/usr/share/psi/efpfrag/ethyne.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 | $ETHYNE
Acetylene (ethyne) Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 0.0000000000 0.0000000000 1.1408753858 12.0000000 6.0
A02C2 0.0000000000 0.0000000000 -1.1405152101 12.0000000 6.0
A03H3 0.0000000000 0.0000000000 -3.1547552432 1.0078250 1.0
A04H4 0.0000000000 0.0000000000 3.1504666929 1.0078250 1.0
A05D5 3.7794519770 0.0000000000 1.1408753858 0.0000000 0.0
BO21 0.0000000000 0.0000000000 0.0001800878 0.0000000 0.0
BO32 0.0000000000 0.0000000000 -2.1476352267 0.0000000 0.0
BO41 0.0000000000 0.0000000000 2.1456710394 0.0000000 0.0
STOP
MONOPOLES
A01C1 -5.6758383755 6.00000
A02C2 -5.6772846571 6.00000
A03H3 -0.5516485066 1.00000
A04H4 -0.5533234539 1.00000
A05D5 0.0000000000 0.00000
BO21 -0.7461792719 0.00000
BO32 -0.3977465878 0.00000
BO41 -0.3979791472 0.00000
STOP
DIPOLES
A01C1 0.0000000000 0.0000000000 0.1806500338
A02C2 0.0000000000 0.0000000000 -0.1800551480
A03H3 0.0000000000 0.0000000000 -0.0070743193
A04H4 0.0000000000 0.0000000000 0.0078361971
A05D5 0.0000000000 0.0000000000 0.0000000000
BO21 0.0000000000 0.0000000000 0.0021056198
BO32 0.0000000000 0.0000000000 0.1894903286
BO41 0.0000000000 0.0000000000 -0.1886493033
STOP
QUADRUPOLES
A01C1 -4.9306673906 -4.9306673906 -5.0007054132 0.0000000000 >
0.0000000000 0.0000000000
A02C2 -4.9326778276 -4.9326778276 -5.0080036206 0.0000000000 >
0.0000000000 0.0000000000
A03H3 -0.2175647264 -0.2175647264 -0.1927874853 0.0000000000 >
0.0000000000 0.0000000000
A04H4 -0.2201408856 -0.2201408856 -0.1959821877 0.0000000000 >
0.0000000000 0.0000000000
A05D5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000
BO21 0.5020830967 0.5020830967 0.7747444787 0.0000000000 >
0.0000000000 0.0000000000
BO32 -0.3500685060 -0.3500685060 -0.3570101901 0.0000000000 >
0.0000000000 0.0000000000
BO41 -0.3481454937 -0.3481454937 -0.3550918542 0.0000000000 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01C1 0.0000000000 0.0000000000 3.3506201683 0.0000000000 >
1.2993916378 0.0000000000 1.2993916378 0.0000000000 >
0.0000000000 0.0000000000
A02C2 0.0000000000 0.0000000000 -3.3503204805 0.0000000000 >
-1.2994553018 0.0000000000 -1.2994553018 0.0000000000 >
0.0000000000 0.0000000000
A03H3 0.0000000000 0.0000000000 0.2000129957 0.0000000000 >
0.0593593950 0.0000000000 0.0593593950 0.0000000000 >
0.0000000000 0.0000000000
A04H4 0.0000000000 0.0000000000 -0.1942945557 0.0000000000 >
-0.0576006153 0.0000000000 -0.0576006153 0.0000000000 >
0.0000000000 0.0000000000
A05D5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000
BO21 0.0000000000 0.0000000000 0.0141238756 0.0000000000 >
0.0046970975 0.0000000000 0.0046970975 0.0000000000 >
0.0000000000 0.0000000000
BO32 0.0000000000 0.0000000000 0.6238556838 0.0000000000 >
0.2066384711 0.0000000000 0.2066384711 0.0000000000 >
0.0000000000 0.0000000000
BO41 0.0000000000 0.0000000000 -0.6175025934 0.0000000000 >
-0.2045186983 0.0000000000 -0.2045186983 0.0000000000 >
0.0000000000 0.0000000000
STOP
POLARIZABLE POINTS
CT1 -0.1064781480 -0.6630936682 0.0002106588
2.5327480364 7.2858505750 7.5386125420 0.7834442318 >
-0.0000849228 -0.0005293728 0.7834442318 0.0000396959 >
0.0002473534
CT2 -0.0000000001 0.0000000000 2.4466899383
1.9041977153 1.9041977153 4.3905697362 -0.0000000002 >
-0.0000000113 0.0000000133 0.0000000002 -0.0000000007 >
-0.0000000002
CT3 -0.0000000001 0.0000000000 -2.4482214833
1.9120553112 1.9120553112 4.4158968902 0.0000000002 >
-0.0000000105 0.0000000130 -0.0000000002 0.0000000004 >
-0.0000000004
CT4 0.6274950356 0.2393340526 0.0002106588
6.7760575562 3.0425410657 7.5386125498 1.6664316571 >
0.0005009419 0.0001909531 1.6664316572 -0.0002340618 >
-0.0000892987
CT5 -0.5210168874 0.4237596156 0.0002106588
5.4190923292 4.3995062810 7.5386125417 -2.4498758889 >
-0.0004158112 0.0003381637 -2.4498758889 0.0001943661 >
-0.0001580543
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.002792I A.U.
2.5327195097 7.2856644666 7.5382853986 0.7834182578 >
-0.0000847045 -0.0005274968 0.7834182579 0.0000393572 >
0.0002450980
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.9039727720 1.9039727720 4.3904277817 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000007 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.9117968674 1.9117968674 4.4157391094 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000004 >
-0.0000000004
CT 4 0.6274950356 0.2393340526 0.0002106588
6.7758883492 3.0424956376 7.5382854064 1.6663764092 >
0.0004991781 0.0001903921 1.6663764092 -0.0002319392 >
-0.0000884644
CT 5 -0.5210168874 0.4237596156 0.0002106588
5.4189681102 4.3994158648 7.5382853983 -2.4497946670 >
-0.0004144734 0.0003371046 -2.4497946670 0.0001925822 >
-0.0001566332
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.015107I A.U.
2.5314786426 7.2755356394 7.5279028171 0.7819532734 >
-0.0000845980 -0.0005268336 0.7819532735 0.0000392940 >
0.0002447042
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.9036298993 1.9036298993 4.3880849684 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000007 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.9114481935 1.9114481935 4.4133697011 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000004 >
-0.0000000004
CT 4 0.6274950356 0.2393340526 0.0002106588
6.7667127983 3.0403014942 7.5279028249 1.6632603017 >
0.0004985505 0.0001901527 1.6632603017 -0.0002315665 >
-0.0000883222
CT 5 -0.5210168874 0.4237596156 0.0002106588
5.4123299867 4.3946842940 7.5279028168 -2.4452135752 >
-0.0004139522 0.0003366808 -2.4452135752 0.0001922727 >
-0.0001563816
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.039002I A.U.
2.5242224752 7.2168992985 7.4676437655 0.7734843839 >
-0.0000839725 -0.0005229378 0.7734843839 0.0000389249 >
0.0002424054
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.9015991045 1.9015991045 4.3743945424 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000007 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.9093834818 1.9093834818 4.3995242900 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000004 >
-0.0000000004
CT 4 0.6274950356 0.2393340526 0.0002106588
6.7135872271 3.0275345569 7.4676437733 1.6452464788 >
0.0004948638 0.0001887466 1.6452464788 -0.0002293912 >
-0.0000874925
CT 5 -0.5210168874 0.4237596156 0.0002106588
5.3738729627 4.3672488097 7.4676437652 -2.4187308626 >
-0.0004108912 0.0003341911 -2.4187308627 0.0001904665 >
-0.0001549125
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.077996I A.U.
2.4989239456 7.0200016690 7.2634100025 0.7452000530 >
-0.0000817692 -0.0005092171 0.7452000530 0.0000376465 >
0.0002344444
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.8941864264 1.8941864264 4.3267866509 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000007 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.9018527546 1.9018527546 4.3513829332 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000004 >
-0.0000000004
CT 4 0.6274950356 0.2393340526 0.0002106588
6.5350944234 2.9838312015 7.2634100100 1.5850840543 >
0.0004818797 0.0001837943 1.5850840543 -0.0002218576 >
-0.0000846191
CT 5 -0.5210168874 0.4237596156 0.0002106588
5.2443700575 4.2745555560 7.2634100022 -2.3302841073 >
-0.0004001103 0.0003254227 -2.3302841073 0.0001842113 >
-0.0001498249
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.138651I A.U.
2.4286760082 6.5263903264 6.7393108642 0.6754179233 >
-0.0000754942 -0.0004701394 0.6754179233 0.0000341735 >
0.0002128160
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.8711566701 1.8711566701 4.1955143371 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000006 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.8784973306 1.8784973306 4.2186816977 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000003 >
-0.0000000004
CT 4 0.6274950356 0.2393340526 0.0002106588
6.0868908343 2.8681755098 6.7393108710 1.4366533872 >
0.0004448999 0.0001696898 1.4366533872 -0.0002013904 >
-0.0000768127
CT 5 -0.5210168874 0.4237596156 0.0002106588
4.9170326635 4.0380336699 6.7393108640 -2.1120713104 >
-0.0003694055 0.0003004495 -2.1120713105 0.0001672171 >
-0.0001360030
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.233223I A.U.
2.2585294953 5.5633847007 5.6754783822 0.5447325671 >
-0.0000599139 -0.0003731130 0.5447325671 0.0000262963 >
0.0001637610
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.8033702569 1.8033702569 3.8821474736 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000005 >
-0.0000000002
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.8099405047 1.8099405047 3.9021274691 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000002 >
-0.0000000003
CT 4 0.6274950356 0.2393340526 0.0002106588
5.2089231472 2.6129910570 5.6754783876 1.1586779986 >
0.0003530824 0.0001346696 1.1586779986 -0.0001549690 >
-0.0000591070
CT 5 -0.5210168874 0.4237596156 0.0002106588
4.2654186551 3.5564955399 5.6754783821 -1.7034105657 >
-0.0002931684 0.0002384434 -1.7034105657 0.0001286727 >
-0.0001046537
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.385897I A.U.
1.9032319169 4.1358508104 4.0512115548 0.3679980349 >
-0.0000304532 -0.0001896471 0.3679980349 0.0000126075 >
0.0000785139
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.6222684586 1.6222684586 3.2417665234 -0.0000000001 >
-0.0000000004 0.0000000000 0.0000000001 -0.0000000003 >
-0.0000000001
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.6273387627 1.6273387627 3.2560590631 0.0000000001 >
0.0000000001 -0.0000000001 -0.0000000001 0.0000000001 >
-0.0000000002
CT 4 0.6274950356 0.2393340526 0.0002106588
3.8963917385 2.1426909951 4.0512115583 0.7827533221 >
0.0001794660 0.0000684503 0.7827533221 -0.0000742986 >
-0.0000283383
CT 5 -0.5210168874 0.4237596156 0.0002106588
3.2590004383 2.7800822883 4.0512115549 -1.1507513569 >
-0.0001490126 0.0001211968 -1.1507513569 0.0000616911 >
-0.0000501753
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 0.649114I A.U.
1.3249767619 2.5392712469 2.3059841664 0.2001496922 >
-0.0000015042 -0.0000093669 0.2001496922 -0.0000012899 >
-0.0000080330
CT 2 -0.0000000001 0.0000000000 2.4466899383
1.2414683191 1.2414683191 2.2192505219 0.0000000000 >
-0.0000000003 0.0000000000 0.0000000000 -0.0000000002 >
-0.0000000001
CT 3 -0.0000000001 0.0000000000 -2.4482214833
1.2444331862 1.2444331862 2.2264120039 0.0000000000 >
0.0000000000 -0.0000000001 0.0000000000 0.0000000000 >
-0.0000000001
CT 4 0.6274950356 0.2393340526 0.0002106588
2.4090323464 1.4552156662 2.3059841680 0.4257300899 >
0.0000088642 0.0000033808 0.4257300899 0.0000076018 >
0.0000028994
CT 5 -0.5210168874 0.4237596156 0.0002106588
2.0623629066 1.8018851018 2.3059841666 -0.6258797820 >
-0.0000073599 0.0000059861 -0.6258797820 -0.0000063119 >
0.0000051336
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 1.153904I A.U.
0.6872023294 1.1994052284 1.0055456900 0.0844253629 >
0.0000054186 0.0000337443 0.0844253629 -0.0000052297 >
-0.0000325679
CT 2 -0.0000000001 0.0000000000 2.4466899383
0.7066569012 0.7066569012 1.1020845420 0.0000000000 >
-0.0000000002 0.0000000000 0.0000000000 -0.0000000001 >
0.0000000000
CT 3 -0.0000000001 0.0000000000 -2.4482214833
0.7077757032 0.7077757032 1.1040663394 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 4 0.6274950356 0.2393340526 0.0002106588
1.1444690138 0.7421385456 1.0055456905 0.1795776798 >
-0.0000319327 -0.0000121795 0.1795776798 0.0000308195 >
0.0000117549
CT 5 -0.5210168874 0.4237596156 0.0002106588
0.9982399942 0.8883675634 1.0055456901 -0.2640030427 >
0.0000265141 -0.0000215648 -0.2640030427 -0.0000255898 >
0.0000208130
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 2.307592I A.U.
0.2417904429 0.3952034427 0.3115844275 0.0252867530 >
0.0000022315 0.0000138967 0.0252867530 -0.0000023313 >
-0.0000145183
CT 2 -0.0000000001 0.0000000000 2.4466899383
0.2597415021 0.2597415021 0.3511188353 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 3 -0.0000000001 0.0000000000 -2.4482214833
0.2599629202 0.2599629202 0.3513358397 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 4 0.6274950356 0.2393340526 0.0002106588
0.3787491636 0.2582447226 0.3115844275 0.0537864011 >
-0.0000131506 -0.0000050158 0.0537864011 0.0000137389 >
0.0000052402
CT 5 -0.5210168874 0.4237596156 0.0002106588
0.3349512222 0.3020426634 0.3115844275 -0.0790731541 >
0.0000109191 -0.0000088808 -0.0790731540 -0.0000114076 >
0.0000092781
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W= 5.957643I A.U.
0.0447803699 0.0702379207 0.0530637218 0.0041961164 >
0.0000003843 0.0000023932 0.0041961164 -0.0000004056 >
-0.0000025259
CT 2 -0.0000000001 0.0000000000 2.4466899383
0.0481966151 0.0481966151 0.0584856050 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 3 -0.0000000001 0.0000000000 -2.4482214833
0.0482138237 0.0482138237 0.0584887551 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 4 0.6274950356 0.2393340526 0.0002106588
0.0675074764 0.0475108143 0.0530637218 0.0089253847 >
-0.0000022648 -0.0000008638 0.0089253847 0.0000023903 >
0.0000009117
CT 5 -0.5210168874 0.4237596156 0.0002106588
0.0602395896 0.0547787010 0.0530637218 -0.0131215010 >
0.0000018805 -0.0000015294 -0.0131215010 -0.0000019847 >
0.0000016142
CT 1 -0.1064781480 -0.6630936682 0.0002106588 -- FOR W=32.239080I A.U.
0.0016494149 0.0025515311 0.0019062170 0.0001486940 >
0.0000000134 0.0000000833 0.0001486940 -0.0000000144 >
-0.0000000898
CT 2 -0.0000000001 0.0000000000 2.4466899383
0.0017704319 0.0017704319 0.0020814171 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 3 -0.0000000001 0.0000000000 -2.4482214833
0.0017707357 0.0017707357 0.0020812986 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000
CT 4 0.6274950356 0.2393340526 0.0002106588
0.0024547748 0.0017461711 0.0019062170 0.0003162808 >
-0.0000000789 -0.0000000301 0.0003162808 0.0000000850 >
0.0000000324
CT 5 -0.5210168874 0.4237596156 0.0002106588
0.0021972293 0.0020037167 0.0019062170 -0.0004649748 >
0.0000000655 -0.0000000533 -0.0004649748 -0.0000000706 >
0.0000000574
STOP
PROJECTION BASIS SET
A01C1 0.0000000000 0.0000000000 1.1408753858 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02C2 0.0000000000 0.0000000000 -1.1405152101 4.0
S 6
17 4563.2400000000 0.77820176
18 682.0240000000 1.44869481
19 154.9730000000 2.38308933
20 44.4553000000 3.20008901
21 13.0290000000 3.01300444
22 1.8277300000 0.24759863
L 3
23 20.9642000000 0.80062852 2.57359222
24 4.8033100000 2.12741989 2.40824822
25 1.4593300000 -0.00286791 1.86528133
L 1
26 0.4834560000 0.41321665 0.57462733
L 1
27 0.1455850000 0.16797613 0.12818461
L 1
28 0.0438000000 0.06823633 0.02856161
D 1
29 2.5040000000 8.20388425
D 1
30 0.6260000000 0.72512777
D 1
31 0.1565000000 0.06409285
F 1
32 0.8000000000 0.89105994
A03H3 0.0000000000 0.0000000000 -3.1547552432 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
A04H4 0.0000000000 0.0000000000 3.1504666929 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 5 110
1 1-4.69859256E-02-8.18270373E-02-2.29755574E-02-1.43080500E-01-8.19444176E-02
1 2 1.89687998E-01-3.53471713E-02-2.20124841E-01-9.38823784E-02 1.15705700E-01
1 3-2.94439985E-02-1.83362777E-01-4.74538280E-02 1.90563072E-02-2.84796227E-03
1 4-1.77357118E-02 4.19919026E-03-4.95969578E-03-4.95969578E-03-9.29123996E-05
1 5 0.00000000E+00 5.86257042E-04 3.65092124E-03-1.58396981E-02-1.58396981E-02
1 6 2.72950515E-03 0.00000000E+00 3.20849065E-03 1.99809057E-02-1.60213669E-02
1 7-1.60213669E-02-7.86817969E-03 0.00000000E+00 1.77101065E-03 1.10289855E-02
1 8-9.05093124E-05-5.63647594E-04-1.02478290E-02-2.52070867E-04 1.29892769E-03
1 9-4.04769950E-05 1.29892769E-03-1.49991584E-03-9.34073999E-03 0.00000000E+00
1 10-4.69993798E-02-8.18515310E-02-2.29754306E-02-1.43079710E-01 8.19328847E-02
1 11 1.89737936E-01-3.53446679E-02-2.20109251E-01 9.37860952E-02 1.15703569E-01
1 12-2.94358108E-02-1.83311789E-01 4.74088425E-02 1.87049993E-02-2.84803141E-03
1 13-1.77361424E-02-4.28817043E-03-4.96065991E-03-4.96065991E-03-9.26782272E-05
1 14 0.00000000E+00-5.86858913E-04-3.65466940E-03-1.58430103E-02-1.58430103E-02
1 15 2.68910048E-03 0.00000000E+00-3.20974497E-03-1.99887170E-02-1.60162606E-02
1 16-1.60162606E-02-7.85730658E-03 0.00000000E+00-1.76605922E-03-1.09981504E-02
1 17-9.13283503E-05-5.68748160E-04 1.02251195E-02-2.54351910E-04-1.29029472E-03
1 18-4.08432799E-05-1.29029472E-03-1.49779482E-03-9.32753133E-03 0.00000000E+00
1 19-5.76983404E-03-1.84068444E-02-2.26273907E-03-1.17579273E-02-5.41157695E-04
1 20-3.37006463E-03 8.07261332E-04-1.93998570E-03-1.20812792E-02-6.37178074E-04
1 21-5.76096596E-03-1.83784505E-02-2.18404256E-03-1.17721609E-02-5.43100630E-04
1 22-3.38216428E-03-8.06862308E-04-1.94216674E-03-1.20948616E-02 6.17653176E-04
2 1 6.68801026E-02 1.18756150E-01 3.33354914E-11-1.33546885E-12-1.58483464E-01
2 2-3.12606549E-01 7.19884554E-11-2.05457676E-12-2.17012476E-01-1.73604231E-01
2 3-1.67024006E-11-1.71145109E-12-1.82612475E-01 1.15333588E-02 4.13214009E-12
2 4-1.65539614E-13-1.80934985E-02 7.45114896E-03 7.45114896E-03 2.06501799E-03
2 5 0.00000000E+00-8.50606853E-13 3.40765625E-14 2.58200032E-02 2.58200032E-02
2 6-2.60248598E-02 0.00000000E+00-4.65523471E-12 1.86495555E-13 2.81624767E-02
2 7 2.81624767E-02 3.71071711E-02 0.00000000E+00 3.18418461E-11 1.02941117E-13
2 8-9.26175948E-12-5.26091121E-15-6.94040515E-03-2.35275102E-15 3.80959728E-03
2 9 5.87285216E-14 3.80959728E-03 2.17624455E-12-8.71835597E-14 0.00000000E+00
2 10-1.44937003E-02-2.65920452E-02 3.33353074E-11-1.33546148E-12 3.01252005E-02
2 11 7.37791728E-02 5.12819711E-11-2.05443124E-12 4.88516024E-02-5.83109589E-02
2 12 9.96704130E-11-1.71097518E-12-3.79064627E-02-2.06561404E-02 4.13224040E-12
2 13-1.65543633E-13-1.64203311E-02-1.77844276E-03-1.77844276E-03-3.17726707E-05
2 14 0.00000000E+00 8.51480114E-13-3.41115466E-14-6.75772851E-03-6.75772851E-03
2 15 1.03995759E-02 0.00000000E+00 4.65705462E-12-1.86568463E-13-1.48808640E-02
2 16-1.48808640E-02-1.79114797E-02 0.00000000E+00 3.63287892E-11-1.02653313E-13
2 17 1.32509318E-13-5.30851830E-15 8.16758126E-03-2.37404156E-15-2.49638941E-03
2 18 5.92599684E-14-2.49638941E-03 2.17316714E-12-8.70602742E-14 0.00000000E+00
2 19-3.87907581E-03-1.85642344E-02-1.06400266E-02-1.31234380E-02 7.85171709E-13
2 20-3.14551344E-14 6.96496416E-04 2.81474679E-12-1.12762899E-13-2.75414254E-03
2 21-1.85795751E-01-2.53378212E-01-4.78766716E-02 1.31814290E-02 7.87990736E-13
2 22-3.15680687E-14 1.31279799E-02 2.81791129E-12-1.12889674E-13 1.49828508E-02
3 1 1.45004790E-02 2.65859007E-02-1.75346995E-11 1.03784116E-11 3.01641327E-02
3 2-7.35256215E-02-6.45908619E-12 1.59668594E-11 4.85124991E-02 5.81403882E-02
3 3-8.13623471E-11 1.33003057E-11-3.77220762E-02 1.81930354E-02-2.17353433E-12
3 4 1.28646824E-12-1.57516375E-02 1.76595181E-03 1.76595181E-03 2.32676434E-05
3 5 0.00000000E+00 4.47425101E-13-2.64821297E-13 6.69974778E-03 6.69974778E-03
3 6-1.01855908E-02 0.00000000E+00 2.44868573E-12-1.44932443E-12 1.48999569E-02
3 7 1.48999569E-02 1.78570093E-02 0.00000000E+00 3.54549513E-11-7.99992670E-13
3 8-9.37805866E-12 4.08844445E-14 8.10791365E-03 1.82840794E-14-2.46332582E-03
3 9-3.08916094E-14-2.46332582E-03-1.14471972E-12 6.77534988E-13 0.00000000E+00
3 10-6.68098046E-02-1.18622860E-01-1.75346027E-11 1.03783544E-11-1.58341707E-01
3 11 3.12064750E-01-2.69746723E-11 1.59657285E-11-2.17071197E-01 1.73963936E-01
3 12 3.39865868E-11 1.32966072E-11-1.82735570E-01-9.38082474E-03-2.17358709E-12
3 13 1.28649947E-12-1.72556044E-02-7.42439688E-03-7.42439688E-03-2.07649114E-03
3 14 0.00000000E+00-4.47884442E-13 2.65093172E-13-2.57104447E-02-2.57104447E-02
3 15 2.58660822E-02 0.00000000E+00-2.44964301E-12 1.44989103E-12-2.81493791E-02
3 16-2.81493791E-02-3.71029737E-02 0.00000000E+00 3.21162417E-11 7.97756035E-13
3 17-6.97008196E-14 4.12544165E-14-7.20255922E-03 1.84495359E-14 3.80343308E-03
3 18-3.11711541E-14 3.80343308E-03-1.14310098E-12 6.76576892E-13 0.00000000E+00
3 19 1.85437547E-01 2.53597322E-01 4.84645867E-02-1.28093349E-02-4.13005762E-13
3 20 2.44449230E-13 1.30307945E-02-1.48057632E-12 8.76321292E-13 1.51445177E-02
3 21 3.88607750E-03 1.86398501E-02 1.05680947E-02 1.29927577E-02-4.14488589E-13
3 22 2.45326884E-13 6.88131388E-04-1.48224087E-12 8.77306502E-13-2.75697065E-03
4 1-4.69859255E-02-8.18270372E-02 1.35399126E-01 5.16428335E-02-8.19444175E-02
4 2 1.89687997E-01 2.08307290E-01 7.94508724E-02-9.38823783E-02 1.15705699E-01
4 3 1.73518823E-01 6.61821380E-02-4.74538279E-02 1.90563072E-02 1.67835582E-02
4 4 6.40144824E-03 4.19919025E-03-4.95969577E-03-4.95969577E-03-9.29123998E-05
4 5 0.00000000E+00-3.45491907E-03-1.31774713E-03-1.58396980E-02-1.58396980E-02
4 6 2.72950515E-03 0.00000000E+00-1.89082173E-02-7.21181843E-03-1.60213669E-02
4 7-1.60213669E-02-7.86817969E-03 0.00000000E+00-1.04368869E-02-3.98075251E-03
4 8 5.33387792E-04 2.03440433E-04-1.02478289E-02 9.09813276E-05 1.29892768E-03
4 9 2.38538272E-04 1.29892768E-03 8.83927605E-03 3.37140477E-03 0.00000000E+00
4 10-4.69993797E-02-8.18515309E-02 1.35398379E-01 5.16425484E-02 8.19328846E-02
4 11 1.89737936E-01 2.08292537E-01 7.94452454E-02 9.37860951E-02 1.15703569E-01
4 12 1.73470571E-01 6.61637344E-02 4.74088425E-02 1.87049992E-02 1.67839656E-02
4 13 6.40160364E-03-4.28817043E-03-4.96065991E-03-4.96065991E-03-9.26782272E-05
4 14 0.00000000E+00 3.45846600E-03 1.31909997E-03-1.58430103E-02-1.58430103E-02
4 15 2.68910048E-03 0.00000000E+00 1.89156092E-02 7.21463780E-03-1.60162606E-02
4 16-1.60162606E-02-7.85730657E-03 0.00000000E+00 1.04077073E-02 3.96962305E-03
4 17 5.38214531E-04 2.05281409E-04 1.02251195E-02 9.18046368E-05-1.29029472E-03
4 18 2.40696855E-04-1.29029472E-03 8.82677650E-03 3.36663730E-03 0.00000000E+00
4 19-5.76983403E-03-1.84068443E-02-2.26273907E-03-1.17579273E-02 3.18914044E-03
4 20 1.21637601E-03 8.07261331E-04 1.14326875E-02 4.36056269E-03-6.37178072E-04
4 21-5.76096592E-03-1.83784504E-02-2.18404255E-03-1.17721609E-02 3.20059050E-03
4 22 1.22074320E-03-8.06862309E-04 1.14455408E-02 4.36546508E-03 6.17653173E-04
5 1 4.69859256E-02 8.18270373E-02 1.12423569E-01-9.14376663E-02 8.19444176E-02
5 2-1.89687998E-01 1.72960119E-01-1.40673969E-01 9.38823785E-02-1.15705700E-01
5 3 1.44074824E-01-1.17180639E-01 4.74538280E-02-1.90563072E-02 1.39355959E-02
5 4-1.13342636E-02-4.19919027E-03 4.95969578E-03 4.95969578E-03 9.29123994E-05
5 5 0.00000000E+00-2.86866202E-03 2.33317412E-03 1.58396981E-02 1.58396981E-02
5 6-2.72950515E-03 0.00000000E+00-1.56997266E-02 1.27690873E-02 1.60213669E-02
5 7 1.60213669E-02 7.86817969E-03 0.00000000E+00-8.66587625E-03 7.04823294E-03
5 8 4.42878479E-04-3.60207161E-04 1.02478290E-02-1.61089540E-04-1.29892769E-03
5 9 1.98061277E-04-1.29892769E-03 7.33936020E-03-5.96933522E-03 0.00000000E+00
5 10 4.69993798E-02 8.18515310E-02 1.12422948E-01-9.14371615E-02-8.19328848E-02
5 11-1.89737936E-01 1.72947869E-01-1.40664006E-01-9.37860953E-02-1.15703569E-01
5 12 1.44034760E-01-1.17148054E-01-4.74088426E-02-1.87049993E-02 1.39359342E-02
5 13-1.13345388E-02 4.28817042E-03 4.96065991E-03 4.96065991E-03 9.26782270E-05
5 14 0.00000000E+00 2.87160708E-03-2.33556943E-03 1.58430103E-02 1.58430103E-02
5 15-2.68910048E-03 0.00000000E+00 1.57058642E-02-1.27740792E-02 1.60162606E-02
5 16 1.60162606E-02 7.85730658E-03 0.00000000E+00 8.64164803E-03-7.02852736E-03
5 17 4.46886180E-04-3.63466752E-04-1.02251195E-02-1.62547273E-04 1.29029472E-03
5 18 1.99853575E-04 1.29029472E-03 7.32898167E-03-5.96089403E-03 0.00000000E+00
5 19 5.76983407E-03 1.84068444E-02 2.26273908E-03 1.17579273E-02 2.64798274E-03
5 20-2.15368863E-03-8.07261330E-04 9.49270182E-03-7.72071649E-03 6.37178076E-04
5 21 5.76096598E-03 1.83784505E-02 2.18404257E-03 1.17721609E-02 2.65748987E-03
5 22-2.16142108E-03 8.06862307E-04 9.50337405E-03-7.72939655E-03-6.17653178E-04
FOCK MATRIX ELEMENTS
-0.5990404915 0.0512985214 -0.7517597586 -0.0512923198 >
-0.0166452695 -0.7507702837 -0.1886957012 0.0512985214 >
-0.0512923197 -0.5990404911 0.1886957014 -0.0512985214 >
0.0512923197 0.1886957012 -0.5990404915
LMO CENTROIDS
CT1 -0.1064781480 -0.6630936682 0.0002106588
CT2 -0.0000000001 0.0000000000 2.4466899383
CT3 -0.0000000001 0.0000000000 -2.4482214833
CT4 0.6274950356 0.2393340526 0.0002106588
CT5 -0.5210168874 0.4237596156 0.0002106588
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 1.661243209
A02C2 1.000000000 1.661243209
A03H3 1.000000000 2.157806849
A04H4 1.000000000 2.157806849
A05D5 1.000000000 10.000000000
BO21 1.000000000 1.034029311
BO32 1.000000000 10.000000000
BO41 1.000000000 10.000000000
STOP
$END
|