Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 168.94609999999994 0 1 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8687,1.3721,-.7866;1.8554,.9834,-.5576;2.9817,1.7368,-.8618;1.98,-.269,.0401;4.2847,1.2913,-.5877;2.8508,2.7088,-1.3262;3.2459,-.755,.3318;1.1027,-.8591,.2777;4.3431,.0329,.0121;3.3621,-1.7259,.8024;6.0432,-1.765,-.2292;5.816,-1.7523,-1.2935;7.1054,-1.9525,-.0742;5.4575,-2.5373,.2672;6.0146,-.3323,1.7847;5.382,-1.0261,2.338;7.0661,-.5727,1.9414;5.8135,.6907,2.0975;5.7051,-.4388,.3371;6.618,1.4241,-.9715;6.2829,.2899,-.1647;5.6249,2.1906,-.8295;5.5607,3.2227,-2.1109;5.8792,3.2073,.4587;5.9765,4.5911,-1.5367;4.5431,3.3019,-2.5178;6.1952,2.9317,-2.9554;5.4757,4.5864,-.0892;6.9423,3.2353,.7355;5.3232,2.9603,1.3732;7.0717,4.673,-1.5281;5.5986,5.445,-2.1119;5.8632,5.4282,.4979;4.3805,4.6751,-.0903; g09 Output=Benzo_Me_5cyclo-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_5cyclo-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_5cyclo-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27252 0.49540 0.02962 -0.04182 0.01265 0.00580 0.00587 1.10443 0.88467 0.23456 0.22447 0.17806 0.75637 0.52588 0.51243 0.44413 0.45456 0.23470 0.19655 0.32866 0.23999 0.05413 -0.00744 0.01461 0.00671 0.00789 0.00913 0.01842 0.01697 1.10443 0.88468 0.23738 0.21984 0.17874 0.75598 0.52876 0.50674 0.44466 0.45607 0.17626 0.28788 0.35501 -0.19812 0.05634 0.12283 0.02234 0.00437 0.01093 0.00650 0.02049 0.01675 1.10438 0.88474 0.23187 0.22462 0.18366 0.75247 0.52170 0.51358 0.45651 0.45138 0.22756 0.22883 0.33846 0.19430 0.07529 -0.00882 0.02828 0.00647 0.00920 0.00761 0.01537 0.01979 1.10460 0.88456 0.24575 0.21623 0.15909 0.76586 0.55914 0.50115 0.40378 0.46260 0.25856 0.19423 0.27605 -0.11324 -0.09119 -0.11555 -0.08122 0.00652 0.00970 0.01019 0.02044 0.01216 0.27348 0.48554 0.05305 -0.02840 0.00424 0.01315 0.00744 1.10436 0.88468 0.23912 0.22003 0.18366 0.75170 0.53272 0.50330 0.45531 0.44058 0.16176 0.25305 0.35385 0.01796 -0.07726 0.03819 0.06307 0.00427 0.01366 0.00636 0.01703 0.01646 0.27234 0.49352 0.02599 -0.04438 0.01099 0.00752 0.00625 1.10447 0.88462 0.18918 0.23650 0.20418 0.75195 0.45859 0.53103 0.49788 0.43352 0.07762 0.23850 0.35824 0.03146 0.33510 -0.11952 -0.13563 0.00955 0.01413 0.00970 0.02581 0.02772 0.27211 0.49176 0.04990 -0.02597 0.00451 0.01299 0.00779 1.10436 0.88484 0.22868 0.18413 0.22515 0.73956 0.53850 0.45814 0.53243 0.52038 0.33519 0.16590 0.32118 0.06353 0.01646 -0.04149 -0.00866 0.01364 0.00468 0.01189 0.01572 0.01102 0.27027 0.47003 0.00286 -0.00346 0.00507 0.00320 0.01341 0.27124 0.47504 0.01951 0.00026 0.01320 0.00374 0.00474 0.27193 0.47191 0.02950 0.00495 0.00737 0.00831 0.00619 1.10438 0.88480 0.22894 0.23466 0.17325 0.74171 0.53904 0.55034 0.43829 0.51686 0.32875 0.35294 0.13646 0.09593 0.03544 -0.01442 -0.03782 0.02013 0.00987 0.01002 0.01067 0.00624 0.27162 0.47156 0.02151 0.00227 0.00767 0.00825 0.00564 0.27131 0.47575 0.02475 -0.00090 0.01302 0.00541 0.00327 0.26977 0.46447 0.01906 0.02299 0.00495 0.01362 0.00378 1.09540 0.89599 0.26690 0.26434 0.25559 0.85844 0.62074 0.61381 0.60207 0.66917 0.39974 0.39596 0.38434 -0.49861 0.02166 -0.06764 -0.06430 0.00808 0.00774 0.00783 0.00642 0.00799 0.26099 0.57952 0.26721 -0.06442 0.00553 0.00350 0.00323 0.24454 0.38072 0.08005 0.08230 0.01245 0.02445 0.01380 1.13193 0.85499 0.15192 0.16400 0.17043 0.58780 0.34873 0.38315 0.39256 0.18713 0.11121 0.16253 0.14448 0.11705 0.05864 0.13395 0.02192 0.02521 0.01260 0.02595 0.01350 0.03096 1.10436 0.88496 0.20676 0.20726 0.21936 0.72985 0.48863 0.50547 0.51718 0.51247 0.35344 0.28193 0.37978 -0.05751 0.00132 -0.01078 0.00017 0.00747 0.01097 0.00861 0.01190 0.00564 1.10439 0.88491 0.20694 0.20800 0.21660 0.73221 0.48934 0.50359 0.50998 0.50262 0.34748 0.29159 0.36686 -0.02360 0.02767 -0.05030 0.01043 0.00970 0.00872 0.00812 0.01312 0.00547 1.10438 0.88501 0.21302 0.21101 0.20779 0.73640 0.50542 0.50731 0.50473 0.47542 0.33171 0.28263 0.23384 0.10974 0.01260 0.01931 0.00793 0.01438 0.00722 0.01530 0.01705 0.00646 0.27338 0.48552 0.11410 -0.01405 0.01138 0.00542 0.00658 0.27319 0.48804 0.08077 -0.02160 0.00747 0.00613 0.00972 1.10438 0.88497 0.21268 0.21041 0.20878 0.73565 0.50588 0.50423 0.50571 0.48876 0.32730 0.28761 0.24792 0.04457 -0.01267 0.01313 -0.01329 0.01430 0.00722 0.01560 0.01727 0.00669 0.27300 0.48754 0.08384 0.01550 0.01160 0.00533 0.00577 0.27358 0.48554 0.11487 -0.00386 0.00695 0.00590 0.01019 0.27432 0.48908 0.07731 -0.00181 0.01214 0.00457 0.00457 0.27449 0.49178 0.07532 -0.01024 0.00568 0.00927 0.00683 0.27439 0.49046 0.07136 -0.02371 0.00571 0.00917 0.00686 0.27429 0.48716 0.08095 0.00350 0.01213 0.00456 0.00454 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.219962 -0.439899 -0.198886 -0.467264 0.310602 0.191502 -0.183854 0.227783 -0.164620 0.186916 -0.325245 0.238602 0.212282 0.199832 -0.366465 0.211472 0.207392 0.201356 0.248339 -0.055553 0.161680 -0.230659 -0.369235 -0.373830 -0.408667 0.117681 0.156264 -0.317093 0.117438 0.106836 0.139821 0.146874 0.165756 0.132880 0.00000 alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.350249 -0.339093 -0.335669 -0.320838 -0.296465 0.031904 0.046128 0.046501 0.050744 0.052004 1.083837 1.298047 1.211148 1.163193 1.215736 0.163327 0.629475 0.704209 0.135467 0.161504 5.462463409291D+02 0.5390 -8.9664 3.8032 9.7546 -78.4901 -104.4964 -92.5142 -53.1286 22.8109 2.9740 13.3435 -12.6629 -0.6806 -53.1286 22.8109 2.9740 -1168.4407 -461.7967 95.4406 -519.4214 -438.4081 160.3995 -435.1336 -144.0285 40.4526 26.7150 -12605.1373 -3742.7056 -734.5975 -3861.2272 1158.9464 -2510.6707 427.5945 450.3855 412.1646 -3375.2806 -2405.1516 -741.2378 300.0609 214.7658 -777.8032 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_5cyclo-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-548.8645194 RMSD=5.253e-09 Dipole=0.2120682,-3.5276555,1.4963103 Quadrupole=9.9205662,-9.4145278,-0.5060384,-39.4998124,16.9593207,2.2110791 PG=C01 [X(C12H20B1N1)] 0 0.868646 1.372057 -0.786637 0 1.85542 0.98337 -0.55762 0 2.981669 1.736794 -0.86181 0 1.980015 -0.268996 0.040151 0 4.284688 1.291282 -0.587673 0 2.850837 2.708802 -1.326231 0 3.245884 -0.755023 0.33179 0 1.102741 -0.859125 0.277735 0 4.343095 0.032922 0.012136 0 3.362084 -1.72594 0.802346 0 6.043196 -1.765006 -0.229213 0 5.816025 -1.752282 -1.293482 0 7.10537 -1.952523 -0.074252 0 5.457531 -2.537334 0.267184 0 6.014559 -0.332344 1.784725 0 5.382044 -1.02614 2.338011 0 7.066123 -0.572751 1.94143 0 5.813458 0.69068 2.097524 0 5.70507 -0.438815 0.337132 0 6.618034 1.424098 -0.971514 0 6.282949 0.289914 -0.164721 0 5.624916 2.190573 -0.829464 0 5.560675 3.22267 -2.110851 0 5.879217 3.207294 0.458663 0 5.976519 4.591141 -1.5367 0 4.543109 3.301876 -2.517811 0 6.195157 2.931675 -2.955395 0 5.475751 4.586423 -0.089172 0 6.942297 3.235342 0.735544 0 5.323171 2.960303 1.373151 0 7.071733 4.672953 -1.528079 0 5.59862 5.44497 -2.111917 0 5.86324 5.428227 0.497847 0 4.380486 4.675076 -0.090307 Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8686,1.3721,-.7866;1.8554,.9834,-.5576;2.9817,1.7368,-.8618;1.98,-.269,.0402;4.2847,1.2913,-.5877;2.8508,2.7088,-1.3262;3.2459,-.755,.3318;1.1027,-.8591,.2777;4.3431,.0329,.0121;3.3621,-1.7259,.8023;6.0432,-1.765,-.2292;5.816,-1.7523,-1.2935;7.1054,-1.9525,-.0743;5.4575,-2.5373,.2672;6.0146,-.3323,1.7847;5.382,-1.0261,2.338;7.0661,-.5728,1.9414;5.8135,.6907,2.0975;5.7051,-.4388,.3371;6.618,1.4241,-.9715;6.2829,.2899,-.1647;5.6249,2.1906,-.8295;5.5607,3.2227,-2.1109;5.8792,3.2073,.4587;5.9765,4.5911,-1.5367;4.5431,3.3019,-2.5178;6.1952,2.9317,-2.9554;5.4758,4.5864,-.0892;6.9423,3.2353,.7355;5.3232,2.9603,1.3732;7.0717,4.673,-1.5281;5.5986,5.445,-2.1119;5.8632,5.4282,.4978;4.3805,4.6751,-.0903; NProcShared=3 Mem=12GB OldChk=Benzo_Me_5cyclo-H2_ESP.chk Chk=Benzo_Me_5cyclo-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_5cyclo-H2 NBO Structure from the checkpoint file: "Benzo_Me_5cyclo-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.868646,1.372057,-0.786637 C,0,1.85542,0.98337,-0.55762 C,0,2.981669,1.736794,-0.86181 C,0,1.980015,-0.268996,0.040151 C,0,4.284688,1.291282,-0.587673 H,0,2.850837,2.708802,-1.326231 C,0,3.245884,-0.755023,0.33179 H,0,1.102741,-0.859125,0.277735 C,0,4.343095,0.032922,0.012136 H,0,3.362084,-1.72594,0.802346 C,0,6.043196,-1.765006,-0.229213 H,0,5.816025,-1.752282,-1.293482 H,0,7.10537,-1.952523,-0.074252 H,0,5.457531,-2.537334,0.267184 C,0,6.014559,-0.332344,1.784725 H,0,5.382044,-1.02614,2.338011 H,0,7.066123,-0.572751,1.94143 H,0,5.813458,0.69068,2.097524 N,0,5.70507,-0.438815,0.337132 H,0,6.618034,1.424098,-0.971514 H,0,6.282949,0.289914,-0.164721 B,0,5.624916,2.190573,-0.829464 C,0,5.560675,3.22267,-2.110851 C,0,5.879217,3.207294,0.458663 C,0,5.976519,4.591141,-1.5367 H,0,4.543109,3.301876,-2.517811 H,0,6.195157,2.931675,-2.955395 C,0,5.475751,4.586423,-0.089172 H,0,6.942297,3.235342,0.735544 H,0,5.323171,2.960303,1.373151 H,0,7.071733,4.672953,-1.528079 H,0,5.59862,5.44497,-2.111917 H,0,5.86324,5.428227,0.497847 H,0,4.380486,4.675076,-0.090307 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27252 0.49540 0.02962 -0.04182 0.01265 0.00580 0.00587 1.10443 0.88467 0.23456 0.22447 0.17806 0.75637 0.52588 0.51243 0.44413 0.45456 0.23470 0.19655 0.32866 0.23999 0.05413 -0.00744 0.01461 0.00671 0.00789 0.00913 0.01842 0.01697 1.10443 0.88468 0.23738 0.21984 0.17874 0.75598 0.52876 0.50674 0.44466 0.45607 0.17626 0.28788 0.35501 -0.19812 0.05634 0.12283 0.02234 0.00437 0.01093 0.00650 0.02049 0.01675 1.10438 0.88474 0.23187 0.22462 0.18366 0.75247 0.52170 0.51358 0.45651 0.45138 0.22756 0.22883 0.33846 0.19430 0.07529 -0.00882 0.02828 0.00647 0.00920 0.00761 0.01537 0.01979 1.10460 0.88456 0.24575 0.21623 0.15909 0.76586 0.55914 0.50115 0.40378 0.46260 0.25856 0.19423 0.27605 -0.11324 -0.09119 -0.11555 -0.08122 0.00652 0.00970 0.01019 0.02044 0.01216 0.27348 0.48554 0.05305 -0.02840 0.00424 0.01315 0.00744 1.10436 0.88468 0.23912 0.22003 0.18366 0.75170 0.53272 0.50330 0.45531 0.44058 0.16176 0.25305 0.35385 0.01796 -0.07726 0.03819 0.06307 0.00427 0.01366 0.00636 0.01703 0.01646 0.27234 0.49352 0.02599 -0.04438 0.01099 0.00752 0.00625 1.10447 0.88462 0.18918 0.23650 0.20418 0.75195 0.45859 0.53103 0.49788 0.43352 0.07762 0.23850 0.35824 0.03146 0.33510 -0.11952 -0.13563 0.00955 0.01413 0.00970 0.02581 0.02772 0.27211 0.49176 0.04990 -0.02597 0.00451 0.01299 0.00779 1.10436 0.88484 0.22868 0.18413 0.22515 0.73956 0.53850 0.45814 0.53243 0.52038 0.33519 0.16590 0.32118 0.06353 0.01646 -0.04149 -0.00866 0.01364 0.00468 0.01189 0.01572 0.01102 0.27027 0.47003 0.00286 -0.00346 0.00507 0.00320 0.01341 0.27124 0.47504 0.01951 0.00026 0.01320 0.00374 0.00474 0.27193 0.47191 0.02950 0.00495 0.00737 0.00831 0.00619 1.10438 0.88480 0.22894 0.23466 0.17325 0.74171 0.53904 0.55034 0.43829 0.51686 0.32875 0.35294 0.13646 0.09593 0.03544 -0.01442 -0.03782 0.02013 0.00987 0.01002 0.01067 0.00624 0.27162 0.47156 0.02151 0.00227 0.00767 0.00825 0.00564 0.27131 0.47575 0.02475 -0.00090 0.01302 0.00541 0.00327 0.26977 0.46447 0.01906 0.02299 0.00495 0.01362 0.00378 1.09540 0.89599 0.26690 0.26434 0.25559 0.85844 0.62074 0.61381 0.60207 0.66917 0.39974 0.39596 0.38434 -0.49861 0.02166 -0.06764 -0.06430 0.00808 0.00774 0.00783 0.00642 0.00799 0.26099 0.57952 0.26721 -0.06442 0.00553 0.00350 0.00323 0.24454 0.38072 0.08005 0.08230 0.01245 0.02445 0.01380 1.13193 0.85499 0.15192 0.16400 0.17043 0.58780 0.34873 0.38315 0.39256 0.18713 0.11121 0.16253 0.14448 0.11705 0.05864 0.13395 0.02192 0.02521 0.01260 0.02595 0.01350 0.03096 1.10436 0.88496 0.20676 0.20726 0.21936 0.72985 0.48863 0.50547 0.51718 0.51247 0.35344 0.28193 0.37978 -0.05751 0.00132 -0.01078 0.00017 0.00747 0.01097 0.00861 0.01190 0.00564 1.10439 0.88491 0.20694 0.20800 0.21660 0.73221 0.48934 0.50359 0.50998 0.50262 0.34748 0.29159 0.36686 -0.02360 0.02767 -0.05030 0.01043 0.00970 0.00872 0.00812 0.01312 0.00547 1.10438 0.88501 0.21302 0.21101 0.20779 0.73640 0.50542 0.50731 0.50473 0.47542 0.33171 0.28263 0.23384 0.10974 0.01260 0.01931 0.00793 0.01438 0.00722 0.01530 0.01705 0.00646 0.27338 0.48552 0.11410 -0.01405 0.01138 0.00542 0.00658 0.27319 0.48804 0.08077 -0.02160 0.00747 0.00613 0.00972 1.10438 0.88497 0.21268 0.21041 0.20878 0.73565 0.50588 0.50423 0.50571 0.48876 0.32730 0.28761 0.24792 0.04457 -0.01267 0.01313 -0.01329 0.01430 0.00722 0.01560 0.01727 0.00669 0.27300 0.48754 0.08384 0.01550 0.01160 0.00533 0.00577 0.27358 0.48554 0.11487 -0.00386 0.00695 0.00590 0.01019 0.27432 0.48908 0.07731 -0.00181 0.01214 0.00457 0.00457 0.27449 0.49178 0.07532 -0.01024 0.00568 0.00927 0.00683 0.27439 0.49046 0.07136 -0.02371 0.00571 0.00917 0.00686 0.27429 0.48716 0.08095 0.00350 0.01213 0.00456 0.00454 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.219962 -0.439899 -0.198885 -0.467264 0.310601 0.191502 -0.183854 0.227783 -0.164620 0.186916 -0.325245 0.238602 0.212282 0.199832 -0.366465 0.211472 0.207392 0.201356 0.248339 -0.055553 0.161680 -0.230659 -0.369235 -0.373830 -0.408667 0.117681 0.156264 -0.317093 0.117438 0.106836 0.139821 0.146874 0.165756 0.132880 0.00000 alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.350249 -0.339093 -0.335669 -0.320838 -0.296465 0.031904 0.046128 0.046501 0.050744 0.052004 1.083837 1.298047 1.211148 1.163193 1.215736 0.163327 0.629473 0.704211 0.135467 0.161504 5.462463407329D+02 0.5390 -8.9664 3.8032 9.7546 -78.4901 -104.4964 -92.5142 -53.1286 22.8109 2.9740 13.3435 -12.6629 -0.6806 -53.1286 22.8109 2.9740 -1168.4407 -461.7967 95.4406 -519.4214 -438.4081 160.3995 -435.1337 -144.0285 40.4526 26.7150 -12605.1378 -3742.7056 -734.5975 -3861.2273 1158.9465 -2510.6708 427.5945 450.3855 412.1646 -3375.2807 -2405.1516 -741.2378 300.0609 214.7658 -777.8032 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_5cyclo-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-548.8645194 RMSD=1.997e-09 Dipole=0.212068,-3.5276556,1.4963104 Quadrupole=9.9205634,-9.4145266,-0.5060368,-39.4998141,16.9593219,2.2110792 PG=C01[X(C12H20B1N1)] 0 0.868646 1.372057 -0.786637 0 1.85542 0.98337 -0.55762 0 2.981669 1.736794 -0.86181 0 1.980015 -0.268996 0.040151 0 4.284688 1.291282 -0.587673 0 2.850837 2.708802 -1.326231 0 3.245884 -0.755023 0.33179 0 1.102741 -0.859125 0.277735 0 4.343095 0.032922 0.012136 0 3.362084 -1.72594 0.802346 0 6.043196 -1.765006 -0.229213 0 5.816025 -1.752282 -1.293482 0 7.10537 -1.952523 -0.074252 0 5.457531 -2.537334 0.267184 0 6.014559 -0.332344 1.784725 0 5.382044 -1.02614 2.338011 0 7.066123 -0.572751 1.94143 0 5.813458 0.69068 2.097524 0 5.70507 -0.438815 0.337132 0 6.618034 1.424098 -0.971514 0 6.282949 0.289914 -0.164721 0 5.624916 2.190573 -0.829464 0 5.560675 3.22267 -2.110851 0 5.879217 3.207294 0.458663 0 5.976519 4.591141 -1.5367 0 4.543109 3.301876 -2.517811 0 6.195157 2.931675 -2.955395 0 5.475751 4.586423 -0.089172 0 6.942297 3.235342 0.735544 0 5.323171 2.960303 1.373151 0 7.071733 4.672953 -1.528079 0 5.59862 5.44497 -2.111917 0 5.86324 5.428227 0.497847 0 4.380486 4.675076 -0.090307 Gaussian 16 GINC-IRENE3822 ZOUBRITL Me_5cyclo-H2 DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8214,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.008,.7746,-.0177;4.9581,2.5417,-.5848;5.4309,3.1564,-1.969;5.6379,3.4126,.5463;6.5454,4.1502,-1.5889;4.5724,3.7159,-2.3743;5.7121,2.4378,-2.745;6.1515,4.6617,-.1958;6.5021,2.842,.9186;5.0185,3.613,1.4242;7.5025,3.6187,-1.5204;6.6778,4.9572,-2.315;6.9752,5.1666,.3172;5.3387,5.3916,-.2952; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_5cyclo-H2.log NProcShared=64 Mem=60GB Chk=Me_5cyclo-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_5cyclo-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.085 1.3883 1.3938 1.4045 1.0853 1.3866 1.0837 1.3939 1.65 1.3887 1.0853 1.4775 1.0884 1.0898 1.0892 1.4823 1.0897 1.0899 1.088 1.4831 1.0578 1.2657 1.5867 1.5811 1.5408 1.102 1.0943 1.541 1.1005 1.0929 1.5354 1.097 1.0937 1.0939 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.8493 119.5844 120.5663 122.4717 118.9587 118.5696 119.1812 120.7041 120.1146 114.2551 123.1241 122.5594 118.2875 120.1939 121.5183 125.2381 115.0509 119.7091 110.145 109.989 108.3052 109.8563 108.8157 109.6998 110.142 110.0123 109.2941 110.184 108.9788 108.1906 113.8293 113.0816 100.3466 112.794 107.3231 108.4105 108.4578 124.6488 128.628 78.379 85.2039 106.4136 104.4878 106.5846 116.1543 109.0728 114.3691 105.8277 104.2008 107.0999 115.5956 108.7496 115.2772 105.5681 104.6659 109.5111 113.5606 109.1847 112.8063 107.0575 104.6168 113.5383 109.6356 112.7111 109.2398 107.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 179.9437 -0.0073 -0.0835 179.9655 179.9775 -0.0392 0.0046 179.988 0.0643 -177.1489 -179.9846 2.8023 0.0847 179.8754 -179.8987 -0.108 0.0318 -179.467 177.2627 -2.2362 -158.5908 -70.1646 102.557 24.424 112.8502 -74.4282 -0.1068 179.3704 -179.8947 -0.4174 -120.5621 109.0021 -6.2616 59.9091 -70.5266 174.2097 52.3219 -177.0999 -57.7639 172.0545 -57.3672 61.9688 -67.7371 62.8411 -177.8229 67.848 -63.1065 178.1894 -171.7404 57.3051 -61.399 -51.9337 177.1118 58.4077 -175.4981 69.0912 -48.5089 -70.9741 173.6152 56.0151 10.4242 -104.9866 137.4133 -159.8813 84.984 -32.3204 90.2631 -24.8716 -142.176 13.8812 -101.2536 141.4421 -31.0732 85.87 -154.5249 82.5842 -160.4725 -40.8675 -159.1588 -42.2156 77.3895 -33.2838 -156.5695 83.7565 80.6827 -42.603 -162.277 -161.0409 75.6733 -44.0007 40.7685 164.5869 -76.5438 -76.3992 47.4192 166.2884 164.7047 -71.4769 47.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00378 0.00429 0.00564 0.00590 0.01030 0.01415 0.01616 0.01728 0.02137 0.02172 0.02198 0.02224 0.02237 0.02251 0.02466 0.02737 0.03405 0.03528 0.04040 0.04335 0.04481 0.04952 0.05082 0.05203 0.05508 0.05753 0.05984 0.06034 0.06096 0.06155 0.06241 0.06473 0.07010 0.07073 0.07141 0.07223 0.08131 0.08654 0.09244 0.11062 0.12415 0.15652 0.15826 0.15964 0.15999 0.16003 0.16016 0.16027 0.16108 0.16131 0.16440 0.17422 0.18298 0.18872 0.19502 0.20438 0.21419 0.21858 0.22039 0.23011 0.23476 0.25435 0.26214 0.27353 0.27733 0.28614 0.33194 0.33592 0.33809 0.33927 0.34068 0.34169 0.34377 0.34394 0.34464 0.34529 0.34825 0.34832 0.34854 0.34900 0.34992 0.35042 0.35139 0.35386 0.35398 0.35524 0.35556 0.37974 0.40037 0.42398 0.45034 0.46236 0.47369 0.47616 1.06279 -2.75674570e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.05265 2.62821 2.63668 2.65585 2.05333 2.62484 2.05016 2.64092 3.08593 2.62751 2.05339 2.79365 2.05836 2.06101 2.06013 2.80045 2.06139 2.06170 2.05909 2.80579 2.00504 2.38981 3.11657 3.13785 2.91427 2.07867 2.07251 2.90644 2.07841 2.07815 2.89661 2.07741 2.07494 2.07556 2.07881 2.09098 2.08729 2.10492 2.13960 2.07470 2.06888 2.07964 2.10721 2.09634 1.99012 2.16524 2.12494 2.06277 2.09918 2.12122 2.18931 2.00296 2.09071 1.92255 1.91938 1.89121 1.91439 1.90001 1.91605 1.92462 1.92299 1.90594 1.92208 1.90405 1.88352 1.99662 1.96383 1.74769 1.97230 1.88964 1.87422 1.90448 2.01045 1.92709 1.90176 1.91754 1.79947 1.82857 1.94991 1.99686 1.90136 1.94569 1.84186 1.80238 1.93690 2.02225 1.89672 1.94494 1.85890 1.83642 1.91545 1.98757 1.89355 1.96645 1.86312 1.82603 1.99135 1.91081 1.96941 1.90051 1.86452 3.13924 0.00058 -0.00151 -3.14017 -3.13791 0.00147 0.00285 -3.14097 -0.00079 -3.06191 3.13788 0.07676 -0.00181 3.13409 -3.14120 -0.00530 0.00187 -3.11750 3.06507 -0.05431 -2.73979 -0.59485 1.43417 0.48825 2.63319 -1.62097 -0.00061 3.11774 -3.13643 -0.01808 -2.18966 1.81172 -0.17354 0.97279 -1.30902 2.98891 0.88936 -3.11616 -1.04244 2.98029 -1.02523 1.04849 -1.20712 1.07054 -3.13892 1.15860 -1.13545 3.06510 -3.01997 0.96917 -1.11347 -0.93177 3.05736 0.97472 2.22785 0.17189 -1.91941 -1.90894 2.31829 0.22698 0.12740 -1.92856 2.26332 -1.82789 2.42587 0.30345 2.35387 0.32445 -1.79798 0.32876 -1.70067 2.46009 -0.54706 1.48703 -2.70893 1.54171 -2.70738 -0.62016 -2.71593 -0.68184 1.40538 -0.67759 -2.83810 1.35687 1.38016 -0.78035 -2.86856 -2.85995 1.26273 -0.82548 0.78901 2.96354 -1.25257 -1.26001 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2.80044 2.06139 2.06169 2.05909 2.80579 2.00503 2.38978 3.11670 3.13767 2.91436 2.07866 2.07250 2.90640 2.07841 2.07816 2.89663 2.07740 2.07493 2.07556 2.07883 2.09098 2.08729 2.10491 2.13960 2.07474 2.06884 2.07965 2.10720 2.09633 1.99013 2.16511 2.12506 2.06277 2.09918 2.12122 2.18931 2.00296 2.09070 1.92255 1.91937 1.89121 1.91440 1.90002 1.91605 1.92461 1.92299 1.90596 1.92208 1.90404 1.88351 1.99661 1.96383 1.74770 1.97232 1.88968 1.87416 1.90460 2.01020 1.92680 1.90202 1.91776 1.79942 1.82870 1.94992 1.99675 1.90151 1.94556 1.84180 1.80219 1.93689 2.02235 1.89669 1.94502 1.85894 1.83657 1.91546 1.98754 1.89347 1.96644 1.86308 1.82594 1.99139 1.91083 1.96938 1.90061 1.86450 3.13924 0.00063 -0.00152 -3.14013 -3.13788 0.00149 0.00289 -3.14093 -0.00082 -3.06190 3.13780 0.07672 -0.00184 3.13408 -3.14122 -0.00530 0.00193 -3.11743 3.06507 -0.05428 -2.74053 -0.59533 1.43326 0.48756 2.63276 -1.62183 -0.00063 3.11770 -3.13647 -0.01815 -2.18955 1.81181 -0.17338 0.97292 -1.30890 2.98909 0.88955 -3.11596 -1.04228 2.98049 -1.02502 1.04866 -1.20692 1.07076 -3.13874 1.15875 -1.13531 3.06522 -3.01982 0.96931 -1.11335 -0.93164 3.05750 0.97484 2.22527 0.16905 -1.92212 -1.91134 2.31562 0.22445 0.12534 -1.93088 2.26113 -1.82551 2.42839 0.30585 2.35615 0.32687 -1.79567 0.33066 -1.69862 2.46203 -0.54555 1.48854 -2.70750 1.54337 -2.70572 -0.61857 -2.71431 -0.68022 1.40693 -0.67868 -2.83911 1.35586 1.37895 -0.78148 -2.86969 -2.86109 1.26167 -0.82654 0.78874 2.96324 -1.25285 -1.26033 0.91417 2.98127 2.96400 -1.14468 0.92241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.007581 0.001638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362434e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0862 1.3908 1.3953 1.4054 1.0866 1.389 1.0849 1.3975 1.633 1.3904 1.0866 1.4783 1.0892 1.0906 1.0902 1.4819 1.0908 1.091 1.0896 1.4848 1.061 1.2646 1.6492 1.6605 1.5422 1.1 1.0967 1.538 1.0998 1.0997 1.5328 1.0993 1.098 1.0983 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.8041 119.5931 120.6028 122.5903 118.8713 118.5381 119.1545 120.7342 120.1112 114.0256 124.059 121.7503 118.1881 120.2741 121.537 125.4384 114.7609 119.7886 110.154 109.9724 108.3586 109.6864 108.8624 109.7818 110.2726 110.1795 109.2022 110.127 109.094 107.9177 114.3978 112.5191 100.1355 113.0046 108.2686 107.385 109.1189 115.1901 110.414 108.9627 109.8668 103.1022 104.7696 111.7215 114.4116 108.9397 111.4797 105.5306 103.2685 110.9763 115.8666 108.6739 111.4369 106.5073 105.2191 109.747 113.8794 108.4922 112.6694 106.7492 104.6238 114.0962 109.4815 112.8388 108.8911 106.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 179.8651 0.0333 -0.0867 -179.9186 -179.7889 0.084 0.1631 -179.9641 -0.045 -175.4344 179.7874 4.398 -0.104 179.57 -179.9776 -0.3037 0.1074 -178.6198 175.6158 -3.1115 -156.9782 -34.0822 82.1719 27.9748 150.8708 -92.875 -0.0347 178.6336 -179.7043 -1.036 -125.458 103.804 -9.9429 55.7368 -75.0011 171.2519 50.9567 -178.5428 -59.7274 170.7583 -58.7413 60.0741 -69.1629 61.3375 -179.8471 66.383 -65.0563 175.6172 -173.0316 55.5291 -63.7974 -53.3866 175.174 55.8475 127.6465 9.8488 -109.9744 -109.3743 132.828 13.0048 7.2996 -110.4981 129.6787 -104.7303 138.9922 17.3862 134.8671 18.5896 -103.0164 18.8364 -97.4411 140.9529 -31.3443 85.2008 -155.2102 88.3333 -155.1216 -35.5327 -155.6116 -39.0665 80.5225 -38.8232 -162.6113 77.7432 79.0772 -44.7108 -164.3564 -163.863 72.3489 -47.2966 45.2068 169.7985 -71.7668 -72.193 52.3986 170.8333 169.8373 -65.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8215,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.0081,.7746,-.0177;4.9581,2.5417,-.5848;5.4309,3.1564,-1.969;5.6379,3.4126,.5463;6.5454,4.1502,-1.5889;4.5724,3.7159,-2.3743;5.7121,2.4378,-2.745;6.1515,4.6617,-.1958;6.5021,2.842,.9186;5.0185,3.613,1.4242;7.5025,3.6187,-1.5204;6.6778,4.9572,-2.315;6.9752,5.1666,.3172;5.3387,5.3916,-.2952; 0.000000 1.084998 0.000000 2.145740 1.388343 0.000000 2.147848 1.393831 2.416281 0.000000 3.422698 2.448201 1.404455 2.851224 0.000000 2.453882 2.136492 1.085338 3.391147 2.146714 0.000000 3.380715 2.397908 2.775951 1.386572 2.470857 3.861089 0.000000 2.482862 2.158621 3.400637 1.083683 3.934904 4.285988 2.145871 0.000000 3.809235 2.724269 2.350296 2.382443 1.393905 3.343190 1.388690 3.371422 0.000000 4.283087 3.386262 3.861239 2.148089 3.446496 4.946421 1.085347 2.476143 2.163861 0.000000 6.056771 5.002197 4.658101 4.344845 3.504944 5.555761 3.048940 5.066633 2.479822 2.927677 0.000000 5.849480 4.849567 4.453263 4.355217 3.408118 5.267553 3.257283 5.103677 2.654879 3.337207 1.088381 0.000000 7.089497 6.022912 5.566166 5.399149 4.305685 6.401303 4.073892 6.121818 3.400041 3.881876 1.089787 1.785830 0.000000 6.080509 5.068172 5.018823 4.144519 4.049664 6.013037 2.845565 4.664978 2.795076 2.357352 1.089168 1.783623 1.783327 0.000000 6.024010 4.972875 4.572848 4.383775 3.405234 5.440093 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53321 0.32740 0.00651 0.00273 0.00270 1.99656 0.67976 0.75018 0.71850 0.58662 0.48984 0.23728 0.22591 0.38304 0.00419 0.00463 0.00548 0.01092 0.01002 1.99656 0.67809 0.75529 0.70999 0.58922 0.52959 0.19125 0.30501 0.41249 0.00278 0.00642 0.00425 0.01199 0.01010 1.99649 0.67614 0.74200 0.72040 0.60377 0.50477 0.24112 0.24615 0.39648 0.00407 0.00535 0.00466 0.00926 0.01150 1.99702 0.68406 0.79276 0.70039 0.53050 0.53590 0.16628 0.16581 0.30167 0.00402 0.00558 0.00626 0.01207 0.00625 0.53182 0.33979 0.00189 0.00682 0.00357 1.99652 0.67624 0.75832 0.70973 0.60391 0.46723 0.19020 0.26812 0.40497 0.00276 0.00805 0.00407 0.00997 0.00991 0.53253 0.32516 0.00562 0.00367 0.00286 1.99662 0.67606 0.62729 0.75260 0.66508 0.44428 0.11374 0.21602 0.39227 0.00599 0.00845 0.00576 0.01535 0.01624 0.53053 0.33373 0.00192 0.00668 0.00371 1.99639 0.65856 0.74304 0.61846 0.73250 0.58605 0.34872 0.18051 0.33806 0.00979 0.00333 0.00839 0.01122 0.00765 0.52301 0.27306 0.00237 0.00148 0.00707 0.52566 0.28960 0.00699 0.00180 0.00214 0.52540 0.29414 0.00362 0.00445 0.00297 1.99646 0.65993 0.74353 0.75986 0.58732 0.58807 0.34641 0.37378 0.14352 0.01417 0.00678 0.00694 0.00781 0.00458 0.52476 0.29425 0.00386 0.00408 0.00299 0.52608 0.29279 0.00687 0.00247 0.00160 0.52044 0.27353 0.00228 0.00707 0.00185 1.99720 0.76608 0.85406 0.84464 0.82240 0.83274 0.46308 0.43128 0.41940 0.00984 0.00967 0.00982 0.00778 0.00985 0.52674 0.66036 0.00297 0.00156 0.00155 0.46130 0.19345 0.00704 0.01422 0.00781 1.99674 0.50346 0.49159 0.52853 0.53416 0.22784 0.15301 0.13303 0.19188 0.01223 0.00510 0.01288 0.00558 0.01735 1.99709 0.64343 0.67434 0.68143 0.71562 0.62044 0.31358 0.30821 0.36575 0.00453 0.00788 0.00520 0.00799 0.00322 1.99700 0.64694 0.67515 0.68403 0.70634 0.60363 0.30740 0.31512 0.34121 0.00664 0.00577 0.00488 0.00880 0.00325 1.99680 0.65061 0.69426 0.69320 0.68369 0.56921 0.32473 0.29171 0.26659 0.00923 0.00442 0.00984 0.01136 0.00416 0.52851 0.39486 0.00599 0.00270 0.00343 0.52964 0.38936 0.00394 0.00306 0.00498 1.99689 0.65147 0.69342 0.69151 0.68603 0.57294 0.32064 0.28683 0.27562 0.00921 0.00436 0.00998 0.01190 0.00398 0.52897 0.39205 0.00626 0.00270 0.00297 0.52993 0.40411 0.00352 0.00303 0.00542 0.53165 0.36918 0.00658 0.00227 0.00225 0.53314 0.37737 0.00283 0.00482 0.00348 0.53303 0.37855 0.00278 0.00488 0.00347 0.53103 0.37259 0.00661 0.00226 0.00225 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.127451 -0.102926 -0.203028 -0.162170 0.091425 0.116107 -0.109998 0.130146 0.064252 0.123436 -0.242675 0.193004 0.173808 0.169426 -0.239164 0.170054 0.170205 0.194829 -0.477847 -0.193185 0.316177 0.186612 -0.348717 -0.306178 -0.209829 0.064502 0.069022 -0.214771 0.067054 0.053984 0.088070 0.078373 0.077289 0.085263 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.341904 -0.330716 -0.326982 -0.313227 -0.287785 0.062953 0.074114 0.134779 0.166315 0.186399 1.076798 1.278462 1.208971 1.167275 1.209622 1.356455 1.354469 1.004393 1.188176 1.037138 5.449408601308D+02 0.3910 -8.8822 3.7047 9.6318 -78.3238 -102.5954 -90.1230 -52.5099 22.2951 3.1306 12.0236 -12.2480 0.2244 -52.5099 22.2951 3.1306 -1157.6583 -450.4863 90.8091 -509.9273 -431.6760 157.1223 -424.7101 -139.3684 39.4898 26.6151 -12455.1032 -3652.3084 -701.4286 -3789.8919 1136.3292 -2444.1963 419.2535 429.5903 399.3049 -3310.4882 -2347.2081 -718.3462 295.2275 208.4710 -750.9586 0 -548.749712 5.544E-9 1.701E-6 8.9392679,-9.1060925,0.1668246,-39.0398384,16.5758758,2.3274903 C01 [X(C12H20B1N1)] 0.1538341 -3.4945289 1.4575257 0.000000590 -0.000000714 -0.000003605 0.000000784 0.000000012 -0.000002514 -0.000003119 0.000000094 -0.000002842 0.000000797 -0.000001203 -0.000002602 0.000001217 -0.000001073 0.000001700 0.000003051 0.000003536 0.000001728 -0.000000141 -0.000000239 -0.000001674 0.000000119 -0.000001131 -0.000004334 -0.000000217 0.000000137 -0.000001244 -0.000000099 -0.000000798 -0.000002677 -0.000000124 0.000002510 0.000001069 0.000001540 0.000000195 -0.000000647 0.000000584 0.000000195 0.000000445 0.000000235 -0.000000299 -0.000000897 -0.000001733 0.000000305 0.000001738 -0.000001686 -0.000000904 -0.000000628 -0.000001432 -0.000000563 0.000000793 -0.000001652 -0.000000919 0.000000162 0.000000300 -0.000004307 -0.000003652 0.000001128 -0.000000166 0.000001225 -0.000000070 0.000002083 0.000000889 -0.000000890 0.000001039 0.000001831 0.000004926 0.000001768 -0.000000774 -0.000000903 -0.000001711 0.000000680 0.000001162 -0.000001360 0.000001115 0.000001775 0.000000744 -0.000000311 0.000000673 0.000001665 0.000001621 -0.000000206 -0.000002137 0.000000753 -0.000001430 -0.000000061 0.000002703 -0.000000886 -0.000000141 0.000001106 0.000000257 0.000001721 0.000003318 0.000001475 0.000001009 0.000002127 -0.000002877 -0.000000569 0.000002323 -0.000003147 0.000001281 0.000001075 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8695,1.388,-.7781;1.8561,.9943,-.5511;2.9866,1.7464,-.8521;1.9766,-.263,.0418;4.2899,1.2955,-.5814;2.8601,2.7225,-1.3124;3.2424,-.7557,.3322;1.0962,-.8517,.2771;4.3428,.0324,.0142;3.357,-1.7296,.8003;6.0402,-1.7698,-.2359;5.8068,-1.7539,-1.2997;7.104,-1.9589,-.0874;5.4565,-2.5444,.2618;6.0169,-.3406,1.7833;5.3799,-1.031,2.3379;7.068,-.5869,1.9404;5.8213,.6848,2.0959;5.7049,-.4442,.3354;6.628,1.4177,-.9521;6.2829,.2903,-.1668;5.6352,2.1899,-.8204;5.5773,3.2134,-2.1123;5.8841,3.2155,.4615;5.9664,4.5915,-1.5398;4.5645,3.2762,-2.5368;6.2283,2.927,-2.9471;5.4575,4.5848,-.0939;6.9501,3.2604,.7286;5.3406,2.9695,1.3853;7.061,4.6914,-1.5237;5.5797,5.4394,-2.1206;5.8234,5.4396,.4908;4.3595,4.6514,-.1024; Gaussian 16 GINC-IRENE3822 ZOUBRITL Me_5cyclo-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8695,1.388,-.7781;1.8561,.9943,-.5511;2.9866,1.7464,-.8521;1.9766,-.263,.0418;4.2899,1.2955,-.5814;2.8601,2.7225,-1.3124;3.2424,-.7557,.3322;1.0962,-.8517,.2771;4.3428,.0324,.0142;3.357,-1.7296,.8003;6.0402,-1.7698,-.2359;5.8068,-1.7539,-1.2997;7.104,-1.9589,-.0874;5.4565,-2.5444,.2618;6.0169,-.3406,1.7833;5.3799,-1.031,2.3379;7.068,-.5869,1.9404;5.8213,.6848,2.0959;5.7049,-.4442,.3354;6.628,1.4177,-.9521;6.2829,.2903,-.1668;5.6352,2.1899,-.8204;5.5773,3.2134,-2.1123;5.8841,3.2155,.4615;5.9664,4.5915,-1.5398;4.5645,3.2762,-2.5368;6.2283,2.927,-2.9471;5.4575,4.5848,-.0939;6.9501,3.2604,.7286;5.3406,2.9695,1.3853;7.061,4.6914,-1.5237;5.5797,5.4394,-2.1206;5.8234,5.4396,.4908;4.3595,4.6514,-.1024; Me_5cyclo-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0862 1.3908 1.3953 1.4054 1.0866 1.389 1.0849 1.3975 1.633 1.3904 1.0866 1.4783 1.0892 1.0906 1.0902 1.4819 1.0908 1.091 1.0896 1.4848 1.061 1.2646 1.6492 1.6605 1.5422 1.1 1.0967 1.538 1.0998 1.0997 1.5328 1.0993 1.098 1.0983 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.8041 119.5931 120.6028 122.5903 118.8713 118.5381 119.1545 120.7342 120.1112 114.0256 124.059 121.7503 118.1881 120.2741 121.537 125.4384 114.7609 119.7886 110.154 109.9724 108.3586 109.6864 108.8624 109.7818 110.2726 110.1795 109.2022 110.127 109.094 107.9177 114.3978 112.5191 100.1355 113.0046 108.2686 107.385 109.1189 115.1901 110.414 108.9627 109.8668 103.1022 104.7696 111.7215 114.4116 108.9397 111.4797 105.5306 103.2685 110.9763 115.8666 108.6739 111.4369 106.5073 105.2191 109.747 113.8794 108.4922 112.6694 106.7492 104.6238 114.0962 109.4815 112.8388 108.8911 106.8293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 179.8651 0.0333 -0.0867 -179.9186 -179.7889 0.084 0.1631 -179.9641 -0.045 -175.4344 179.7874 4.398 -0.104 179.57 -179.9776 -0.3037 0.1074 -178.6198 175.6158 -3.1115 -156.9782 -34.0822 82.1719 27.9748 150.8708 -92.875 -0.0347 178.6336 -179.7043 -1.036 -125.458 103.804 -9.9429 55.7368 -75.0011 171.2519 50.9567 -178.5428 -59.7274 170.7583 -58.7413 60.0741 -69.1629 61.3375 -179.8471 66.383 -65.0563 175.6172 -173.0316 55.5291 -63.7974 -53.3866 175.174 55.8475 127.6465 9.8488 -109.9744 -109.3743 132.828 13.0048 7.2996 -110.4981 129.6787 -104.7303 138.9922 17.3862 134.8671 18.5896 -103.0164 18.8364 -97.4411 140.9529 -31.3443 85.2008 -155.2102 88.3333 -155.1216 -35.5327 -155.6116 -39.0665 80.5225 -38.8232 -162.6113 77.7432 79.0772 -44.7108 -164.3564 -163.863 72.3489 -47.2966 45.2068 169.7985 -71.7668 -72.193 52.3986 170.8333 169.8373 -65.5711 52.8636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00165 0.00318 0.00396 0.00408 0.00788 0.01300 0.01445 0.01692 0.01712 0.01841 0.01942 0.02233 0.02572 0.02716 0.02728 0.03045 0.03065 0.03515 0.03627 0.03704 0.03917 0.04009 0.04089 0.04479 0.04662 0.04793 0.04858 0.04906 0.04931 0.05101 0.05237 0.05421 0.05622 0.06148 0.06253 0.06699 0.07041 0.08358 0.08387 0.09333 0.09606 0.11209 0.11852 0.12386 0.12714 0.13393 0.13934 0.15079 0.15264 0.15782 0.16680 0.17151 0.17413 0.17962 0.18133 0.18448 0.18928 0.19496 0.19566 0.20611 0.21192 0.21547 0.23147 0.25395 0.25956 0.27129 0.27358 0.28429 0.32514 0.32657 0.32710 0.32839 0.32955 0.33155 0.33375 0.33537 0.33622 0.33884 0.35331 0.35389 0.35476 0.35636 0.35792 0.36064 0.36288 0.36367 0.36499 0.36592 0.36879 0.39278 0.42997 0.47090 0.49053 0.52379 0.74249 Angle between quadratic step and forces= 79.53 degrees. 1 2 3 0.00138538 0.00000127 0.00000000 0.00000091 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.05265 2.62821 2.63668 2.65585 2.05333 2.62484 2.05016 2.64092 3.08593 2.62751 2.05339 2.79365 2.05836 2.06101 2.06013 2.80045 2.06139 2.06170 2.05909 2.80579 2.00504 2.38981 3.11657 3.13785 2.91427 2.07867 2.07251 2.90644 2.07841 2.07815 2.89661 2.07741 2.07494 2.07556 2.07881 2.09098 2.08729 2.10492 2.13960 2.07470 2.06888 2.07964 2.10721 2.09634 1.99012 2.16524 2.12494 2.06277 2.09918 2.12122 2.18931 2.00296 2.09071 1.92255 1.91938 1.89121 1.91439 1.90001 1.91605 1.92462 1.92299 1.90594 1.92208 1.90405 1.88352 1.99662 1.96383 1.74769 1.97230 1.88964 1.87422 1.90448 2.01045 1.92709 1.90176 1.91754 1.79947 1.82857 1.94991 1.99686 1.90136 1.94569 1.84186 1.80238 1.93690 2.02225 1.89672 1.94494 1.85890 1.83642 1.91545 1.98757 1.89355 1.96645 1.86312 1.82603 1.99135 1.91081 1.96941 1.90051 1.86452 3.13924 0.00058 -0.00151 -3.14017 -3.13791 0.00147 0.00285 -3.14097 -0.00079 -3.06191 3.13788 0.07676 -0.00181 3.13409 -3.14120 -0.00530 0.00187 -3.11750 3.06507 -0.05431 -2.73979 -0.59485 1.43417 0.48825 2.63319 -1.62097 -0.00061 3.11774 -3.13643 -0.01808 -2.18966 1.81172 -0.17354 0.97279 -1.30902 2.98891 0.88936 -3.11616 -1.04244 2.98029 -1.02523 1.04849 -1.20712 1.07054 -3.13892 1.15860 -1.13545 3.06510 -3.01997 0.96917 -1.11347 -0.93177 3.05736 0.97472 2.22785 0.17189 -1.91941 -1.90894 2.31829 0.22698 0.12740 -1.92856 2.26332 -1.82789 2.42587 0.30345 2.35387 0.32445 -1.79798 0.32876 -1.70067 2.46009 -0.54706 1.48703 -2.70893 1.54171 -2.70738 -0.62016 -2.71593 -0.68184 1.40538 -0.67759 -2.83810 1.35687 1.38016 -0.78035 -2.86856 -2.85995 1.26273 -0.82548 0.78901 2.96354 -1.25257 -1.26001 0.91453 2.98160 2.96422 -1.14443 0.92264 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00011 -0.00015 0.00009 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00012 0.00011 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00006 -0.00007 0.00010 -0.00021 -0.00022 0.00021 0.00017 -0.00004 0.00011 0.00000 -0.00008 0.00012 -0.00010 -0.00004 -0.00015 -0.00002 0.00009 -0.00003 0.00007 0.00003 0.00013 0.00001 -0.00003 -0.00007 -0.00001 -0.00004 -0.00007 0.00003 0.00002 -0.00002 0.00009 -0.00003 0.00001 0.00006 -0.00001 0.00005 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00004 -0.00011 -0.00010 -0.00004 -0.00002 -0.00002 -0.00001 0.00006 0.00010 0.00004 0.00008 -0.00067 -0.00047 -0.00081 -0.00066 -0.00046 -0.00080 -0.00002 -0.00006 -0.00004 -0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00009 0.00005 0.00005 0.00001 0.00005 0.00005 0.00001 0.00005 0.00005 0.00001 0.00007 0.00005 0.00003 0.00008 0.00006 0.00003 0.00007 0.00005 0.00002 -0.00217 -0.00239 -0.00227 -0.00203 -0.00224 -0.00212 -0.00176 -0.00197 -0.00186 0.00201 0.00214 0.00204 0.00192 0.00204 0.00194 0.00162 0.00175 0.00165 0.00130 0.00129 0.00123 0.00142 0.00141 0.00135 0.00138 0.00138 0.00132 -0.00092 -0.00086 -0.00085 -0.00103 -0.00097 -0.00096 -0.00097 -0.00091 -0.00090 -0.00024 -0.00027 -0.00027 -0.00029 -0.00032 -0.00032 -0.00020 -0.00022 -0.00022 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00011 -0.00015 0.00009 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00012 0.00011 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00006 -0.00007 0.00010 -0.00021 -0.00022 0.00021 0.00017 -0.00004 0.00011 0.00000 -0.00008 0.00012 -0.00010 -0.00004 -0.00015 -0.00002 0.00009 -0.00003 0.00007 0.00003 0.00013 0.00001 -0.00003 -0.00007 -0.00001 -0.00004 -0.00007 0.00003 0.00002 -0.00002 0.00009 -0.00003 0.00001 0.00006 -0.00001 0.00005 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00004 -0.00011 -0.00010 -0.00004 -0.00002 -0.00002 -0.00001 0.00006 0.00010 0.00004 0.00008 -0.00067 -0.00047 -0.00081 -0.00066 -0.00045 -0.00080 -0.00002 -0.00006 -0.00004 -0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00009 0.00005 0.00005 0.00001 0.00005 0.00005 0.00001 0.00005 0.00005 0.00001 0.00007 0.00005 0.00003 0.00008 0.00006 0.00003 0.00007 0.00005 0.00002 -0.00217 -0.00239 -0.00227 -0.00203 -0.00224 -0.00212 -0.00176 -0.00197 -0.00186 0.00201 0.00214 0.00204 0.00192 0.00204 0.00194 0.00162 0.00175 0.00165 0.00130 0.00129 0.00123 0.00142 0.00141 0.00135 0.00138 0.00138 0.00132 -0.00092 -0.00086 -0.00085 -0.00103 -0.00097 -0.00096 -0.00097 -0.00091 -0.00090 -0.00024 -0.00027 -0.00027 -0.00029 -0.00032 -0.00032 -0.00020 -0.00022 -0.00022 2.05264 2.62820 2.63669 2.65587 2.05334 2.62484 2.05017 2.64091 3.08594 2.62752 2.05339 2.79365 2.05836 2.06101 2.06013 2.80044 2.06139 2.06170 2.05909 2.80580 2.00503 2.38978 3.11668 3.13770 2.91435 2.07866 2.07250 2.90640 2.07841 2.07815 2.89663 2.07740 2.07493 2.07556 2.07883 2.09098 2.08729 2.10491 2.13960 2.07475 2.06883 2.07965 2.10720 2.09633 1.99014 2.16511 2.12505 2.06277 2.09918 2.12122 2.18930 2.00296 2.09071 1.92255 1.91937 1.89122 1.91439 1.90001 1.91605 1.92462 1.92299 1.90595 1.92208 1.90405 1.88351 1.99664 1.96382 1.74769 1.97231 1.88970 1.87416 1.90458 2.01024 1.92687 1.90197 1.91771 1.79943 1.82868 1.94991 1.99678 1.90148 1.94559 1.84181 1.80222 1.93689 2.02235 1.89669 1.94501 1.85894 1.83655 1.91546 1.98754 1.89348 1.96644 1.86309 1.82596 1.99138 1.91083 1.96939 1.90060 1.86449 3.13925 0.00064 -0.00152 -3.14012 -3.13787 0.00149 0.00290 -3.14093 -0.00083 -3.06195 3.13778 0.07666 -0.00185 3.13407 -3.14123 -0.00531 0.00194 -3.11740 3.06512 -0.05422 -2.74046 -0.59532 1.43336 0.48759 2.63274 -1.62177 -0.00063 3.11768 -3.13647 -0.01816 -2.18968 1.81169 -0.17348 0.97281 -1.30901 2.98900 0.88941 -3.11611 -1.04243 2.98035 -1.02518 1.04850 -1.20707 1.07059 -3.13891 1.15867 -1.13539 3.06512 -3.01989 0.96923 -1.11344 -0.93171 3.05741 0.97475 2.22568 0.16951 -1.92169 -1.91097 2.31605 0.22485 0.12564 -1.93053 2.26146 -1.82588 2.42801 0.30548 2.35579 0.32649 -1.79603 0.33038 -1.69892 2.46174 -0.54576 1.48833 -2.70770 1.54312 -2.70597 -0.61881 -2.71455 -0.68046 1.40670 -0.67851 -2.83896 1.35603 1.37913 -0.78132 -2.86952 -2.86092 1.26182 -0.82638 0.78876 2.96327 -1.25284 -1.26030 0.91421 2.98129 2.96402 -1.14466 0.92242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006365 0.001385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242139e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0862 1.3908 1.3953 1.4054 1.0866 1.389 1.0849 1.3975 1.633 1.3904 1.0866 1.4783 1.0892 1.0906 1.0902 1.4819 1.0908 1.091 1.0896 1.4848 1.061 1.2646 1.6492 1.6605 1.5422 1.1 1.0967 1.538 1.0998 1.0997 1.5328 1.0993 1.098 1.0983 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.8041 119.5931 120.6028 122.5903 118.8713 118.5381 119.1545 120.7342 120.1112 114.0256 124.059 121.7503 118.1881 120.2741 121.537 125.4384 114.7609 119.7886 110.154 109.9724 108.3586 109.6864 108.8624 109.7818 110.2726 110.1795 109.2022 110.127 109.094 107.9177 114.3978 112.5191 100.1355 113.0046 108.2686 107.385 109.1189 115.1901 110.414 108.9627 109.8668 103.1022 104.7696 111.7215 114.4116 108.9397 111.4797 105.5306 103.2685 110.9763 115.8666 108.6739 111.4369 106.5073 105.2191 109.747 113.8794 108.4922 112.6694 106.7492 104.6238 114.0962 109.4815 112.8388 108.8911 106.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 179.8651 0.0333 -0.0867 -179.9186 -179.7889 0.084 0.1631 -179.9641 -0.045 -175.4344 179.7874 4.398 -0.104 179.57 -179.9776 -0.3037 0.1074 -178.6198 175.6158 -3.1115 -156.9782 -34.0822 82.1719 27.9748 150.8708 -92.875 -0.0347 178.6336 -179.7043 -1.036 -125.458 103.804 -9.9429 55.7368 -75.0011 171.2519 50.9567 -178.5428 -59.7274 170.7583 -58.7413 60.0741 -69.1629 61.3375 -179.8471 66.383 -65.0563 175.6172 -173.0316 55.5291 -63.7974 -53.3866 175.174 55.8475 127.6465 9.8488 -109.9744 -109.3743 132.828 13.0048 7.2996 -110.4981 129.6787 -104.7303 138.9922 17.3862 134.8671 18.5896 -103.0164 18.8364 -97.4411 140.9529 -31.3443 85.2008 -155.2102 88.3333 -155.1216 -35.5327 -155.6116 -39.0665 80.5225 -38.8232 -162.6113 77.7432 79.0772 -44.7108 -164.3564 -163.863 72.3489 -47.2966 45.2068 169.7985 -71.7668 -72.193 52.3986 170.8333 169.8373 -65.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.086213 0.000000 2.148460 1.390787 0.000000 2.150237 1.395270 2.420092 0.000000 3.427283 2.452576 1.405417 2.858144 0.000000 2.455336 2.138755 1.086575 3.395228 2.148245 0.000000 3.385051 2.400920 2.780023 1.389007 2.477838 3.866361 0.000000 2.486156 2.161247 3.405697 1.084901 3.943039 4.290992 2.149034 0.000000 3.811706 2.725535 2.351081 2.384781 1.397515 3.345881 1.390421 3.375118 0.000000 4.289316 3.390945 3.866545 2.152173 3.454116 4.952933 1.086607 2.481084 2.166673 0.000000 6.082864 5.024547 4.697601 4.342887 3.546667 5.608229 3.029701 5.054637 2.488274 2.876624 0.000000 5.875335 4.870377 4.517215 4.323524 3.480723 5.359162 3.199353 5.048739 2.657125 3.226776 1.089238 0.000000 7.109648 6.039584 5.591647 5.402162 4.330594 6.436324 4.066458 6.119859 3.405819 3.857558 1.090638 1.787329 0.000000 6.130720 5.113341 5.074662 4.166943 4.100857 6.079454 2.847276 4.677406 2.818082 2.315575 1.090174 1.784968 1.782986 0.000000 6.003662 4.954116 4.525879 4.400336 3.354286 5.378767 3.158462 5.171396 2.464000 3.157642 2.473950 3.398036 2.701913 2.735999 0.000000 5.992018 4.986479 4.859824 4.176654 3.888841 5.810562 2.944049 4.757041 2.757850 2.635214 2.757918 3.733202 3.116963 2.570237 1.090842 0.000000 7.050668 5.989312 5.468148 5.443582 4.197754 6.264158 4.153364 6.204825 3.394191 4.046897 2.681778 3.667558 2.448587 3.040760 1.091002 1.790233 0.000000 5.768385 4.777541 4.225321 4.460875 3.144220 4.953526 3.440390 5.291092 2.635296 3.685182 3.392628 4.180575 3.660718 3.731523 1.089626 1.788091 1.787651 0.000000 5.289350 4.203338 3.687504 3.744243 2.422630 4.564607 2.482158 4.627058 1.478336 2.716823 1.481935 2.097471 2.104918 2.116164 1.484758 2.111836 2.110587 2.094575 0.000000 5.761139 4.807373 3.657536 5.044621 2.370400 4.003636 4.223228 6.104246 2.841613 4.865784 3.319410 3.294557 3.517883 4.306308 3.308709 4.286930 3.546663 3.236984 2.444648 0.000000 5.557286 4.498893 3.668184 4.346770 2.270337 4.352431 3.253959 5.329501 1.965527 3.684623 2.075495 2.385157 2.395674 2.983669 2.066804 2.972300 2.413742 2.342704 1.061021 1.416620 0.000000 4.832801 3.972815 2.685622 4.488363 1.633003 2.868210 3.966195 5.572984 2.649822 4.814493 4.023030 3.976489 4.461729 4.859717 3.650825 4.518205 4.169660 3.287073 2.877331 1.264635 2.110755 0.000000 5.222534 4.605318 3.232913 5.448913 2.771134 2.874674 5.213595 6.504951 4.020555 6.151950 5.344864 5.038554 5.760534 6.229273 5.291517 6.152902 5.752355 4.915529 4.402897 2.382164 3.581575 1.649218 0.000000 5.479252 4.709964 3.504214 5.248313 2.704716 3.540402 4.771362 6.284926 3.564788 5.563733 5.036246 5.272811 5.344485 5.779201 3.796119 4.669871 4.248207 3.013247 3.666206 2.404939 3.018365 1.660480 2.592043 0.000000 6.067977 5.550838 4.176926 6.479675 3.820021 3.632336 6.286294 7.526507 5.082951 7.227831 6.493971 6.351928 6.805225 7.377481 5.947377 6.855144 6.335756 5.338713 5.379846 3.294872 4.526120 2.528827 1.542164 2.430118 0.000000 4.506766 4.060256 2.769169 5.086524 2.796834 2.170403 5.122124 6.081679 4.132740 6.136207 5.738858 5.326897 6.313113 6.519848 5.818489 6.555929 6.421669 5.455046 4.836505 3.197457 4.181651 2.296233 1.099987 3.276486 2.165508 0.000000 5.982436 5.347193 4.036254 6.098103 3.466316 3.749517 5.764732 7.142302 4.550053 6.631083 5.426359 4.980144 5.728517 6.389751 5.753112 6.657033 6.077838 5.533939 4.734261 2.533285 3.832109 2.327613 1.096723 3.438054 2.195381 1.748941 0.000000 5.633592 5.105979 3.838900 5.969646 3.524274 3.420472 5.797387 6.979591 4.688151 6.714452 6.382837 6.461801 6.747646 7.138096 5.300614 6.120221 5.786122 4.487532 5.053323 3.483826 4.373716 2.508985 2.443131 1.538024 1.532822 2.911675 3.388664 0.000000 6.538266 5.720246 4.527705 6.133643 3.557150 4.602498 5.480251 7.168070 4.210458 6.149421 5.201984 5.528463 5.284887 6.011991 3.866551 4.844702 4.035361 3.126871 3.927932 2.514746 3.173021 2.296608 3.155562 1.099849 2.808074 4.044089 3.760670 2.158338 0.000000 5.212665 4.448892 3.470388 4.854949 2.788238 3.673107 4.403240 5.817623 3.391450 5.134039 5.057515 5.453150 5.437571 5.628372 3.401803 4.112508 3.992513 2.440461 3.589976 3.086903 3.236507 2.357942 3.514112 1.099712 3.402799 4.009992 4.422630 2.193446 1.762490 0.000000 7.057120 6.458009 5.071999 7.269710 4.483196 4.644249 6.906366 8.339563 5.608948 7.768560 6.666902 6.570004 6.803750 7.623632 6.111291 7.105226 6.313578 5.540010 5.627572 3.351334 4.670809 2.964001 2.175402 2.739477 1.099320 3.043349 2.415042 2.151039 2.670811 3.793110 0.000000 6.356238 6.007279 4.687374 7.083471 4.604790 3.928231 7.061055 8.088785 5.943279 8.053963 7.465639 7.243475 7.822462 8.332569 6.988513 7.860239 7.417737 6.359481 6.376779 4.317161 5.551987 3.500358 2.225949 3.421319 1.098012 2.425532 2.723204 2.202843 3.839746 4.295226 1.763476 0.000000 6.524269 6.048590 4.846720 6.893412 4.546935 4.406268 6.713320 7.872275 5.626460 7.587927 7.249163 7.412973 7.530717 7.995718 5.926119 6.743698 6.322174 5.018468 5.887007 4.347975 5.211410 3.509302 3.433984 2.225134 2.205176 3.928276 4.277360 1.098338 2.464772 2.671135 2.479858 2.622654 0.000000 4.825563 4.454494 3.299395 5.463532 3.390592 2.726334 5.538362 6.409151 4.620479 6.522038 6.638809 6.674965 7.157357 7.288034 5.587724 6.267841 6.240928 4.764815 5.288305 4.040356 4.766819 2.863852 2.755011 2.168910 2.156747 2.803442 3.815484 1.100060 3.055581 2.450473 3.052843 2.486507 1.765248 0.000000 0.9577603 0.5096276 0.3944062 1 -548.749711994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2018226430. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.44D+01 3.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 4.81D+00 3.33D-01. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.40D-02 3.13D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.59D-04 2.11D-03. 102 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.11D-06 1.54D-04. 102 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.36D-09 1.21D-05. 85 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.92D-11 8.32D-07. 8 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 1.61D-13 3.55D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.00D-09 XBig12= 5.73D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 708 with 105 vectors. Isotropic polarizability for W= 0.000000 163.07 Bohr**3. 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-0.00096 -0.00197 -0.00049 -0.00144 -0.00073 -0.00110 0.00040 -0.00034 -0.00003 0.00009 -0.00164 -0.00144 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 1 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53321 0.32740 0.00651 0.00273 0.00270 1.99656 0.67976 0.75018 0.71850 0.58662 0.48984 0.23728 0.22591 0.38304 0.00419 0.00463 0.00548 0.01092 0.01002 1.99656 0.67809 0.75529 0.70999 0.58922 0.52959 0.19125 0.30501 0.41249 0.00278 0.00642 0.00425 0.01199 0.01010 1.99649 0.67614 0.74200 0.72040 0.60377 0.50478 0.24112 0.24615 0.39648 0.00407 0.00535 0.00466 0.00926 0.01150 1.99702 0.68406 0.79276 0.70039 0.53050 0.53590 0.16628 0.16581 0.30167 0.00402 0.00558 0.00626 0.01207 0.00625 0.53182 0.33979 0.00189 0.00682 0.00357 1.99652 0.67624 0.75832 0.70973 0.60391 0.46723 0.19020 0.26812 0.40497 0.00276 0.00805 0.00407 0.00997 0.00991 0.53253 0.32516 0.00562 0.00367 0.00286 1.99662 0.67606 0.62729 0.75260 0.66508 0.44428 0.11374 0.21602 0.39227 0.00599 0.00845 0.00576 0.01535 0.01624 0.53053 0.33373 0.00192 0.00668 0.00371 1.99639 0.65856 0.74304 0.61846 0.73250 0.58605 0.34872 0.18051 0.33806 0.00979 0.00333 0.00839 0.01122 0.00765 0.52301 0.27306 0.00237 0.00148 0.00707 0.52566 0.28960 0.00699 0.00180 0.00214 0.52540 0.29414 0.00362 0.00445 0.00297 1.99646 0.65993 0.74353 0.75986 0.58732 0.58807 0.34641 0.37378 0.14352 0.01417 0.00678 0.00694 0.00781 0.00458 0.52476 0.29425 0.00386 0.00408 0.00299 0.52608 0.29279 0.00687 0.00247 0.00160 0.52044 0.27353 0.00228 0.00707 0.00185 1.99720 0.76608 0.85406 0.84464 0.82240 0.83274 0.46308 0.43128 0.41940 0.00984 0.00967 0.00982 0.00778 0.00985 0.52674 0.66036 0.00297 0.00156 0.00155 0.46130 0.19345 0.00704 0.01422 0.00781 1.99674 0.50346 0.49159 0.52853 0.53416 0.22784 0.15301 0.13303 0.19188 0.01223 0.00510 0.01288 0.00558 0.01735 1.99709 0.64343 0.67434 0.68143 0.71562 0.62044 0.31358 0.30821 0.36575 0.00453 0.00788 0.00520 0.00799 0.00322 1.99700 0.64694 0.67515 0.68403 0.70634 0.60363 0.30740 0.31512 0.34121 0.00664 0.00577 0.00488 0.00880 0.00325 1.99680 0.65061 0.69426 0.69320 0.68369 0.56921 0.32473 0.29171 0.26659 0.00923 0.00442 0.00984 0.01136 0.00416 0.52851 0.39486 0.00599 0.00270 0.00343 0.52964 0.38936 0.00394 0.00306 0.00498 1.99689 0.65147 0.69342 0.69151 0.68603 0.57294 0.32064 0.28683 0.27562 0.00921 0.00436 0.00998 0.01190 0.00398 0.52897 0.39205 0.00626 0.00270 0.00297 0.52993 0.40411 0.00352 0.00303 0.00542 0.53165 0.36918 0.00658 0.00227 0.00225 0.53314 0.37737 0.00283 0.00482 0.00348 0.53303 0.37855 0.00278 0.00488 0.00347 0.53103 0.37259 0.00661 0.00226 0.00225 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.127451 -0.102926 -0.203028 -0.162171 0.091425 0.116107 -0.109998 0.130146 0.064252 0.123436 -0.242675 0.193004 0.173808 0.169426 -0.239164 0.170054 0.170205 0.194829 -0.477847 -0.193185 0.316177 0.186612 -0.348717 -0.306178 -0.209829 0.064502 0.069022 -0.214771 0.067054 0.053985 0.088070 0.078373 0.077289 0.085263 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 28 C C C C C C C C N B C C C C 0.024525 -0.086922 -0.032024 0.091425 0.013439 0.064252 0.293563 0.295924 -0.161671 -0.006573 -0.215193 -0.185140 -0.043386 -0.052220 0.00000 181.349 9.416 184.457 3.629 -27.673 123.395 177.359 3.096 169.522 2.460 -24.076 125.537 -15.4570 -9.1421 -0.0010 -0.0008 -0.0006 8.7846 24.8902 52.2411 82.6112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8098 52.0748 82.5315 89.7494 133.8327 176.6747 203.8198 224.3995 244.3905 258.8366 295.1729 310.7517 363.6267 374.5010 484.3276 500.6693 520.9056 560.4920 577.4673 594.9109 603.7418 694.3698 758.8744 769.7546 778.3517 791.7143 831.9096 858.7095 889.8012 901.7706 906.2485 917.0059 960.0905 964.8391 974.6040 999.5740 1019.6295 1034.8903 1047.1581 1053.4344 1073.0146 1086.5209 1092.1865 1105.2554 1155.8625 1167.1941 1178.8397 1197.9984 1213.1684 1215.5584 1228.8654 1251.6727 1271.0452 1287.8610 1296.2153 1302.9695 1321.0227 1343.2601 1347.8541 1359.6148 1457.3350 1460.8788 1483.2443 1488.6977 1492.1102 1494.2626 1500.3901 1503.8678 1506.3421 1519.5530 1522.6485 1525.7673 1538.8657 1553.6398 1653.6694 1691.5689 2073.5992 2841.8755 3017.2116 3025.3889 3028.2914 3033.6548 3059.9618 3071.9001 3078.6756 3091.0228 3097.2648 3103.2341 3199.4273 3201.4170 3203.4161 3208.7457 3214.5128 3216.3036 3219.4192 3236.0637 2.6871 3.2619 2.5938 2.8867 3.2006 2.9616 1.1048 2.5271 2.2648 1.3109 1.8633 2.4777 3.1852 3.4674 2.2592 2.6372 3.0567 2.7503 3.2983 2.8333 3.5704 3.8139 1.8280 1.6709 4.0023 2.0150 1.9709 2.0569 1.5284 1.7190 2.5680 1.9328 2.9312 1.4633 1.4353 1.6960 1.3067 1.4829 1.5680 1.7616 1.8064 1.8237 1.2269 2.4917 1.6839 1.7919 1.5891 1.1708 2.2016 1.6305 1.5005 1.4801 1.4350 1.6484 1.2704 1.5482 1.4208 1.6907 2.9213 1.4113 1.2213 1.2733 1.0900 1.1297 1.1031 1.1388 1.0567 2.0453 1.0941 1.0621 1.1506 1.1604 1.7097 1.1350 5.4055 5.9661 1.0756 1.0886 1.0582 1.0605 1.0629 1.0719 1.1002 1.0982 1.1014 1.1003 1.0319 1.0325 1.1077 1.1006 1.0909 1.0918 1.1077 1.1068 1.0939 1.0981 0.0008 0.0052 0.0104 0.0137 0.0338 0.0545 0.0270 0.0750 0.0797 0.0517 0.0957 0.1410 0.2481 0.2865 0.3122 0.3895 0.4887 0.5091 0.6480 0.5908 0.7668 1.0834 0.6203 0.5833 1.4286 0.7442 0.8036 0.8936 0.7130 0.8236 1.2426 0.9576 1.5919 0.8026 0.8032 0.9984 0.8004 0.9357 1.0131 1.1518 1.2254 1.2685 0.8623 1.7934 1.3255 1.4383 1.3011 0.9900 1.9091 1.4194 1.3350 1.3662 1.3659 1.6108 1.2576 1.5486 1.4609 1.7974 3.1269 1.5370 1.5282 1.6011 1.4128 1.4752 1.4469 1.4981 1.4016 2.7253 1.4627 1.4450 1.5718 1.5917 2.3855 1.6142 8.7092 10.0582 2.7248 5.1799 5.6757 5.7188 5.7428 5.8121 6.0697 6.1058 6.1507 6.1940 5.8321 5.8583 6.6805 6.6462 6.5956 6.6228 6.7435 6.7459 6.6803 6.7754 0.3963 2.6763 0.3412 0.6586 2.9262 22.3941 0.0523 1.7045 2.6111 6.8945 1.3416 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Gaussian 16 GINC-IRENE3822 ZOUBRITL Me_5cyclo-H2 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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NProcShared=64 Mem=60GB OldChk=Me_5cyclo-H2_DZ.chk Chk=Me_5cyclo-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_5cyclo-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_5cyclo-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00165 0.00318 0.00386 0.00422 0.00787 0.01303 0.01393 0.01697 0.01705 0.01842 0.01936 0.02230 0.02575 0.02714 0.02719 0.02982 0.03047 0.03503 0.03619 0.03702 0.03878 0.04019 0.04104 0.04479 0.04655 0.04793 0.04858 0.04905 0.04931 0.05046 0.05236 0.05412 0.05612 0.06187 0.06250 0.06691 0.06996 0.08346 0.08406 0.09334 0.09617 0.11216 0.11862 0.12388 0.12885 0.13393 0.13917 0.15065 0.15297 0.15777 0.16653 0.17121 0.17393 0.17883 0.18116 0.18452 0.18987 0.19438 0.19517 0.20516 0.20767 0.21364 0.23132 0.25178 0.25956 0.27036 0.27338 0.28368 0.32356 0.32569 0.32662 0.32780 0.32950 0.33144 0.33380 0.33509 0.33537 0.33761 0.35107 0.35388 0.35468 0.35633 0.35791 0.36032 0.36103 0.36293 0.36580 0.36630 0.36903 0.39172 0.43011 0.46980 0.49001 0.50550 0.74106 -1.18676598e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.05037 2.62435 2.63295 2.65336 2.05068 2.62100 2.04781 2.63659 3.08402 2.62319 2.05068 2.79215 2.05662 2.05919 2.05790 2.79900 2.05933 2.05983 2.05699 2.80460 1.99708 2.38581 3.11163 3.13812 2.91244 2.07640 2.07052 2.90607 2.07663 2.07567 2.89451 2.07549 2.07242 2.07300 2.07652 2.09090 2.08735 2.10493 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-0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.05037 2.62435 2.63295 2.65336 2.05068 2.62100 2.04781 2.63659 3.08402 2.62319 2.05068 2.79215 2.05663 2.05919 2.05790 2.79900 2.05933 2.05983 2.05699 2.80460 1.99708 2.38581 3.11163 3.13812 2.91244 2.07640 2.07052 2.90607 2.07663 2.07567 2.89451 2.07549 2.07242 2.07300 2.07652 2.09090 2.08735 2.10493 2.13850 2.07363 2.07105 2.07923 2.10733 2.09663 1.99210 2.16318 2.12503 2.06471 2.09721 2.12126 2.18690 2.00545 2.09061 1.92255 1.91962 1.89209 1.91491 1.89888 1.91553 1.92467 1.92327 1.90552 1.92219 1.90242 1.88513 1.99565 1.96477 1.75121 1.97097 1.88704 1.87516 1.90511 2.01380 1.92647 1.90039 1.91613 1.79862 1.82980 1.94931 1.99410 1.90058 1.94628 1.84413 1.80551 1.93822 2.01597 1.89724 1.94490 1.86053 1.83497 1.91572 1.98551 1.89529 1.96646 1.86475 1.82725 1.98765 1.91158 1.96911 1.90143 1.86578 3.13875 0.00080 -0.00260 -3.14054 -3.13876 0.00112 0.00259 -3.14072 0.00078 -3.06054 3.13873 0.07741 -0.00085 3.13566 -3.14075 -0.00423 0.00104 -3.11763 3.06431 -0.05435 -2.72748 -0.58144 1.44821 0.50028 2.64632 -1.60722 -0.00100 3.11663 -3.13744 -0.01981 -2.18929 1.81401 -0.17456 0.97386 -1.30602 2.98859 0.89401 -3.11233 -1.03998 2.98480 -1.02154 1.05081 -1.20298 1.07386 -3.13697 1.16262 -1.12969 3.07425 -3.01713 0.97374 -1.10550 -0.92880 3.06208 0.98283 2.24605 0.19059 -1.90127 -1.88860 2.33913 0.24727 0.14512 -1.91034 2.28099 -1.84920 2.40164 0.28068 2.33309 0.30074 -1.82022 0.31059 -1.72176 2.44047 -0.55820 1.47728 -2.71777 1.53015 -2.71755 -0.62942 -2.72485 -0.68937 1.39876 -0.66535 -2.82408 1.37119 1.39575 -0.76298 -2.85089 -2.84208 1.28237 -0.80554 0.78725 2.95784 -1.25627 -1.26216 0.90843 2.97750 2.95890 -1.15369 0.91538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000187 0.000038 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.840799e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.085 1.3887 1.3933 1.4041 1.0852 1.387 1.0837 1.3952 1.632 1.3881 1.0852 1.4775 1.0883 1.0897 1.089 1.4812 1.0897 1.09 1.0885 1.4841 1.0568 1.2625 1.6466 1.6606 1.5412 1.0988 1.0957 1.5378 1.0989 1.0984 1.5317 1.0983 1.0967 1.097 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.7999 119.5962 120.6039 122.527 118.8104 118.6623 119.1309 120.741 120.128 114.139 123.9408 121.7557 118.2992 120.1612 121.539 125.2999 114.9041 119.7832 110.1541 109.986 108.4088 109.7164 108.7977 109.7515 110.2757 110.1953 109.1782 110.1331 109.0006 108.0102 114.3425 112.573 100.337 112.9283 108.1196 107.4388 109.1548 115.3819 110.3779 108.8847 109.7865 103.0531 104.8401 111.6871 114.2535 108.8956 111.5137 105.6605 103.448 111.052 115.5066 108.7039 111.4344 106.6005 105.1362 109.7628 113.7615 108.592 112.67 106.8423 104.6936 113.8839 109.5255 112.8217 108.944 106.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 179.8369 0.046 -0.1489 -179.9398 -179.8376 0.0643 0.1482 -179.9499 0.0445 -175.3559 179.8357 4.4353 -0.0489 179.66 -179.9515 -0.2425 0.0595 -178.6269 175.5721 -3.1144 -156.2748 -33.3156 82.9742 28.6623 151.6215 -92.0887 -0.0576 178.5697 -179.7623 -1.135 -125.4371 103.9355 -10.0014 55.7981 -74.8294 171.2338 51.2235 -178.3233 -59.5861 171.017 -58.5298 60.2074 -68.9254 61.5278 -179.735 66.6135 -64.7263 176.1416 -172.8686 55.7916 -63.3405 -53.2158 175.4444 56.3123 128.6863 10.9171 -108.9373 -108.2112 134.0196 14.1652 8.3128 -109.4565 130.6892 -105.9486 137.6065 16.0841 133.6787 17.2337 -104.2887 17.7977 -98.6473 139.8303 -31.9811 84.6435 -155.7155 87.6726 -155.7028 -36.0617 -156.121 -39.4964 80.1447 -38.1227 -161.809 78.5624 79.9694 -43.7169 -163.3454 -162.8401 73.4736 -46.1549 45.1063 169.4719 -71.9791 -72.3167 52.0489 170.5979 169.5327 -66.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.086213 0.000000 2.148460 1.390787 0.000000 2.150237 1.395270 2.420092 0.000000 3.427283 2.452576 1.405417 2.858144 0.000000 2.455336 2.138755 1.086575 3.395228 2.148245 0.000000 3.385051 2.400920 2.780023 1.389007 2.477838 3.866361 0.000000 2.486156 2.161247 3.405697 1.084901 3.943039 4.290992 2.149034 0.000000 3.811706 2.725535 2.351081 2.384781 1.397515 3.345881 1.390421 3.375118 0.000000 4.289316 3.390945 3.866545 2.152173 3.454116 4.952933 1.086607 2.481084 2.166673 0.000000 6.082864 5.024547 4.697601 4.342887 3.546667 5.608229 3.029701 5.054637 2.488274 2.876624 0.000000 5.875335 4.870377 4.517215 4.323524 3.480723 5.359162 3.199353 5.048739 2.657125 3.226776 1.089238 0.000000 7.109648 6.039584 5.591647 5.402162 4.330594 6.436324 4.066458 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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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27253 0.49540 0.02963 -0.04178 0.01266 0.00579 0.00587 1.10443 0.88467 0.23455 0.22446 0.17806 0.75637 0.52585 0.51244 0.44415 0.45449 0.23469 0.19659 0.32866 0.23937 0.05398 -0.00759 0.01445 0.00672 0.00790 0.00913 0.01842 0.01698 1.10443 0.88468 0.23737 0.21982 0.17877 0.75596 0.52878 0.50671 0.44470 0.45614 0.17634 0.28820 0.35521 -0.19911 0.05542 0.12315 0.02233 0.00436 0.01094 0.00650 0.02049 0.01676 1.10438 0.88473 0.23188 0.22459 0.18365 0.75248 0.52172 0.51357 0.45650 0.45135 0.22763 0.22889 0.33849 0.19443 0.07539 -0.00891 0.02823 0.00647 0.00920 0.00760 0.01538 0.01980 1.10461 0.88455 0.24574 0.21623 0.15910 0.76585 0.55912 0.50115 0.40380 0.46261 0.25810 0.19420 0.27608 -0.11165 -0.09007 -0.11552 -0.08120 0.00652 0.00970 0.01019 0.02046 0.01216 0.27344 0.48548 0.05289 -0.02860 0.00425 0.01314 0.00744 1.10436 0.88467 0.23912 0.22003 0.18365 0.75173 0.53274 0.50332 0.45530 0.44050 0.16152 0.25301 0.35370 0.01747 -0.07716 0.03829 0.06309 0.00427 0.01365 0.00636 0.01703 0.01647 0.27235 0.49349 0.02598 -0.04434 0.01098 0.00752 0.00625 1.10447 0.88462 0.18923 0.23645 0.20418 0.75193 0.45861 0.53097 0.49787 0.43344 0.07811 0.23866 0.35820 0.03265 0.33465 -0.11947 -0.13550 0.00954 0.01414 0.00970 0.02582 0.02773 0.27205 0.49175 0.04964 -0.02610 0.00451 0.01298 0.00779 1.10436 0.88484 0.22869 0.18415 0.22514 0.73958 0.53855 0.45813 0.53239 0.52042 0.33531 0.16587 0.32102 0.06350 0.01650 -0.04147 -0.00868 0.01364 0.00468 0.01189 0.01573 0.01102 0.27030 0.47010 0.00296 -0.00344 0.00508 0.00320 0.01342 0.27117 0.47500 0.01940 0.00022 0.01318 0.00374 0.00475 0.27194 0.47188 0.02944 0.00498 0.00737 0.00832 0.00619 1.10438 0.88480 0.22898 0.23465 0.17323 0.74171 0.53913 0.55028 0.43825 0.51695 0.32884 0.35281 0.13641 0.09619 0.03556 -0.01447 -0.03778 0.02013 0.00987 0.01003 0.01067 0.00624 0.27160 0.47151 0.02138 0.00228 0.00767 0.00826 0.00564 0.27125 0.47567 0.02462 -0.00091 0.01300 0.00541 0.00327 0.26979 0.46465 0.01916 0.02294 0.00495 0.01363 0.00378 1.09540 0.89599 0.26688 0.26434 0.25560 0.85845 0.62071 0.61382 0.60210 0.66921 0.39969 0.39603 0.38436 -0.49829 0.02158 -0.06756 -0.06447 0.00808 0.00774 0.00784 0.00642 0.00799 0.26099 0.57953 0.26729 -0.06446 0.00554 0.00349 0.00323 0.24458 0.38065 0.07960 0.08194 0.01245 0.02445 0.01380 1.13195 0.85498 0.15194 0.16397 0.17046 0.58804 0.34886 0.38318 0.39262 0.18634 0.11130 0.16262 0.14454 0.11731 0.05882 0.13386 0.02184 0.02523 0.01261 0.02601 0.01350 0.03100 1.10436 0.88496 0.20675 0.20727 0.21936 0.72985 0.48858 0.50550 0.51714 0.51230 0.35346 0.28187 0.37987 -0.05726 0.00128 -0.01098 0.00017 0.00747 0.01098 0.00861 0.01190 0.00564 1.10439 0.88491 0.20694 0.20800 0.21661 0.73222 0.48930 0.50357 0.50997 0.50247 0.34757 0.29158 0.36677 -0.02342 0.02767 -0.05048 0.01036 0.00970 0.00872 0.00812 0.01313 0.00547 1.10438 0.88500 0.21302 0.21102 0.20779 0.73640 0.50539 0.50731 0.50473 0.47535 0.33177 0.28265 0.23392 0.10941 0.01264 0.01930 0.00789 0.01440 0.00723 0.01531 0.01705 0.00646 0.27339 0.48556 0.11411 -0.01402 0.01138 0.00542 0.00658 0.27320 0.48807 0.08080 -0.02151 0.00747 0.00614 0.00973 1.10438 0.88497 0.21268 0.21043 0.20878 0.73566 0.50584 0.50425 0.50570 0.48864 0.32733 0.28761 0.24799 0.04466 -0.01262 0.01308 -0.01327 0.01431 0.00722 0.01561 0.01727 0.00669 0.27303 0.48756 0.08389 0.01548 0.01160 0.00532 0.00577 0.27358 0.48552 0.11478 -0.00388 0.00695 0.00590 0.01019 0.27434 0.48907 0.07734 -0.00183 0.01215 0.00457 0.00457 0.27450 0.49176 0.07535 -0.01020 0.00568 0.00926 0.00683 0.27440 0.49043 0.07139 -0.02367 0.00571 0.00917 0.00686 0.27431 0.48719 0.08097 0.00351 0.01213 0.00456 0.00453 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.219898 -0.438760 -0.197968 -0.467471 0.308276 0.191969 -0.183120 0.227773 -0.166005 0.187377 -0.325254 0.238387 0.212534 0.199886 -0.366834 0.211671 0.207687 0.201101 0.248089 -0.055611 0.162531 -0.230971 -0.369098 -0.373574 -0.408403 0.117580 0.156099 -0.317178 0.117339 0.106961 0.139782 0.146810 0.165710 0.132788 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.350322 -0.339164 -0.335722 -0.320904 -0.296553 0.031978 0.046125 0.046490 0.050707 0.052022 1.083803 1.299160 1.210188 1.163071 1.215772 0.163138 0.692296 0.641422 0.136033 0.160670 5.462473317103D+02 0.5417 -8.9801 3.8121 9.7708 -78.4613 -104.5140 -92.5197 -53.1958 22.8560 2.9813 13.3704 -12.6823 -0.6881 -53.1958 22.8560 2.9813 -1168.1949 -461.9297 95.4877 -519.5078 -438.7765 160.6549 -435.1564 -144.0694 40.5050 26.7499 -12603.1694 -3743.0940 -734.6540 -3863.4022 1160.4934 -2511.3570 427.7201 450.6331 412.2290 -3375.7391 -2405.2429 -741.3205 300.2455 215.0369 -778.0131 0 -548.8646401 4.356E-9 1.001E-6 9.9405536,-9.4290049,-0.5115487,-39.5497405,16.9928913,2.2165061 C01 [X(C12H20B1N1)] 0.2131282 -3.5330403 1.4997977 0.000000310 -0.000001353 -0.000002901 0.000000156 -0.000001019 -0.000002299 0.000000458 -0.000000542 -0.000001482 0.000000184 -0.000001206 -0.000002330 0.000000443 0.000000201 -0.000000484 0.000000232 -0.000000589 -0.000001362 0.000000411 -0.000000955 -0.000001460 0.000000381 -0.000001537 -0.000003050 0.000000666 -0.000000300 -0.000000670 0.000000404 -0.000000847 -0.000001527 0.000001185 0.000000548 0.000000291 0.000001869 0.000000449 0.000000052 0.000001159 0.000000727 0.000000980 0.000001049 0.000000067 -0.000000237 -0.000000765 0.000000076 0.000000376 -0.000000975 -0.000000306 -0.000000046 -0.000000777 0.000000410 0.000001199 -0.000001388 0.000000035 0.000000472 0.000000485 0.000000364 0.000000027 0.000000597 0.000000608 0.000001161 -0.000000015 0.000000241 0.000001069 0.000000107 0.000000294 0.000000477 0.000000677 0.000000263 0.000000652 -0.000001323 0.000000166 0.000000923 -0.000000433 0.000000556 0.000001257 0.000000852 0.000000301 0.000000022 0.000001462 0.000000888 0.000001088 -0.000000949 0.000000117 0.000000918 -0.000001303 0.000000590 0.000001691 -0.000001592 -0.000000144 0.000000597 -0.000000244 0.000001006 0.000002022 -0.000000126 0.000000614 0.000001099 -0.000002030 0.000000291 0.000001346 -0.000001169 -0.000000016 0.000000125 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8686,1.3721,-.7866;1.8554,.9834,-.5576;2.9817,1.7368,-.8618;1.98,-.269,.0402;4.2847,1.2913,-.5877;2.8508,2.7088,-1.3262;3.2459,-.755,.3318;1.1027,-.8591,.2777;4.3431,.0329,.0121;3.3621,-1.7259,.8023;6.0432,-1.765,-.2292;5.816,-1.7523,-1.2935;7.1054,-1.9525,-.0743;5.4575,-2.5373,.2672;6.0146,-.3323,1.7847;5.382,-1.0261,2.338;7.0661,-.5728,1.9414;5.8135,.6907,2.0975;5.7051,-.4388,.3371;6.618,1.4241,-.9715;6.2829,.2899,-.1647;5.6249,2.1906,-.8295;5.5607,3.2227,-2.1109;5.8792,3.2073,.4587;5.9765,4.5911,-1.5367;4.5431,3.3019,-2.5178;6.1952,2.9317,-2.9554;5.4758,4.5864,-.0892;6.9423,3.2353,.7355;5.3232,2.9603,1.3732;7.0717,4.673,-1.5281;5.5986,5.445,-2.1119;5.8632,5.4282,.4978;4.3805,4.6751,-.0903; Gaussian 16 GINC-IRENE3822 ZOUBRITL Me_5cyclo-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,2,4,25,28,3,7,23,24,5,9,22,19/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.8686,1.3721,-.7866;1.8554,.9834,-.5576;2.9817,1.7368,-.8618;1.98,-.269,.0402;4.2847,1.2913,-.5877;2.8508,2.7088,-1.3262;3.2459,-.755,.3318;1.1027,-.8591,.2777;4.3431,.0329,.0121;3.3621,-1.7259,.8023;6.0432,-1.765,-.2292;5.816,-1.7523,-1.2935;7.1054,-1.9525,-.0743;5.4575,-2.5373,.2672;6.0146,-.3323,1.7847;5.382,-1.0261,2.338;7.0661,-.5728,1.9414;5.8135,.6907,2.0975;5.7051,-.4388,.3371;6.618,1.4241,-.9715;6.2829,.2899,-.1647;5.6249,2.1906,-.8295;5.5607,3.2227,-2.1109;5.8792,3.2073,.4587;5.9765,4.5911,-1.5367;4.5431,3.3019,-2.5178;6.1952,2.9317,-2.9554;5.4758,4.5864,-.0892;6.9423,3.2353,.7355;5.3232,2.9603,1.3732;7.0717,4.673,-1.5281;5.5986,5.445,-2.1119;5.8632,5.4282,.4978;4.3805,4.6751,-.0903; Me_5cyclo-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.085 1.3887 1.3933 1.4041 1.0852 1.387 1.0837 1.3952 1.632 1.3881 1.0852 1.4775 1.0883 1.0897 1.089 1.4812 1.0897 1.09 1.0885 1.4841 1.0568 1.2625 1.6466 1.6606 1.5412 1.0988 1.0957 1.5378 1.0989 1.0984 1.5317 1.0983 1.0967 1.097 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.7999 119.5962 120.6039 122.527 118.8104 118.6623 119.1309 120.741 120.128 114.139 123.9408 121.7557 118.2992 120.1612 121.539 125.2999 114.9041 119.7832 110.1541 109.986 108.4088 109.7164 108.7977 109.7515 110.2757 110.1953 109.1782 110.1331 109.0006 108.0102 114.3425 112.573 100.337 112.9283 108.1196 107.4388 109.1548 115.3819 110.3779 108.8847 109.7865 103.0531 104.8401 111.6871 114.2535 108.8956 111.5137 105.6605 103.448 111.052 115.5066 108.7039 111.4344 106.6005 105.1362 109.7628 113.7615 108.592 112.67 106.8423 104.6936 113.8839 109.5255 112.8217 108.944 106.9011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 179.8369 0.046 -0.1489 -179.9398 -179.8376 0.0643 0.1482 -179.9499 0.0445 -175.3559 179.8357 4.4353 -0.0489 179.66 -179.9515 -0.2425 0.0595 -178.6269 175.5721 -3.1144 -156.2748 -33.3156 82.9742 28.6623 151.6215 -92.0887 -0.0576 178.5697 -179.7623 -1.135 -125.4371 103.9355 -10.0014 55.7981 -74.8294 171.2338 51.2235 -178.3233 -59.5861 171.017 -58.5298 60.2074 -68.9254 61.5278 -179.735 66.6135 -64.7263 176.1416 -172.8686 55.7916 -63.3405 -53.2158 175.4444 56.3123 128.6863 10.9171 -108.9373 -108.2112 134.0196 14.1652 8.3128 -109.4565 130.6892 -105.9486 137.6065 16.0841 133.6787 17.2337 -104.2887 17.7977 -98.6473 139.8303 -31.9811 84.6435 -155.7155 87.6726 -155.7028 -36.0617 -156.121 -39.4964 80.1447 -38.1227 -161.809 78.5624 79.9694 -43.7169 -163.3454 -162.8401 73.4736 -46.1549 45.1063 169.4719 -71.9791 -72.3167 52.0489 170.5979 169.5327 -66.1018 52.4473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00160 0.00317 0.00375 0.00402 0.00726 0.01295 0.01433 0.01632 0.01708 0.01758 0.01905 0.02196 0.02535 0.02660 0.02715 0.03048 0.03071 0.03448 0.03619 0.03648 0.03844 0.03923 0.03992 0.04385 0.04584 0.04705 0.04764 0.04818 0.04844 0.05010 0.05144 0.05315 0.05555 0.06024 0.06128 0.06557 0.06847 0.08225 0.08269 0.09180 0.09508 0.11058 0.11731 0.12241 0.12616 0.13199 0.13775 0.14993 0.15106 0.15732 0.16481 0.16868 0.17327 0.17814 0.18099 0.18328 0.18773 0.19410 0.19477 0.20601 0.21138 0.21673 0.22884 0.25007 0.25668 0.26854 0.27047 0.28564 0.32018 0.32169 0.32256 0.32392 0.32536 0.32749 0.32978 0.33090 0.33192 0.33494 0.34811 0.34902 0.34982 0.35075 0.35221 0.35576 0.35818 0.35914 0.36047 0.36092 0.36363 0.38766 0.42119 0.46189 0.48126 0.51396 0.72859 Angle between quadratic step and forces= 80.23 degrees. 1 2 0.00004669 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.05037 2.62435 2.63295 2.65336 2.05068 2.62100 2.04781 2.63659 3.08402 2.62319 2.05068 2.79215 2.05662 2.05919 2.05790 2.79900 2.05933 2.05983 2.05699 2.80460 1.99708 2.38581 3.11163 3.13812 2.91244 2.07640 2.07052 2.90607 2.07663 2.07567 2.89451 2.07549 2.07242 2.07300 2.07652 2.09090 2.08735 2.10493 2.13850 2.07363 2.07105 2.07923 2.10733 2.09663 1.99210 2.16318 2.12504 2.06471 2.09721 2.12126 2.18690 2.00545 2.09061 1.92255 1.91962 1.89209 1.91491 1.89888 1.91553 1.92467 1.92327 1.90552 1.92219 1.90242 1.88513 1.99565 1.96477 1.75121 1.97097 1.88704 1.87516 1.90511 2.01379 1.92646 1.90040 1.91614 1.79862 1.82980 1.94931 1.99410 1.90059 1.94628 1.84412 1.80551 1.93822 2.01597 1.89724 1.94490 1.86053 1.83497 1.91572 1.98551 1.89529 1.96646 1.86475 1.82725 1.98765 1.91158 1.96911 1.90143 1.86578 3.13875 0.00080 -0.00260 -3.14054 -3.13876 0.00112 0.00259 -3.14072 0.00078 -3.06054 3.13873 0.07741 -0.00085 3.13566 -3.14075 -0.00423 0.00104 -3.11763 3.06431 -0.05436 -2.72751 -0.58147 1.44817 0.50025 2.64630 -1.60725 -0.00101 3.11663 -3.13744 -0.01981 -2.18929 1.81402 -0.17456 0.97386 -1.30602 2.98859 0.89402 -3.11233 -1.03997 2.98481 -1.02154 1.05082 -1.20298 1.07386 -3.13697 1.16262 -1.12969 3.07425 -3.01713 0.97375 -1.10550 -0.92879 3.06208 0.98284 2.24600 0.19054 -1.90131 -1.88864 2.33908 0.24723 0.14509 -1.91038 2.28096 -1.84915 2.40169 0.28072 2.33313 0.30079 -1.82018 0.31063 -1.72172 2.44050 -0.55818 1.47731 -2.71775 1.53018 -2.71753 -0.62940 -2.72483 -0.68934 1.39879 -0.66537 -2.82410 1.37117 1.39573 -0.76300 -2.85092 -2.84210 1.28236 -0.80556 0.78725 2.95784 -1.25627 -1.26216 0.90842 2.97750 2.95890 -1.15369 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 2.05037 2.62435 2.63295 2.65336 2.05068 2.62100 2.04781 2.63659 3.08402 2.62319 2.05068 2.79215 2.05663 2.05919 2.05790 2.79900 2.05933 2.05983 2.05699 2.80460 1.99708 2.38581 3.11163 3.13812 2.91244 2.07640 2.07052 2.90607 2.07663 2.07567 2.89451 2.07549 2.07242 2.07300 2.07652 2.09090 2.08735 2.10493 2.13850 2.07363 2.07105 2.07923 2.10733 2.09663 1.99210 2.16318 2.12503 2.06471 2.09721 2.12126 2.18690 2.00545 2.09061 1.92255 1.91962 1.89209 1.91491 1.89888 1.91553 1.92467 1.92327 1.90552 1.92219 1.90242 1.88513 1.99565 1.96477 1.75121 1.97097 1.88704 1.87516 1.90510 2.01380 1.92647 1.90039 1.91613 1.79862 1.82980 1.94931 1.99410 1.90058 1.94628 1.84413 1.80551 1.93822 2.01597 1.89724 1.94490 1.86053 1.83497 1.91572 1.98551 1.89529 1.96646 1.86475 1.82725 1.98765 1.91158 1.96911 1.90143 1.86578 3.13875 0.00080 -0.00260 -3.14054 -3.13876 0.00112 0.00259 -3.14072 0.00078 -3.06054 3.13873 0.07741 -0.00085 3.13566 -3.14075 -0.00423 0.00104 -3.11763 3.06432 -0.05435 -2.72747 -0.58144 1.44822 0.50028 2.64632 -1.60721 -0.00100 3.11663 -3.13744 -0.01981 -2.18929 1.81401 -0.17456 0.97386 -1.30602 2.98859 0.89401 -3.11233 -1.03998 2.98480 -1.02154 1.05081 -1.20298 1.07386 -3.13697 1.16262 -1.12969 3.07425 -3.01713 0.97374 -1.10550 -0.92880 3.06208 0.98283 2.24606 0.19060 -1.90125 -1.88859 2.33914 0.24728 0.14513 -1.91032 2.28100 -1.84921 2.40163 0.28066 2.33308 0.30073 -1.82023 0.31058 -1.72177 2.44046 -0.55821 1.47728 -2.71778 1.53014 -2.71756 -0.62943 -2.72486 -0.68938 1.39876 -0.66534 -2.82408 1.37120 1.39576 -0.76298 -2.85089 -2.84207 1.28238 -0.80553 0.78726 2.95785 -1.25627 -1.26216 0.90843 2.97750 2.95891 -1.15369 0.91538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000226 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.610798e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 28 31 32 33 34 1.085 1.3887 1.3933 1.4041 1.0852 1.387 1.0837 1.3952 1.632 1.3881 1.0852 1.4775 1.0883 1.0897 1.089 1.4812 1.0897 1.09 1.0885 1.4841 1.0568 1.2625 1.6466 1.6606 1.5412 1.0988 1.0957 1.5378 1.0989 1.0984 1.5317 1.0983 1.0967 1.097 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.7999 119.5962 120.6039 122.527 118.8104 118.6623 119.1309 120.741 120.128 114.139 123.9408 121.7557 118.2992 120.1612 121.539 125.2999 114.9041 119.7832 110.1541 109.986 108.4088 109.7164 108.7977 109.7515 110.2757 110.1953 109.1782 110.1331 109.0006 108.0102 114.3425 112.573 100.337 112.9283 108.1196 107.4388 109.1548 115.3819 110.3779 108.8847 109.7865 103.0531 104.8401 111.6871 114.2535 108.8956 111.5137 105.6605 103.448 111.052 115.5066 108.7039 111.4344 106.6005 105.1362 109.7628 113.7615 108.592 112.67 106.8423 104.6936 113.8839 109.5255 112.8217 108.944 106.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 179.8369 0.046 -0.1489 -179.9398 -179.8376 0.0643 0.1482 -179.9499 0.0445 -175.3559 179.8357 4.4353 -0.0489 179.66 -179.9515 -0.2425 0.0595 -178.6269 175.5721 -3.1144 -156.2748 -33.3156 82.9742 28.6623 151.6215 -92.0887 -0.0576 178.5697 -179.7623 -1.135 -125.4371 103.9355 -10.0014 55.7981 -74.8294 171.2338 51.2235 -178.3233 -59.5861 171.017 -58.5298 60.2074 -68.9254 61.5278 -179.735 66.6135 -64.7263 176.1416 -172.8686 55.7916 -63.3405 -53.2158 175.4444 56.3123 128.6863 10.9171 -108.9373 -108.2112 134.0196 14.1652 8.3128 -109.4565 130.6892 -105.9486 137.6065 16.0841 133.6787 17.2337 -104.2887 17.7977 -98.6473 139.8303 -31.9811 84.6435 -155.7155 87.6726 -155.7028 -36.0617 -156.121 -39.4964 80.1447 -38.1227 -161.809 78.5624 79.9694 -43.7169 -163.3454 -162.8401 73.4736 -46.1549 45.1063 169.4719 -71.9791 -72.3167 52.0489 170.5979 169.5327 -66.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.085011 0.000000 2.145588 1.388746 0.000000 2.147505 1.393296 2.416617 0.000000 3.422784 2.448888 1.404097 2.853095 0.000000 2.450944 2.135119 1.085174 3.390075 2.147267 0.000000 3.380327 2.397175 2.775544 1.386975 2.472225 3.860464 0.000000 2.483115 2.158502 3.401136 1.083655 3.936746 4.284699 2.146351 0.000000 3.808295 2.723325 2.349562 2.382454 1.395225 3.343410 1.388132 3.371377 0.000000 4.282486 3.385247 3.860655 2.147962 3.447750 4.945619 1.085175 2.476130 2.163425 0.000000 6.076829 5.019849 4.694223 4.338207 3.544255 5.604423 3.026507 5.048338 2.486189 2.872978 0.000000 5.873239 4.869463 4.515923 4.323619 3.479431 5.356741 3.200259 5.047920 2.657275 3.227230 1.088319 0.000000 7.103313 6.034491 5.588937 5.395982 4.329217 6.434007 4.061344 6.111545 3.402884 3.851228 1.089674 1.785786 0.000000 6.119782 5.104003 5.066822 4.158126 4.094465 6.070894 2.841159 4.666979 2.813046 2.309904 1.088992 1.783397 1.781561 0.000000 5.999776 4.951376 4.525915 4.396032 3.355129 5.379197 3.155193 5.164734 2.463592 3.153221 2.471697 3.395733 2.696414 2.734080 0.000000 5.990454 4.985969 4.861528 4.174593 3.890278 5.812355 2.943061 4.752375 2.758754 2.632152 2.752032 3.728721 3.105970 2.564708 1.089749 0.000000 7.045094 5.984829 5.465795 5.438347 4.196113 6.262175 4.149505 6.197727 3.391740 4.043174 2.679466 3.663153 2.443007 3.041422 1.090017 1.788563 0.000000 5.764879 4.775094 4.227416 4.455227 3.147721 4.957020 3.435159 5.282461 2.635045 3.677877 3.390705 4.179353 3.656798 3.727855 1.088514 1.786456 1.785999 0.000000 5.285178 4.200356 3.686143 3.740731 2.421980 4.562994 2.479438 4.621864 1.477543 2.713429 1.481168 2.096761 2.102710 2.114225 1.484131 2.110169 2.108121 2.094395 0.000000 5.752595 4.800837 3.651433 5.039965 2.368433 3.996006 4.221204 6.098540 2.842232 4.865236 3.324429 3.291849 3.527625 4.309765 3.323571 4.299336 3.559976 3.256415 2.452856 0.000000 5.556302 4.498695 3.671218 4.343914 2.274791 4.356549 3.249951 5.324530 1.964779 3.678361 2.069863 2.379639 2.390206 2.976774 2.063875 2.967708 2.406953 2.344950 1.056810 1.431632 0.000000 4.826376 3.967409 2.682110 4.482300 1.631992 2.865458 3.960409 5.565664 2.647038 4.808563 4.022669 3.974662 4.464004 4.856311 3.653890 4.520965 4.170239 3.294311 2.877682 1.262516 2.118348 0.000000 5.214733 4.599555 3.227879 5.444232 2.771005 2.867562 5.210259 6.499197 4.020455 6.148923 5.352597 5.048112 5.772039 6.232441 5.293358 6.154402 5.752614 4.917854 4.406806 2.377174 3.593071 1.646603 0.000000 5.479479 4.708462 3.507393 5.240565 2.703413 3.550413 4.759254 6.275605 3.554672 5.548952 5.022332 5.260361 5.330212 5.763265 3.782300 4.658443 4.230376 3.003920 3.652288 2.402300 3.010434 1.660621 2.589229 0.000000 6.084033 5.563997 4.191885 6.486866 3.827794 3.654776 6.287217 7.533344 5.083731 7.225781 6.489574 6.350112 6.799455 7.371465 5.939193 6.849863 6.320633 5.333645 5.374513 3.280417 4.525128 2.527159 1.541197 2.430221 0.000000 4.496981 4.054811 2.762230 5.085642 2.799053 2.152995 5.124593 6.079896 4.138441 6.139804 5.758579 5.353859 6.335998 6.533661 5.821043 6.558547 6.423641 5.452839 4.847022 3.197249 4.199523 2.292557 1.098786 3.263974 2.163202 0.000000 5.958829 5.327151 4.017131 6.081531 3.456427 3.726705 5.752873 7.124324 4.543032 6.621200 5.432676 4.984490 5.743244 6.390553 5.758053 6.659249 6.084281 5.540735 4.737206 2.527330 3.843757 2.322496 1.095673 3.439705 2.194156 1.748654 0.000000 5.660744 5.129155 3.864945 5.984312 3.539080 3.456292 5.803496 6.993700 4.693351 6.716273 6.378264 6.461062 6.738968 7.132687 5.291131 6.115624 5.767989 4.480234 5.048499 3.476153 4.372330 2.512047 2.440127 1.537825 1.531708 2.901408 3.386882 0.000000 6.532847 5.711389 4.525899 6.114589 3.548684 4.611747 5.454310 7.146654 4.187441 6.118554 5.171326 5.501075 5.253218 5.978936 3.832735 4.812745 3.996382 3.099124 3.897293 2.509940 3.149724 2.297016 3.164017 1.098903 2.816738 4.042876 3.778023 2.157853 0.000000 5.199038 4.434122 3.460442 4.835489 2.776492 3.669108 4.382146 5.796550 3.373792 5.112001 5.041284 5.437121 5.422828 5.609387 3.389533 4.101969 3.980364 2.432342 3.573959 3.087726 3.227569 2.352668 3.501930 1.098399 3.399078 3.983058 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6.694724 7.165914 7.301142 5.591082 6.277238 6.235406 4.766070 5.299916 4.043761 4.780643 2.875363 2.754074 2.168398 2.155555 2.793725 3.813293 1.098848 3.052497 2.443524 3.051230 2.482638 1.764007 0.000000 0.9589990 0.5098775 0.3945013 1 -548.864640053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.25D+01 3.10D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 6.49D+00 3.22D-01. 102 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.40D-01 4.25D-02. 102 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.26D-03 3.90D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.11D-05 2.54D-04. 102 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.64D-08 2.42D-05. 101 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.91D-10 1.50D-06. 29 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 2.78D-12 1.09D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.00D-09 XBig12= 1.45D-14 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 745 with 105 vectors. Isotropic polarizability for W= 0.000000 187.31 Bohr**3. 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0.23866 0.35820 0.03265 0.33465 -0.11947 -0.13550 0.00954 0.01414 0.00970 0.02582 0.02773 0.27205 0.49175 0.04964 -0.02610 0.00451 0.01298 0.00779 1.10436 0.88484 0.22869 0.18415 0.22514 0.73958 0.53855 0.45813 0.53239 0.52042 0.33531 0.16587 0.32102 0.06350 0.01650 -0.04147 -0.00868 0.01364 0.00468 0.01189 0.01573 0.01102 0.27030 0.47010 0.00296 -0.00344 0.00508 0.00320 0.01342 0.27117 0.47500 0.01940 0.00022 0.01318 0.00374 0.00475 0.27194 0.47188 0.02944 0.00498 0.00737 0.00832 0.00619 1.10438 0.88480 0.22898 0.23465 0.17323 0.74171 0.53913 0.55028 0.43825 0.51695 0.32884 0.35281 0.13641 0.09619 0.03556 -0.01447 -0.03778 0.02013 0.00987 0.01003 0.01067 0.00624 0.27160 0.47151 0.02138 0.00228 0.00767 0.00826 0.00564 0.27125 0.47567 0.02462 -0.00091 0.01300 0.00541 0.00327 0.26979 0.46465 0.01916 0.02294 0.00495 0.01363 0.00378 1.09540 0.89599 0.26688 0.26434 0.25560 0.85845 0.62071 0.61382 0.60210 0.66921 0.39969 0.39603 0.38436 -0.49829 0.02158 -0.06756 -0.06447 0.00808 0.00774 0.00784 0.00642 0.00799 0.26099 0.57953 0.26729 -0.06446 0.00554 0.00349 0.00323 0.24458 0.38065 0.07960 0.08194 0.01245 0.02445 0.01380 1.13195 0.85498 0.15194 0.16397 0.17046 0.58804 0.34886 0.38318 0.39262 0.18634 0.11130 0.16262 0.14454 0.11731 0.05882 0.13386 0.02184 0.02523 0.01261 0.02601 0.01350 0.03100 1.10436 0.88496 0.20675 0.20727 0.21936 0.72985 0.48858 0.50550 0.51714 0.51230 0.35346 0.28187 0.37987 -0.05726 0.00128 -0.01098 0.00017 0.00747 0.01098 0.00861 0.01190 0.00564 1.10439 0.88491 0.20694 0.20800 0.21661 0.73222 0.48930 0.50357 0.50997 0.50247 0.34757 0.29158 0.36677 -0.02342 0.02767 -0.05048 0.01036 0.00970 0.00872 0.00812 0.01313 0.00547 1.10438 0.88500 0.21302 0.21102 0.20779 0.73640 0.50539 0.50731 0.50473 0.47535 0.33177 0.28265 0.23392 0.10941 0.01264 0.01930 0.00789 0.01440 0.00723 0.01531 0.01705 0.00646 0.27339 0.48556 0.11411 -0.01402 0.01138 0.00542 0.00658 0.27320 0.48807 0.08080 -0.02151 0.00747 0.00614 0.00973 1.10438 0.88497 0.21268 0.21043 0.20878 0.73566 0.50584 0.50425 0.50570 0.48864 0.32733 0.28761 0.24799 0.04466 -0.01262 0.01308 -0.01327 0.01431 0.00722 0.01561 0.01727 0.00669 0.27303 0.48756 0.08389 0.01548 0.01160 0.00532 0.00577 0.27358 0.48552 0.11478 -0.00388 0.00695 0.00590 0.01019 0.27434 0.48907 0.07734 -0.00183 0.01215 0.00457 0.00457 0.27450 0.49176 0.07535 -0.01020 0.00568 0.00926 0.00683 0.27440 0.49043 0.07139 -0.02367 0.00571 0.00917 0.00686 0.27431 0.48719 0.08097 0.00351 0.01213 0.00456 0.00453 Mulliken charges: 1 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 H C C C C H C H C H C H H H C H H H N H H B C C C H H C H H H H H H 0.219898 -0.438760 -0.197968 -0.467471 0.308276 0.191969 -0.183120 0.227773 -0.166005 0.187377 -0.325254 0.238387 0.212534 0.199886 -0.366834 0.211671 0.207687 0.201101 0.248089 -0.055611 0.162531 -0.230971 -0.369098 -0.373574 -0.408403 0.117580 0.156099 -0.317178 0.117339 0.106961 0.139782 0.146810 0.165710 0.132788 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 28 C C C C C C C C N B C C C C -0.218862 -0.005999 -0.239699 0.308276 0.004257 -0.166005 0.325552 0.253625 0.410620 -0.286583 -0.095419 -0.149274 -0.121811 -0.018680 0.00000 200.154 9.747 207.784 3.807 -23.487 154.006 191.277 2.717 187.237 2.437 -18.894 152.866 -14.5345 -7.9710 -0.0005 -0.0004 -0.0003 9.5047 32.3154 49.2845 79.1367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8268 49.1477 79.0501 88.3209 132.7701 176.5667 199.5859 224.9088 243.5975 259.0495 291.5937 309.2232 360.9846 374.1408 482.6733 499.1883 519.8454 561.2295 576.8477 592.6747 602.8439 692.5180 755.2372 765.7312 775.8098 789.7051 825.2804 854.6890 884.4903 897.5872 901.7801 913.1964 955.0445 960.0375 976.1193 993.8187 1020.2944 1027.8449 1041.2178 1048.4313 1064.9425 1080.7971 1087.1997 1100.8875 1144.2217 1159.3267 1171.1380 1190.4507 1203.6257 1206.7276 1222.8230 1242.5309 1262.6405 1282.1374 1284.1637 1292.0564 1312.5284 1328.4946 1332.2118 1343.9651 1449.0418 1453.5019 1466.9135 1472.4162 1481.6917 1485.5868 1489.9335 1490.6995 1492.4202 1504.9887 1509.7907 1514.9858 1529.8034 1546.0083 1638.2414 1675.1097 2061.6532 2875.9132 2997.8036 3006.4304 3008.5115 3013.2259 3037.1422 3050.0826 3055.4008 3066.8110 3076.6709 3083.0176 3172.7534 3175.9896 3179.6856 3185.6294 3187.2504 3189.6623 3196.6141 3212.8138 2.6773 3.2496 2.5650 2.9581 3.1952 2.9407 1.0869 2.6033 2.3057 1.3085 1.8537 2.4743 3.1679 3.4693 2.3018 2.5589 3.0195 2.7423 3.2211 2.8117 3.5916 3.7802 1.7101 1.6309 3.8956 2.2297 2.0178 2.0545 1.5543 1.7444 2.5310 1.8909 2.9637 1.5402 1.4004 1.7180 1.3360 1.4725 1.5859 1.8045 1.8148 1.6685 1.2159 2.8072 1.6935 1.8836 1.5722 1.1907 1.5873 2.2459 1.4983 1.4741 1.4367 1.5696 1.3439 1.5368 1.5879 1.9733 1.9705 1.3895 1.1864 1.3091 1.0886 1.1096 1.0943 1.1504 1.0893 1.1046 1.9365 1.1285 1.0653 1.1930 1.6002 1.1441 5.2815 5.7944 1.0757 1.0866 1.0580 1.0612 1.0638 1.0718 1.0988 1.0953 1.0995 1.1014 1.0316 1.0324 1.1074 1.1051 1.0868 1.0953 1.1069 1.1025 1.0937 1.0981 0.0016 0.0046 0.0094 0.0136 0.0332 0.0540 0.0255 0.0776 0.0806 0.0517 0.0929 0.1394 0.2432 0.2861 0.3160 0.3757 0.4808 0.5089 0.6315 0.5819 0.7690 1.0681 0.5747 0.5634 1.3814 0.8193 0.8097 0.8843 0.7164 0.8280 1.2127 0.9291 1.5927 0.8364 0.7862 0.9998 0.8194 0.9166 1.0130 1.1686 1.2126 1.1483 0.8468 2.0045 1.3063 1.4916 1.2705 0.9942 1.3549 1.9269 1.3200 1.3409 1.3495 1.5202 1.3058 1.5116 1.6117 2.0519 2.0605 1.4787 1.4678 1.6295 1.3801 1.4173 1.4155 1.4958 1.4247 1.4463 2.5412 1.5060 1.4308 1.6133 2.2065 1.6111 8.3515 9.5795 2.6940 5.2952 5.6020 5.6513 5.6732 5.7338 5.9719 6.0036 6.0478 6.1034 5.7535 5.7818 6.5682 6.5676 6.4739 6.5491 6.6249 6.6088 6.5848 6.6785 0.4329 3.1510 0.5816 0.4716 3.5366 22.7162 0.0341 1.3085 2.5632 6.2393 1.2619 1.0699 1.1934 1.4819 4.2348 9.8707 7.2639 6.1362 8.1017 3.5384 1.2175 2.0547 35.3389 25.3819 1.5546 14.6921 2.5472 4.3372 4.0432 0.5962 0.9768 3.8268 18.1783 8.5283 0.3834 1.6277 3.9447 8.6401 0.6079 16.3949 13.4605 9.3435 1.1382 20.6858 8.9145 9.3424 5.1999 0.7407 4.3275 5.8157 63.5682 0.4308 57.5926 12.5270 17.8766 13.8204 99.1297 1.6075 3.3930 0.0095 25.1558 93.6678 1.8528 2.3436 7.0032 9.8810 6.9402 4.5871 6.8138 2.6238 17.7519 9.4228 81.0464 9.5397 14.5023 5.5932 695.3917 1061.1457 89.6744 53.3937 86.7674 41.2168 81.1078 126.9531 79.5932 150.5502 10.6558 12.2289 3.9327 12.3572 5.1482 1.3439 0.4408 3.8314 31.5810 20.5855 -0.07 -0.12 0.01 -0.05 -0.09 0.00 -0.08 -0.04 0.02 -0.01 -0.09 -0.02 -0.06 -0.01 0.01 -0.11 -0.04 0.03 0.01 -0.05 -0.02 0.01 -0.13 -0.03 -0.02 -0.01 -0.01 0.04 -0.06 -0.03 0.04 0.04 0.01 0.02 0.01 0.01 0.05 0.09 -0.00 0.08 0.02 0.04 -0.01 0.07 -0.01 0.01 0.06 -0.00 0.00 0.10 -0.01 -0.03 0.07 -0.03 -0.00 0.04 -0.01 -0.08 0.05 -0.03 -0.03 0.05 -0.02 -0.09 0.03 0.01 -0.10 0.04 0.02 -0.05 0.01 0.02 0.19 -0.04 -0.01 -0.14 0.22 0.17 -0.26 -0.05 -0.07 0.19 0.07 -0.01 -0.08 -0.14 0.13 -0.17 0.09 -0.03 0.21 -0.26 -0.02 0.36 0.03 -0.02 0.34 0.02 -0.02 0.21 0.27 -0.02 0.02 0.07 0.10 0.02 0.04 0.07 0.03 0.05 0.13 0.01 -0.01 -0.03 0.02 0.01 0.09 0.04 0.09 0.20 0.00 -0.05 -0.07 0.00 -0.02 -0.08 0.01 -0.03 -0.00 -0.01 -0.08 -0.14 0.00 -0.04 -0.08 0.00 0.01 -0.08 0.00 -0.05 -0.09 -0.00 -0.06 -0.11 -0.01 -0.13 -0.01 -0.02 -0.14 -0.04 -0.01 -0.14 -0.01 -0.00 -0.14 0.03 0.00 -0.06 -0.02 0.07 0.09 0.28 0.01 -0.03 0.03 0.01 0.04 0.13 0.06 -0.09 0.02 -0.13 0.18 0.05 0.05 -0.04 -0.10 0.07 -0.12 -0.02 0.09 -0.17 0.07 -0.06 0.13 -0.13 -0.16 0.20 0.16 -0.23 0.26 0.01 0.05 -0.06 -0.02 0.11 -0.09 -0.22 -0.10 0.18 -0.19 -0.06 0.15 -0.23 0.01 0.06 0.06 0.01 0.03 0.03 0.01 0.04 0.06 -0.00 -0.01 -0.06 0.01 0.00 0.02 0.02 0.07 0.13 -0.00 -0.04 -0.10 -0.00 -0.02 -0.09 0.00 -0.04 -0.06 -0.02 -0.07 -0.16 -0.06 -0.16 0.16 -0.23 -0.40 0.19 -0.04 -0.11 0.03 0.04 -0.07 0.42 0.07 0.18 -0.10 0.05 0.31 0.04 0.07 0.13 -0.10 0.16 0.24 -0.26 0.00 -0.05 -0.07 0.01 0.01 0.03 0.00 -0.13 -0.17 0.01 0.01 0.03 -0.00 0.00 0.02 0.00 0.02 0.02 -0.03 0.01 0.02 -0.00 -0.02 0.02 0.00 0.01 0.03 -0.02 0.01 0.02 0.00 0.03 0.02 0.00 0.02 0.02 -0.03 0.03 0.01 -0.04 0.00 0.02 -0.02 0.01 0.02 -0.02 -0.00 0.03 -0.00 0.02 0.03 -0.01 0.01 0.02 -0.01 0.06 0.12 -0.00 -0.06 -0.13 -0.01 0.04 0.09 -0.01 0.10 0.21 -0.01 -0.06 -0.13 -0.00 -0.11 -0.24 -0.01 -0.01 -0.00 -0.00 -0.11 -0.23 0.06 0.04 0.03 0.12 0.06 0.02 0.06 0.08 0.08 0.07 0.00 -0.02 -0.11 -0.03 0.07 -0.14 -0.06 0.00 -0.12 -0.01 0.14 -0.16 -0.04 0.10 -0.01 0.01 0.05 -0.04 -0.05 -0.07 -0.01 0.03 0.09 0.01 0.00 0.01 -0.09 -0.02 -0.01 0.20 0.02 -0.05 -0.11 0.01 -0.07 -0.12 -0.08 0.04 -0.13 -0.02 -0.03 0.09 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