2761 26 0.334623 0.001364 0.013198 0.179413 0.962452 2762 27 0.071446 -0.000000 0.001683 0.000721 0.000273 2763 2764 51 52 53 54 2765 2766 2.000000 2.000000 2.000000 2.000000 2767 2768 1 0.027551 0.125546 0.000104 0.002014 2769 2 0.051731 0.251798 0.000243 0.027049 2770 3 0.008028 0.065648 0.000145 0.000677 2771 4 0.151933 1.001376 0.000424 0.003232 2772 5 0.011750 0.020573 0.000177 0.004306 2773 6 0.006710 0.002148 0.000004 0.002704 2774 7 0.004312 0.021811 0.000095 0.009625 2775 8 0.340865 0.022141 0.003001 0.468113 2776 9 0.101896 0.010127 0.180836 0.301788 2777 10 0.155835 0.007399 0.192009 0.274642 2778 11 0.000079 0.000002 0.000127 0.000187 2779 12 0.096396 0.008477 0.445593 0.032659 2780 13 0.264545 0.034240 0.402258 0.027516 2781 14 0.246161 0.041184 0.028618 0.309529 2782 15 0.000000 0.000004 0.000001 0.000000 2783 16 0.022053 0.004904 0.490595 0.043787 2784 17 0.000005 0.000002 0.000000 0.000000 2785 18 0.135601 0.021490 0.176581 0.223269 2786 19 0.000005 0.000001 0.000001 0.000001 2787 20 0.316318 0.048379 0.079022 0.266579 2788 21 0.000005 0.000002 0.000000 0.000003 2789 22 0.000025 0.000001 0.000001 0.000006 2790 23 0.001432 0.019566 0.000004 0.000228 2791 24 0.008778 0.024675 0.000011 0.000103 2792 25 0.003977 0.000872 0.000001 0.000939 2793 26 0.043911 0.267417 0.000149 0.001045 2794 27 0.000097 0.000220 0.000001 -0.000000 2795 2796 ----- POPULATIONS IN EACH AO ----- 2797 MULLIKEN LOWDIN 2798 1 N 1 S 1.99547 1.99204 2799 2 N 1 S 1.59145 1.39974 2800 3 N 1 X 1.04124 1.06928 2801 4 N 1 Y 1.28829 1.30476 2802 5 N 1 Z 1.48889 1.49901 2803 6 C 2 S 1.99230 1.98468 2804 7 C 2 S 1.18165 1.06417 2805 8 C 2 X 0.84220 0.89193 2806 9 C 2 Y 0.99671 1.02129 2807 10 C 2 Z 0.96790 1.00517 2808 11 C 3 S 1.99389 1.98596 2809 12 C 3 S 1.10329 1.07485 2810 13 C 3 X 0.85975 0.91395 2811 14 C 3 Y 0.86824 0.89409 2812 15 C 3 Z 0.87591 0.91912 2813 16 O 4 S 1.99807 1.99722 2814 17 O 4 S 1.86592 1.75331 2815 18 O 4 X 1.27629 1.31657 2816 19 O 4 Y 1.27999 1.29378 2817 20 O 4 Z 1.84050 1.84327 2818 21 C 5 S 1.99204 1.98505 2819 22 C 5 S 1.18051 1.02698 2820 23 C 5 X 0.97474 1.00903 2821 24 C 5 Y 0.96602 0.99783 2822 25 C 5 Z 0.99269 1.01926 2823 26 H 6 S 0.93336 0.96707 2824 27 H 7 S 0.93921 0.97128 2825 28 C 8 S 1.99261 1.98604 2826 29 C 8 S 1.11138 1.02360 2827 30 C 8 X 0.91126 0.96493 2828 31 C 8 Y 1.04058 1.06032 2829 32 C 8 Z 0.97982 1.01789 2830 33 C 9 S 1.99294 1.98643 2831 34 C 9 S 1.11337 1.02317 2832 35 C 9 X 0.85906 0.92682 2833 36 C 9 Y 1.01656 1.02952 2834 37 C 9 Z 0.97469 1.00043 2835 38 N 10 S 1.99472 1.99043 2836 39 N 10 S 1.43682 1.24319 2837 40 N 10 X 1.09511 1.10429 2838 41 N 10 Y 1.50894 1.51099 2839 42 N 10 Z 1.28597 1.29799 2840 43 H 11 S 0.78370 0.85159 2841 44 C 12 S 1.99279 1.98609 2842 45 C 12 S 1.08857 1.01365 2843 46 C 12 X 0.96645 1.01277 2844 47 C 12 Y 0.94948 0.97440 2845 48 C 12 Z 0.89701 0.94137 2846 49 C 13 S 1.99264 1.98635 2847 50 C 13 S 1.11176 1.02080 2848 51 C 13 X 0.92973 0.98834 2849 52 C 13 Y 1.01300 1.02839 2850 53 C 13 Z 0.97654 1.00754 2851 54 C 14 S 1.99274 1.98670 2852 55 C 14 S 1.13155 1.01786 2853 56 C 14 X 0.97792 1.01047 2854 57 C 14 Y 0.98880 1.00687 2855 58 C 14 Z 0.97388 1.01056 2856 59 H 15 S 0.94476 0.97461 2857 60 C 16 S 1.99271 1.98662 2858 61 C 16 S 1.12630 1.01540 2859 62 C 16 X 0.94984 1.00163 2860 63 C 16 Y 1.01461 1.02719 2861 64 C 16 Z 0.99171 1.01838 2862 65 H 17 S 0.94300 0.97363 2863 66 C 18 S 1.99275 1.98669 2864 67 C 18 S 1.13136 1.01831 2865 68 C 18 X 0.96272 1.00924 2866 69 C 18 Y 0.99120 1.00558 2867 70 C 18 Z 0.98132 1.00843 2868 71 H 19 S 0.93924 0.97078 2869 72 C 20 S 1.99266 1.98657 2870 73 C 20 S 1.12228 1.01205 2871 74 C 20 X 0.97256 1.00622 2872 75 C 20 Y 1.01681 1.03619 2873 76 C 20 Z 0.97830 1.01809 2874 77 H 21 S 0.93842 0.96931 2875 78 H 22 S 0.92269 0.95780 2876 79 H 23 S 0.83674 0.89248 2877 80 H 24 S 0.93400 0.97193 2878 81 H 25 S 0.83889 0.89422 2879 82 O 26 S 1.99765 1.99591 2880 83 O 26 S 1.82812 1.69483 2881 84 O 26 X 1.30397 1.32054 2882 85 O 26 Y 1.68529 1.69176 2883 86 O 26 Z 1.49722 1.51598 2884 87 H 27 S 0.76598 0.82912 2885 2886 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- 2887 (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 2888 2889 1 2 3 4 5 2890 2891 1 6.4824137 2892 2 0.3167840 4.7801280 2893 3 -0.0243801 0.3362838 4.7592805 2894 4 0.0001120 -0.0224582 0.4385541 7.8623135 2895 5 -0.0196672 0.3502216 -0.0191489 -0.0002055 4.7186769 2896 6 -0.0007702 -0.0229940 -0.0025033 0.0000203 0.3828171 2897 7 -0.0022561 -0.0228331 0.0010797 -0.0000054 0.3817529 2898 8 0.0003875 -0.0210671 -0.0011929 -0.0000483 0.3805309 2899 9 -0.0000007 -0.0002713 -0.0000457 -0.0000339 -0.0232251 2900 10 0.0000000 0.0000004 -0.0000002 -0.0000001 0.0005923 2901 11 -0.0000000 0.0000002 0.0000000 -0.0000001 -0.0000187 2902 12 0.0000000 -0.0000006 0.0000000 0.0000003 0.0008347 2903 13 -0.0000004 -0.0004258 0.0000047 -0.0000012 -0.0196044 2904 14 0.0000000 -0.0000224 0.0000008 0.0000000 -0.0009104 2905 15 0.0000014 -0.0000701 0.0000001 0.0000000 0.0001213 2906 16 -0.0000000 0.0000004 -0.0000000 0.0000000 -0.0000005 2907 17 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 2908 18 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000002 2909 19 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 2910 20 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000043 2911 21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000001 2912 22 -0.0000003 0.0000238 -0.0000075 -0.0000121 -0.0014853 2913 23 0.3337392 -0.0298148 0.0017191 -0.0000075 -0.0046302 2914 24 -0.0183504 0.3788703 -0.0233820 -0.0004219 -0.0223939 2915 25 0.3320990 -0.0298539 0.0001976 -0.0000013 0.0017005 2916 26 -0.0069230 -0.0224951 0.2802872 -0.0185997 0.0000043 2917 27 0.0121612 -0.0092347 -0.0456652 0.0015628 0.0000417 2918 2919 6 7 8 9 10 2920 2921 6 0.6205599 2922 7 -0.0227060 0.6290731 2923 8 -0.0208013 -0.0223058 4.8383280 2924 9 -0.0036164 0.0010057 0.5744126 4.7521357 2925 10 0.0000100 -0.0000109 -0.0485122 0.4031050 6.3003199 2926 11 -0.0000009 0.0000005 0.0019138 -0.0264106 0.3542287 2927 12 -0.0000210 0.0000147 -0.0490116 -0.0612090 0.4012468 2928 13 0.0010153 -0.0025017 0.4444122 -0.0543953 -0.0503844 2929 14 0.0000015 0.0000415 -0.0187916 0.0009200 0.0008104 2930 15 -0.0000074 0.0000122 -0.0019274 -0.0000000 -0.0000137 2931 16 0.0000001 -0.0000022 0.0006999 -0.0000116 0.0000284 2932 17 -0.0000000 0.0000004 -0.0000134 0.0000002 0.0000003 2933 18 0.0000000 -0.0000001 0.0000406 -0.0000125 0.0005016 2934 19 -0.0000000 -0.0000000 0.0000005 0.0000003 -0.0000082 2935 20 0.0000001 -0.0000004 0.0010448 0.0011378 -0.0192642 2936 21 -0.0000000 0.0000000 -0.0000247 -0.0000015 -0.0014775 2937 22 0.0003113 0.0000039 -0.0205103 0.3931181 -0.0196137 2938 23 0.0000218 0.0006468 0.0000222 -0.0000002 0.0000000 2939 24 0.0017762 -0.0018264 -0.0019120 0.0000076 -0.0000005 2940 25 0.0000052 0.0000588 -0.0000255 0.0000000 -0.0000000 2941 26 0.0001192 -0.0000088 0.0000061 0.0000001 0.0000000 2942 27 0.0001228 -0.0000209 0.0000016 0.0000001 0.0000000 2943 2944 11 12 13 14 15 2945 2946 11 0.4803907 2947 12 -0.0262069 4.7337316 2948 13 0.0020933 0.5048120 4.8035128 2949 14 -0.0000287 -0.0296590 0.4855654 4.7659747 2950 15 0.0000007 0.0014152 -0.0252457 0.3930019 0.6058978 2951 16 -0.0000004 -0.0127277 -0.0319657 0.5324874 -0.0257271 2952 17 -0.0000000 0.0000566 0.0014720 -0.0265746 -0.0040435 2953 18 -0.0000111 -0.0332773 -0.0114357 -0.0303450 0.0014207 2954 19 -0.0000001 0.0015233 0.0000439 0.0013797 -0.0000321 2955 20 -0.0010585 0.4861397 -0.0263307 -0.0089202 0.0000071 2956 21 0.0005037 -0.0250874 0.0012228 0.0000115 0.0000021 2957 22 -0.0016959 0.0017269 0.0016131 -0.0000145 -0.0000003 2958 23 -0.0000000 0.0000000 0.0000002 -0.0000001 -0.0000001 2959 24 0.0000000 -0.0000066 0.0001840 -0.0000357 -0.0000549 2960 25 0.0000000 -0.0000000 0.0000001 0.0000001 -0.0000003 2961 26 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 2962 27 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 2963 2964 16 17 18 19 20 2965 2966 16 4.7831582 2967 17 0.3956319 0.6047588 2968 18 0.4879085 -0.0259293 4.7674914 2969 19 -0.0254545 -0.0037001 0.3949296 0.6011925 2970 20 -0.0302088 0.0013756 0.5321426 -0.0266949 4.7793388 2971 21 0.0013594 -0.0000305 -0.0240662 -0.0039376 0.3939130 2972 22 0.0000002 -0.0000000 0.0000003 -0.0000000 -0.0000164 2973 23 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 2974 24 0.0000005 0.0000000 0.0000000 -0.0000000 0.0000001 2975 25 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 2976 26 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 2977 27 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 2978 2979 21 22 23 24 25 2980 2981 21 0.5960291 2982 22 -0.0000004 0.5692447 2983 23 0.0000000 -0.0000000 0.5702207 2984 24 -0.0000000 0.0000009 -0.0000179 0.6256425 2985 25 -0.0000000 0.0000000 -0.0349140 -0.0047990 0.5753312 2986 26 0.0000000 -0.0000008 0.0001010 0.0003877 0.0001760 2987 27 0.0000000 -0.0000000 -0.0003490 0.0003345 -0.0010853 2988 2989 26 27 2990 2991 26 7.8193034 2992 27 0.2598808 0.5482247 2993 2994 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS 2995 ATOM MULL.POP. CHARGE LOW.POP. CHARGE 2996 1 N 7.405350 -0.405350 7.264840 -0.264840 2997 2 C 5.980772 0.019228 5.967245 0.032755 2998 3 C 5.701082 0.298918 5.787979 0.212021 2999 4 O 8.260768 -0.260768 8.204165 -0.204165 3000 5 C 6.106000 -0.106000 6.038159 -0.038159 3001 6 H 0.933361 0.066639 0.967065 0.032935 3002 7 H 0.939213 0.060787 0.971279 0.028721 3003 8 C 6.035657 -0.035657 6.052782 -0.052782 3004 9 C 5.956609 0.043391 5.966359 0.033641 3005 10 N 7.321558 -0.321558 7.146889 -0.146889 3006 11 H 0.783700 0.216300 0.851590 0.148410 3007 12 C 5.894295 0.105705 5.928283 0.071717 3008 13 C 6.023661 -0.023661 6.031416 -0.031416 3009 14 C 6.064893 -0.064893 6.032463 -0.032463 3010 15 H 0.944758 0.055242 0.974610 0.025390 3011 16 C 6.075176 -0.075176 6.049217 -0.049217 3012 17 H 0.943004 0.056996 0.973631 0.026369 3013 18 C 6.059358 -0.059358 6.028246 -0.028246 3014 19 H 0.939242 0.060758 0.970779 0.029221 3015 20 C 6.082601 -0.082601 6.059119 -0.059119 3016 21 H 0.938416 0.061584 0.969312 0.030688 3017 22 H 0.922686 0.077314 0.957802 0.042198 3018 23 H 0.836737 0.163263 0.892485 0.107515 3019 24 H 0.934003 0.065997 0.971935 0.028065 3020 25 H 0.838889 0.161111 0.894221 0.105779 3021 26 O 8.312238 -0.312238 8.219012 -0.219012 3022 27 H 0.765975 0.234025 0.829118 0.170882 3023 3024 ------------------------------- 3025 BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 3026 ------------------------------- 3027 3028 BOND BOND BOND 3029 ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 3030 1 2 1.491 0.968 1 23 1.031 0.944 1 25 1.032 0.949 3031 2 3 1.567 0.908 2 5 1.559 0.966 2 24 1.094 0.960 3032 3 4 1.216 1.927 3 26 1.385 1.030 4 26 2.272 0.144 3033 5 6 1.089 0.973 5 7 1.090 0.969 5 8 1.517 1.000 3034 8 9 1.345 1.685 8 10 2.249 0.077 8 13 1.456 1.137 3035 9 10 1.399 1.104 9 12 2.267 0.060 9 22 1.082 0.970 3036 10 11 1.019 0.914 10 12 1.396 1.092 12 13 1.400 1.339 3037 12 16 2.749 0.086 12 20 1.403 1.305 13 14 1.405 1.308 3038 13 18 2.782 0.089 14 15 1.083 0.971 14 16 1.371 1.538 3039 14 20 2.828 0.109 16 17 1.082 0.972 16 18 1.410 1.329 3040 18 19 1.083 0.972 18 20 1.370 1.535 20 21 1.082 0.971 3041 26 27 0.991 0.883 3042 3043 TOTAL BONDED FREE 3044 ATOM VALENCE VALENCE VALENCE 3045 1 N 2.964 2.964 -0.000 3046 2 C 3.936 3.936 -0.000 3047 3 C 3.909 3.909 0.000 3048 4 O 2.157 2.157 0.000 3049 5 C 3.963 3.963 -0.000 3050 6 H 0.996 0.996 0.000 3051 7 H 0.996 0.996 -0.000 3052 8 C 3.964 3.964 -0.000 3053 9 C 3.929 3.929 0.000 3054 10 N 3.305 3.305 0.000 3055 11 H 0.953 0.953 0.000 3056 12 C 3.940 3.940 0.000 3057 13 C 3.977 3.977 0.000 3058 14 C 3.980 3.980 -0.000 3059 15 H 0.997 0.997 0.000 3060 16 C 3.978 3.978 -0.000 3061 17 H 0.997 0.997 0.000 3062 18 C 3.979 3.979 -0.000 3063 19 H 0.996 0.996 0.000 3064 20 C 3.976 3.976 -0.000 3065 21 H 0.996 0.996 -0.000 3066 22 H 0.994 0.994 -0.000 3067 23 H 0.973 0.973 -0.000 3068 24 H 0.996 0.996 0.000 3069 25 H 0.974 0.974 0.000 3070 26 O 2.125 2.125 -0.000 3071 27 H 0.945 0.945 -0.000 3072 3073 --------------------- 3074 ELECTROSTATIC MOMENTS 3075 --------------------- 3076 3077 POINT 1 X Y Z (BOHR) CHARGE 3078 6.317789 0.497269 -2.037318 0.00 (A.U.) 3079 DX DY DZ /D/ (DEBYE) 3080 -1.207507 0.954752 -2.231578 2.711008 3081 ...... END OF PROPERTY EVALUATION ...... 3082 CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 3.5 ( 0.1 MIN) 3083 TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 67.18% 3084 3085 --------------------- 3086 ELECTROSTATIC MOMENTS 3087 --------------------- 3088 3089 POINT 1 X Y Z (BOHR) CHARGE 3090 6.317789 0.497269 -2.037318 0.00 (A.U.) 3091 DX DY DZ /D/ (DEBYE) 3092 -1.207507 0.954752 -2.231578 2.711008 3093 3094 ------------------------------------------ 3095 TIME-DEPENDENT HARTREE-FOCK NLO PROPERTIES 3096 ------------------------------------------ 3097 3098 ...................................................................... 3099 ALPHA AT 0.00000 A.U. 3100 ...................................................................... 3101 3102 ALPHA XX = 95.1154 UA CONV. TO 4.11E-06 IN 16 ITER. 3103 ALPHA YX = -2.2776 3104 ALPHA ZX = -3.7757 3105 ALPHA YY = 49.9963 UA CONV. TO 4.78E-06 IN 16 ITER. 3106 ALPHA XY = -2.2776 3107 ALPHA ZY = 30.4190 3108 ALPHA ZZ = 77.2608 UA CONV. TO 2.93E-06 IN 16 ITER. 3109 ALPHA XZ = -3.7757 3110 ALPHA YZ = 30.4190 3111 3112 ISOTROPIC AVERAGE ALPHA = 74.1242 A.U. 3113 3114 ....DONE WITH POLARIZABILITY.... 3115 CPU 0: STEP CPU TIME= 26.21 TOTAL CPU TIME= 29.7 ( 0.5 MIN) 3116 TOTAL WALL CLOCK TIME= 44.8 SECONDS, CPU UTILIZATION IS 66.35% 3117 3118 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 3119 3120 580000 WORDS OF DYNAMIC MEMORY USED 3121 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 21:05:09 2017 3122 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. 3123 3124 ---------------------------------------- 3125 CPU timing information for all processes 3126 ======================================== 3127 0: 29.564 + 0.200 = 29.764 3128 1: 30.652 + 0.144 = 30.796 3129 2: 29.852 + 0.144 = 29.996 3130 3: 30.640 + 0.124 = 30.764 3131 ---------------------------------------- 3132 ddikick.x: exited gracefully. 3133----- accounting info ----- 3134Files used on the master node firzens were: 3135-rw-rw-r-- 1 sagar sagar 1893 Aug 14 21:04 /scr/sagar/Trp_polar_tdhf.F05 3136-rw-rw-r-- 1 sagar sagar 2028640 Aug 14 21:05 /scr/sagar/Trp_polar_tdhf.F10 3137-rw-rw-r-- 1 sagar sagar 2097152 Aug 14 21:05 /scr/sagar/Trp_polar_tdhf.F20 3138Mon Aug 14 21:05:12 IST 2017 31390.112u 0.004s 0:48.01 0.2% 0+0k 0+16io 0pf+0w 3140