Gaussian 09 11-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,SaveNBOs) 160.92739999999998 0 1 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6259,.1207,-.1325;-.302,-1.2111,.8103;.2577,-1.5963,1.6449;-1.6208,-1.4019,.4367;.2587,-.3814,-.1039;-.5839,-.0195,-1.031;-1.6909,-.6391,-.684;-2.8562,-2.2796,1.0032;-2.5167,-.5172,-1.2544;2.3145,-.7224,-.1169;1.7533,.6918,-1.0485;1.7929,.7591,.734;-3.8586,-1.8388,.424;-2.997,-2.0357,2.618;-3.2783,-.5676,2.9594;-4.0856,-2.9203,3.2334;-4.2225,-.2449,2.5042;-3.3592,-.3991,4.0414;-2.4932,.0983,2.5819;-4.2143,-2.7293,4.3069;-5.0507,-2.7322,2.7469;-3.863,-3.9847,3.1117;-2.6337,-3.8489,.5555;-2.5032,-4.0213,-.9615;-1.4575,-4.5357,1.258;-3.3453,-3.5576,-1.4867;-1.5832,-3.5525,-1.3373;-2.4642,-5.0771,-1.259;-1.5551,-4.4934,2.3474;-1.3669,-5.5922,.9741;-.5051,-4.0553,.995;-3.5472,-4.38,.8575;-2.0458,-2.3054,3.1085; g09 Output=MeQHBiPr-H2_t_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBiPr-H2_t_NBO_NBO.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 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBiPr-H2 t NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 1 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. 33 33 33 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 0 160.92739999999998 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 1 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10434 0.88491 0.17669 0.22658 0.23648 0.74126 0.44728 0.54030 0.55786 0.49896 0.13428 0.31858 0.35460 0.10477 -0.00730 0.00782 0.01437 0.01188 0.00480 0.01054 0.01288 0.01643 1.10437 0.88461 0.23391 0.19576 0.21313 0.75566 0.52202 0.47539 0.49145 0.48349 0.19667 0.26789 0.23103 0.62111 -0.00865 0.02051 0.06425 0.01208 0.02200 0.01195 0.01220 0.01287 0.26843 0.47545 0.00327 -0.05910 0.00652 0.00726 0.01216 1.10477 0.88432 0.24635 0.18078 0.18312 0.78638 0.55686 0.43953 0.43916 0.51999 0.16716 0.23227 0.15555 0.23153 -0.36471 0.13262 0.09576 0.02104 0.01234 0.01672 0.02004 0.01133 1.09540 0.89595 0.25847 0.27084 0.25885 0.87170 0.59823 0.61859 0.59587 0.60694 0.30814 0.43125 0.33342 -0.36835 -0.05267 -0.08742 -0.08448 0.01375 0.01429 0.00743 0.01017 0.01055 1.09588 0.89543 0.20992 0.25867 0.26968 0.92881 0.50603 0.58780 0.60914 0.82259 0.13741 0.35899 0.29985 -0.14111 0.05973 0.04367 0.05563 0.01112 0.01667 0.00830 0.00782 0.01546 1.09536 0.89583 0.25202 0.27070 0.27261 0.86800 0.58737 0.61949 0.62099 0.62701 0.29601 0.42046 0.38163 -0.39704 0.24614 -0.01747 0.00184 0.00844 0.01410 0.00478 0.01018 0.00915 1.13184 0.85495 0.15430 0.16729 0.17509 0.58713 0.35705 0.37862 0.38846 0.18358 0.11910 0.11421 0.14125 0.07638 -0.01356 -0.02950 0.08168 0.02353 0.02158 0.02119 0.01683 0.02637 0.26398 0.38116 -0.10507 -0.02879 0.01747 0.00824 0.01186 0.27004 0.47188 0.02539 -0.00508 0.00736 0.00956 0.00514 0.26932 0.46802 0.02172 0.00440 0.00321 0.00740 0.01150 0.26998 0.47135 0.01905 -0.00639 0.00339 0.00817 0.01046 0.26088 0.52655 0.33380 -0.02357 0.00565 0.00242 0.00279 1.10439 0.88510 0.20076 0.19593 0.22967 0.72674 0.48470 0.48177 0.54452 0.51125 0.30322 0.24822 0.37315 -0.35694 -0.04214 -0.11750 0.02320 0.00922 0.01230 0.01076 0.01510 0.01177 1.10432 0.88496 0.21361 0.21282 0.21306 0.73548 0.50472 0.50959 0.50223 0.48698 0.34344 0.26340 0.34531 0.27066 0.01099 -0.01646 0.04583 0.01330 0.00529 0.00885 0.00788 0.01267 1.10431 0.88498 0.21251 0.21551 0.21240 0.73459 0.50724 0.51002 0.50285 0.48521 0.30360 0.31295 0.32612 0.17823 -0.01240 -0.00268 0.02631 0.01523 0.00870 0.00323 0.01471 0.00581 0.27193 0.48256 0.06823 0.00326 0.01043 0.00508 0.00631 0.27265 0.48600 0.08169 -0.00242 0.00507 0.00472 0.01210 0.27309 0.48990 0.08392 -0.00488 0.00887 0.00755 0.00607 0.27263 0.48831 0.08572 -0.00554 0.00500 0.00502 0.01195 0.27181 0.48398 0.06588 0.00067 0.01041 0.00500 0.00644 0.27321 0.48162 0.07876 0.00956 0.00527 0.01218 0.00523 1.10439 0.88511 0.20251 0.22722 0.19697 0.72583 0.48839 0.53821 0.48452 0.50536 0.29561 0.36540 0.24082 -0.38668 -0.04478 -0.00632 -0.06958 0.01649 0.01100 0.00982 0.00783 0.01367 1.10432 0.88496 0.21294 0.21330 0.21334 0.73479 0.50388 0.50259 0.51089 0.49354 0.33776 0.35253 0.27030 0.32938 0.01326 0.03786 0.00427 0.00951 0.01184 0.01112 0.00932 0.00622 1.10432 0.88493 0.21176 0.21246 0.21601 0.73353 0.50534 0.50225 0.50952 0.49446 0.29432 0.33468 0.33504 0.19677 -0.01030 0.01695 0.01581 0.01612 0.00521 0.00347 0.01392 0.00915 0.27245 0.48382 0.06951 -0.00793 0.00943 0.00642 0.00623 0.27269 0.48957 0.07803 -0.01376 0.01013 0.00644 0.00548 0.27236 0.48573 0.07881 0.00353 0.00504 0.01180 0.00508 0.27294 0.47845 0.07315 0.01608 0.00502 0.00495 0.01255 0.27235 0.48461 0.07889 -0.00658 0.00489 0.01169 0.00533 0.27279 0.48879 0.09210 -0.01575 0.01021 0.00648 0.00541 0.27457 0.48204 0.08655 -0.03426 0.00995 0.00732 0.00511 0.27477 0.48646 0.12146 -0.01685 0.00999 0.00475 0.00718 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.398322 -0.823695 0.286004 -0.072921 0.393077 -0.057493 -0.087590 0.022618 0.451146 0.215713 0.214443 0.223999 -0.108523 0.144817 -0.678930 -0.549430 0.152201 0.140193 0.135477 0.136899 0.155812 0.134167 0.188219 -0.767920 -0.605722 0.160079 0.151414 0.137654 0.136860 0.148817 0.139967 0.168732 0.112238 0.00000 alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.379972 -0.375968 -0.350424 -0.316893 -0.302289 0.010754 0.031863 0.048850 0.051513 0.053267 1.201220 1.343029 1.273289 1.089943 1.321258 1.956023 0.152705 0.160126 0.159184 0.228450 5.415583048077D+02 7.7793 4.7559 -2.7721 9.5300 -99.3395 -103.4853 -91.7760 -15.7678 13.9585 4.9538 -1.1392 -5.2850 6.4243 -15.7678 13.9585 4.9538 546.4846 565.4966 -240.5776 204.2469 219.0325 -122.3262 180.8486 181.0659 -86.5431 -20.0998 -3435.6480 -3632.9856 -1676.4416 -1416.2149 918.3465 -1363.0831 558.7075 840.4506 546.6497 -1236.2267 -883.9414 -890.8230 244.0897 296.4673 -465.3700 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBiPr-H2 t NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-544.0481322 RMSD=5.580e-09 Dipole=3.060611,1.8711012,-1.0906364 Quadrupole=-0.8469944,-3.9292986,4.776293,-11.7229805,10.377779,3.683037 PG=C01 [X(C9H20B1N3)] 0 1.62586 0.120713 -0.132492 0 -0.302027 -1.211143 0.810275 0 0.257694 -1.596348 1.644896 0 -1.620782 -1.40191 0.436673 0 0.258746 -0.38135 -0.103908 0 -0.583875 -0.01949 -1.030974 0 -1.690891 -0.639048 -0.684032 0 -2.85619 -2.279595 1.003219 0 -2.516672 -0.517174 -1.254377 0 2.314535 -0.722421 -0.116944 0 1.753257 0.691841 -1.048451 0 1.792918 0.759117 0.733984 0 -3.858597 -1.838775 0.424006 0 -2.997038 -2.035732 2.61803 0 -3.278306 -0.567605 2.959373 0 -4.085629 -2.920263 3.233406 0 -4.222537 -0.244847 2.504206 0 -3.359197 -0.39907 4.041362 0 -2.493232 0.098266 2.5819 0 -4.214286 -2.729341 4.306951 0 -5.050716 -2.732163 2.74686 0 -3.863034 -3.984658 3.111645 0 -2.633656 -3.848917 0.55547 0 -2.503173 -4.021273 -0.961451 0 -1.457459 -4.535715 1.257981 0 -3.345344 -3.55759 -1.486667 0 -1.583188 -3.552463 -1.337256 0 -2.464236 -5.077115 -1.258967 0 -1.555117 -4.493352 2.347411 0 -1.366884 -5.592213 0.974126 0 -0.505091 -4.055321 0.994974 0 -3.547214 -4.380022 0.857467 0 -2.045826 -2.305386 3.108539 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBiPr-H2 t NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 160.92739999999998 0 1 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6259,.1207,-.1325;-.302,-1.2111,.8103;.2577,-1.5963,1.6449;-1.6208,-1.4019,.4367;.2587,-.3814,-.1039;-.5839,-.0195,-1.031;-1.6909,-.6391,-.684;-2.8562,-2.2796,1.0032;-2.5167,-.5172,-1.2544;2.3145,-.7224,-.1169;1.7533,.6918,-1.0485;1.7929,.7591,.734;-3.8586,-1.8388,.424;-2.997,-2.0357,2.618;-3.2783,-.5676,2.9594;-4.0856,-2.9203,3.2334;-4.2225,-.2449,2.5042;-3.3592,-.3991,4.0414;-2.4932,.0983,2.5819;-4.2143,-2.7293,4.3069;-5.0507,-2.7322,2.7469;-3.863,-3.9847,3.1117;-2.6337,-3.8489,.5555;-2.5032,-4.0213,-.9615;-1.4575,-4.5357,1.258;-3.3453,-3.5576,-1.4867;-1.5832,-3.5525,-1.3373;-2.4642,-5.0771,-1.259;-1.5551,-4.4934,2.3474;-1.3669,-5.5922,.9741;-.5051,-4.0553,.995;-3.5472,-4.38,.8575;-2.0458,-2.3054,3.1085; NProcShared=4 Mem=14GB Chk=MeQHBiPr-H2_t_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBiPr-H2 t NBO ESP The following ModRedundant input section has been read: X * F 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4567 1.0888 1.0869 1.0892 1.0762 1.3839 1.356 1.3575 1.6179 1.304 1.3152 1.011 1.2388 1.6392 1.647 1.5333 1.5317 1.1037 1.0968 1.098 1.0965 1.098 1.097 1.0942 1.5322 1.5325 1.099 1.0955 1.0988 1.0976 1.0946 1.0977 1.0986 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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.0539 107.9174 109.2911 110.1701 110.2143 110.148 130.9675 121.7879 107.2439 101.2228 135.0655 123.6769 127.7535 119.7926 112.4504 103.0403 116.0423 125.1466 118.811 105.1361 109.2613 108.5737 109.7635 108.74 114.9083 112.18 111.7737 109.1121 109.4585 107.0434 107.0304 110.3227 112.3243 111.9313 107.4788 107.1478 107.3841 112.067 110.3664 111.8673 107.5025 107.5652 107.2412 112.8185 113.9587 105.8687 109.7579 106.7661 107.1838 111.1961 111.2167 112.3064 107.403 107.7259 106.7383 111.7409 112.0931 111.0767 107.5761 107.3784 106.7036 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 55.6381 -125.0925 175.3117 -5.4188 -64.9058 114.3637 179.5253 -2.6633 -0.1678 177.6436 -0.2825 -179.5966 179.4448 0.1308 0.1688 -179.721 -177.9738 2.1364 166.6716 48.9237 -77.0968 -15.9083 -133.6562 100.3233 -179.4016 -0.0265 -0.0952 179.8019 60.8403 -175.7772 -57.6006 -53.9603 69.4223 -172.4012 -176.8647 -53.4821 64.6944 -57.1297 68.906 -173.5505 56.7539 -177.2104 -59.6669 -179.795 -53.7592 63.7843 60.9091 -179.2019 -58.3038 -63.7635 56.1255 177.0235 -179.4341 -59.5451 61.3529 -177.502 -57.7233 61.5949 -52.5933 67.1854 -173.4964 63.0856 -177.1357 -57.8176 -53.0123 66.6353 -173.8138 178.727 -61.6255 57.9254 62.8735 -177.479 -57.928 56.3865 177.2323 -63.5008 -175.9852 -55.1394 64.1275 -60.3964 60.4494 179.7162 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 4.00e-02 1.00e-07 1.00e-06 198 198 Berny optimization. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00285 0.00312 0.00344 0.00351 0.00401 0.00516 0.00918 0.01094 0.01648 0.02162 0.02305 0.02640 0.03331 0.03412 0.03573 0.03733 0.04445 0.04771 0.04933 0.05050 0.05093 0.05222 0.05309 0.05338 0.05390 0.05440 0.05476 0.05495 0.05542 0.05673 0.07675 0.07906 0.14656 0.15215 0.15847 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16021 0.16053 0.16071 0.16155 0.16213 0.16364 0.16569 0.17510 0.17642 0.17901 0.18724 0.21159 0.21894 0.22051 0.22758 0.22878 0.23495 0.24909 0.27732 0.28829 0.29222 0.29471 0.29558 0.33276 0.33797 0.33844 0.33859 0.33900 0.33917 0.33928 0.33949 0.34031 0.34084 0.34163 0.34198 0.34342 0.34379 0.34881 0.34982 0.35209 0.36450 0.37507 0.45802 0.46058 0.47044 0.52611 0.60412 0.63186 -8.45736304e-10 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 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 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 2.75266 2.05710 2.05404 2.05857 2.03395 2.61518 2.56267 2.56531 3.05803 2.46420 2.48529 1.91057 2.34154 3.09765 3.11278 2.89718 2.89427 2.08547 2.07251 2.07488 2.07203 2.07476 2.07314 2.06777 2.89542 2.89584 2.07684 2.07026 2.07628 2.07430 2.06859 2.07428 2.07602 1.90287 1.88358 1.90878 1.92221 1.92387 1.92192 2.28549 2.12603 1.87166 1.76657 2.35950 2.15635 2.23086 2.08928 1.96278 1.79816 2.02560 2.18379 2.07379 1.83454 1.90933 1.89390 1.91436 1.89756 2.00625 1.95724 1.94898 1.90539 1.91115 1.86875 1.86844 1.92511 1.96058 1.95394 1.87583 1.86972 1.87443 1.95714 1.92595 1.95205 1.87624 1.87816 1.87039 1.96857 1.98853 1.84732 1.91723 1.86315 1.87066 1.93959 1.94200 1.95998 1.87472 1.88034 1.86301 1.94887 1.95764 1.93900 1.87726 1.87376 1.86275 0.88079 -2.28748 2.96852 -0.19976 -1.22392 1.89099 3.13322 -0.05112 -0.00398 3.09486 -0.01775 -3.13426 3.11995 0.00343 0.00367 -3.13875 -3.10177 0.03899 2.91159 0.85719 -1.34405 -0.28033 -2.33473 1.74722 -3.11992 -0.00113 -0.00173 3.14064 1.06508 -3.06559 -1.00297 -0.93861 1.21392 -3.00666 -3.08272 -0.93020 1.13241 -0.99527 1.20590 -3.02634 0.99116 -3.09086 -1.03992 -3.13894 -0.93777 1.11317 1.05276 -3.13817 -1.02742 -1.12088 0.97138 3.08212 -3.14083 -1.04857 1.06217 -3.09894 -1.00786 1.07250 -0.92050 1.17058 -3.03225 1.09965 -3.09246 -1.01210 -0.92917 1.15914 -3.03686 3.11509 -1.07979 1.00740 1.09246 -3.10241 -1.01523 0.98892 3.09760 -1.10237 -3.06639 -0.95771 1.12550 -1.04851 1.06017 -3.13981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 0.00005 -0.00001 0.00005 0.00000 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00008 -0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00007 0.00003 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00007 -0.00004 -0.00004 -0.00004 -0.00003 0.00006 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 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 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 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 -0.00001 -0.00001 0.00001 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 0.00037 0.00044 0.00037 0.00043 0.00037 0.00043 0.00002 -0.00004 0.00006 0.00000 0.00009 0.00003 0.00005 0.00000 -0.00011 -0.00003 -0.00006 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00003 -0.00003 -0.00011 -0.00006 0.00011 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 2.75266 2.05710 2.05404 2.05857 2.03395 2.61518 2.56266 2.56531 3.05803 2.46421 2.48529 1.91057 2.34154 3.09766 3.11277 2.89718 2.89427 2.08547 2.07251 2.07489 2.07203 2.07476 2.07314 2.06777 2.89542 2.89583 2.07684 2.07026 2.07628 2.07430 2.06859 2.07428 2.07602 1.90288 1.88358 1.90878 1.92221 1.92387 1.92192 2.28549 2.12603 1.87166 1.76658 2.35949 2.15635 2.23086 2.08928 1.96278 1.79816 2.02559 2.18380 2.07380 1.83454 1.90932 1.89389 1.91435 1.89757 2.00626 1.95724 1.94898 1.90540 1.91115 1.86875 1.86844 1.92511 1.96058 1.95394 1.87583 1.86972 1.87443 1.95714 1.92595 1.95205 1.87623 1.87815 1.87039 1.96856 1.98852 1.84733 1.91723 1.86315 1.87067 1.93959 1.94199 1.95998 1.87472 1.88034 1.86301 1.94887 1.95765 1.93900 1.87726 1.87375 1.86275 0.88116 -2.28705 2.96889 -0.19932 -1.22355 1.89142 3.13325 -0.05116 -0.00391 3.09486 -0.01766 -3.13423 3.12000 0.00342 0.00356 -3.13878 -3.10183 0.03902 2.91162 0.85723 -1.34400 -0.28038 -2.33476 1.74719 -3.12003 -0.00119 -0.00162 3.14067 1.06509 -3.06558 -1.00296 -0.93859 1.21393 -3.00664 -3.08272 -0.93021 1.13241 -0.99525 1.20590 -3.02633 0.99118 -3.09086 -1.03991 -3.13891 -0.93776 1.11319 1.05276 -3.13817 -1.02743 -1.12088 0.97138 3.08212 -3.14083 -1.04857 1.06217 -3.09893 -1.00785 1.07251 -0.92049 1.17058 -3.03224 1.09966 -3.09245 -1.01209 -0.92921 1.15910 -3.03690 3.11507 -1.07980 1.00738 1.09244 -3.10244 -1.01526 0.98894 3.09762 -1.10235 -3.06639 -0.95771 1.12550 -1.04851 1.06017 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000919 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.560636e-09 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4566 1.0886 1.0869 1.0894 1.0763 1.3839 1.3561 1.3575 1.6182 1.304 1.3152 1.011 1.2391 1.6392 1.6472 1.5331 1.5316 1.1036 1.0967 1.098 1.0965 1.0979 1.0971 1.0942 1.5322 1.5324 1.099 1.0955 1.0987 1.0977 1.0947 1.0977 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.0263 107.9214 109.3652 110.1347 110.2299 110.1179 130.949 121.8125 107.2381 101.2173 135.1895 123.5498 127.8191 119.7068 112.459 103.027 116.0581 125.1222 118.8197 105.1113 109.3963 108.5126 109.6846 108.722 114.9497 112.1417 111.6686 109.171 109.5006 107.0715 107.0536 110.3008 112.3331 111.9527 107.477 107.127 107.3971 112.1359 110.349 111.8442 107.5005 107.6105 107.1652 112.7908 113.9344 105.8436 109.8491 106.7506 107.181 111.1303 111.2683 112.2988 107.4136 107.7353 106.7423 111.6619 112.1648 111.0967 107.5593 107.3584 106.7277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 50.4656 -131.0631 170.0834 -11.4453 -70.1254 108.3458 179.5206 -2.9291 -0.2279 177.3224 -1.0167 -179.58 178.7597 0.1965 0.2101 -179.8373 -177.7185 2.2341 166.8218 49.1131 -77.0083 -16.0618 -133.7704 100.1081 -178.7583 -0.065 -0.099 179.9452 61.0244 -175.6451 -57.4662 -53.7782 69.5523 -172.2688 -176.627 -53.2966 64.8823 -57.0245 69.0931 -173.3967 56.789 -177.0934 -59.5831 -179.8479 -53.7303 63.78 60.3189 -179.8037 -58.8671 -64.2218 55.6557 176.5923 -179.9564 -60.0789 60.8577 -177.5562 -57.7464 61.4496 -52.7406 67.0692 -173.7348 63.0055 -177.1847 -57.9888 -53.2376 66.4139 -173.9994 178.4814 -61.8671 57.7195 62.5934 -177.7552 -58.1685 56.661 177.4794 -63.1614 -175.6911 -54.8726 64.4866 -60.0753 60.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 1 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. 33 33 33 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 0 160.92739999999998 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0.26351 0.34532 0.27029 0.01035 -0.01640 0.04640 0.01331 0.00538 0.00877 0.00781 0.01274 1.10431 0.88498 0.21252 0.21551 0.21242 0.73459 0.50725 0.51002 0.50281 0.48519 0.30363 0.31267 0.32657 0.17665 -0.01270 -0.00278 0.02648 0.01522 0.00873 0.00323 0.01468 0.00584 0.27195 0.48248 0.06815 0.00324 0.01037 0.00509 0.00637 0.27266 0.48601 0.08171 -0.00249 0.00508 0.00471 0.01210 0.27308 0.48990 0.08394 -0.00460 0.00890 0.00755 0.00602 0.27264 0.48827 0.08562 -0.00557 0.00501 0.00501 0.01197 0.27181 0.48398 0.06585 0.00041 0.01040 0.00500 0.00645 0.27322 0.48160 0.07895 0.00963 0.00527 0.01218 0.00524 1.10439 0.88511 0.20255 0.22714 0.19704 0.72582 0.48843 0.53806 0.48462 0.50528 0.29599 0.36495 0.24112 -0.38744 -0.04608 -0.00741 -0.06843 0.01654 0.01096 0.00981 0.00783 0.01368 1.10432 0.88496 0.21295 0.21331 0.21334 0.73476 0.50387 0.50259 0.51093 0.49359 0.33778 0.35273 0.27013 0.33052 0.01365 0.03805 0.00475 0.00950 0.01180 0.01118 0.00926 0.00628 1.10432 0.88493 0.21178 0.21245 0.21602 0.73354 0.50536 0.50226 0.50956 0.49419 0.29431 0.33407 0.33519 0.19675 -0.01042 0.01634 0.01624 0.01611 0.00514 0.00353 0.01388 0.00921 0.27244 0.48379 0.06947 -0.00811 0.00944 0.00642 0.00621 0.27272 0.48958 0.07785 -0.01383 0.01012 0.00646 0.00548 0.27235 0.48569 0.07889 0.00348 0.00504 0.01179 0.00510 0.27293 0.47844 0.07325 0.01628 0.00503 0.00494 0.01255 0.27235 0.48465 0.07898 -0.00649 0.00490 0.01167 0.00536 0.27280 0.48889 0.09225 -0.01682 0.01023 0.00649 0.00539 0.27457 0.48200 0.08655 -0.03425 0.00997 0.00731 0.00511 0.27477 0.48652 0.12087 -0.01714 0.00998 0.00475 0.00719 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.397161 -0.799074 0.285568 -0.090355 0.389396 -0.055927 -0.086217 0.012981 0.451576 0.211671 0.214162 0.227641 -0.107686 0.142566 -0.678579 -0.547815 0.152356 0.140219 0.135203 0.137050 0.156095 0.133911 0.190050 -0.770250 -0.604746 0.160350 0.151620 0.137660 0.136587 0.148580 0.140764 0.168752 0.113051 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.379951 -0.376012 -0.350420 -0.316892 -0.302282 0.010571 0.031869 0.048824 0.051463 0.053179 1.202297 1.341711 1.272798 1.090049 1.321241 1.954200 0.152694 0.159963 0.159050 0.226509 5.415580785331D+02 7.7829 4.7514 -2.7819 9.5336 -99.2971 -103.4441 -91.8437 -15.7590 13.9605 4.9666 -1.1021 -5.2491 6.3512 -15.7590 13.9605 4.9666 546.2767 565.4886 -240.9743 204.0945 218.9291 -122.4027 180.9666 181.1121 -86.4228 -20.2533 -3435.3303 -3630.4902 -1679.8418 -1416.1975 919.9647 -1363.3006 560.3320 841.0140 547.6256 -1235.7248 -884.7393 -891.2281 244.2038 297.5892 -465.8036 0 -544.0481504 4.3E-9 5.827E-6 -0.819396,-3.9026007,4.7219967,-11.7164418,10.3793085,3.6925655 C01 [X(C9H20B1N3)] 3.0620441 1.8693531 -1.0945009 -0.000000057 0.000001580 0.000001969 0.000003224 0.000001546 -0.000003979 -0.000002995 0.000006889 0.000004933 -0.000003834 0.000006712 0.000000906 0.000005468 -0.000001002 0.000005237 -0.000003939 0.000003408 0.000004273 -0.000002315 -0.000013328 -0.000010403 -0.000000029 -0.000007420 -0.000006887 0.000002455 -0.000009111 -0.000006977 0.000000316 0.000006883 0.000007543 -0.000000725 0.000002837 0.000002732 -0.000005755 0.000007679 0.000001582 0.000001103 -0.000005077 -0.000004908 -0.000004349 0.000001985 -0.000001397 -0.000008502 0.000001862 -0.000008375 -0.000003322 0.000001805 -0.000004453 -0.000007842 -0.000001507 -0.000011324 -0.000011814 0.000005213 -0.000008332 -0.000009106 0.000002997 -0.000007399 -0.000007909 0.000003641 -0.000003958 -0.000003109 -0.000002233 -0.000006606 -0.000001514 0.000001605 0.000000432 0.000004191 -0.000000553 0.000003539 0.000009959 -0.000006419 0.000003220 0.000003776 0.000002957 0.000006767 0.000009889 -0.000010178 0.000000189 0.000009640 -0.000004800 0.000005083 0.000012410 -0.000007735 0.000006720 0.000001898 0.000004201 0.000007345 0.000008218 0.000000587 0.000011082 0.000005062 0.000003558 0.000009035 0.000005220 -0.000004171 0.000001430 -0.000005712 0.000005589 0.000000980 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6272,.1225,-.1381;-.2969,-1.2133,.8088;.2648,-1.5993,1.6419;-1.6176,-1.4008,.4406;.263,-.3871,-.1093;-.5823,-.0235,-1.0333;-1.6898,-.639,-.6807;-2.8542,-2.2774,1.0074;-2.5172,-.5169,-1.2487;2.3194,-.7096,-.022;1.7829,.6074,-1.0984;1.7619,.8401,.6703;-3.8565,-1.8331,.43;-2.9959,-2.0378,2.6228;-3.28,-.571,2.9667;-4.0843,-2.926,3.2329;-4.2194,-.2465,2.5029;-3.3721,-.4063,4.0483;-2.4912,.0963,2.5995;-4.2153,-2.7409,4.3071;-5.0488,-2.7367,2.7455;-3.861,-3.9895,3.105;-2.6346,-3.8457,.5542;-2.5047,-4.0124,-.9634;-1.4609,-4.5371,1.256;-3.3486,-3.5481,-1.4853;-1.5861,-3.5407,-1.3389;-2.4645,-5.0671,-1.2646;-1.5637,-4.5017,2.3452;-1.3683,-5.5918,.9662;-.5076,-4.0543,1.0009;-3.5497,-4.3755,.8538;-2.0451,-2.3074,3.114; Gaussian 16 GINC-IRENE3265 ZOUBRITL MeQHBiPr-H2 rough ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 160.92739999999998 0 1 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7779,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4743;-3.0831,-2.1,2.7048;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-3.736,-.0896,2.1362;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.1961,-4.7538,1.0332;-2.3764,-2.5042,3.3992; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBiPr-H2.log nprocshared=64 mem=60GB chk=MeQHBiPr-H2_rough.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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 MeQHBiPr-H2 rough 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4568 1.0891 1.0869 1.089 1.076 1.3844 1.3558 1.3572 1.6255 1.3041 1.3145 1.0113 1.2388 1.6671 1.6659 1.5409 1.5383 1.07 1.0966 1.0987 1.096 1.0997 1.0949 1.091 1.5397 1.5396 1.07 1.0948 1.0972 1.0993 1.0929 1.099 1.0957 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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.2618 107.8764 109.105 110.161 110.2388 110.1506 131.1569 121.537 107.3041 101.0947 136.9985 121.888 127.713 119.859 112.4274 102.9895 116.1839 124.7606 119.0545 103.2958 108.6526 108.1589 106.1341 107.2226 121.8393 109.4033 110.9693 114.338 106.017 107.605 108.1277 111.059 111.0714 112.2669 107.51 107.6762 107.0267 110.7557 110.7428 112.5281 107.7729 107.3091 107.5273 108.222 114.8429 111.8299 106.8537 107.1467 107.5748 111.0301 111.7384 111.3184 107.5798 107.8589 107.11 112.4394 110.661 111.7296 107.3272 107.8615 106.5368 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 62.5874 -117.0905 -177.6553 2.6668 -57.9998 122.3222 179.6633 1.318 0.1742 -178.1711 0.5544 -179.7477 -179.8969 -0.199 -0.1109 -179.7347 178.56 -1.0637 177.9134 65.5091 -68.6525 -0.1742 -112.5785 113.26 179.8489 0.1245 -0.0026 179.6438 42.1821 158.8151 -78.5656 -68.3254 48.3077 170.9269 168.8237 -74.5432 48.076 -65.2731 53.9871 176.9368 45.5244 164.7846 -72.2657 167.8653 -72.8745 50.0751 52.5748 172.1696 -68.0388 -67.1512 52.4437 172.2352 177.3369 -63.0683 56.7233 -174.4009 -54.8904 65.4894 -55.7047 63.8059 -175.8144 59.4514 178.9619 -60.6584 -60.1339 59.9758 179.6852 175.6792 -64.2111 55.4983 60.6143 -179.276 -59.5666 57.9428 177.9497 -63.5114 177.963 -62.0301 56.5087 -67.2601 52.7467 171.2856 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 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00232 0.00253 0.00260 0.00305 0.00348 0.00489 0.00690 0.01178 0.01639 0.02233 0.02286 0.02382 0.03102 0.03291 0.03687 0.04385 0.04416 0.04803 0.04862 0.05011 0.05199 0.05221 0.05261 0.05270 0.05288 0.05404 0.05459 0.05472 0.05669 0.06079 0.07692 0.07848 0.14315 0.15772 0.15904 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16016 0.16022 0.16064 0.16182 0.16258 0.16383 0.17226 0.17479 0.17762 0.18004 0.18729 0.20370 0.21398 0.22190 0.22902 0.23433 0.23854 0.24934 0.26964 0.28538 0.28649 0.29163 0.29665 0.33724 0.33767 0.33799 0.33847 0.33991 0.34064 0.34180 0.34223 0.34259 0.34322 0.34593 0.34832 0.34922 0.34941 0.35171 0.36503 0.37228 0.37405 0.38571 0.45704 0.45804 0.46919 0.52532 0.60082 0.63470 -7.19938532e-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 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 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 2.75180 2.06015 2.05579 2.05987 2.03614 2.61926 2.56517 2.56923 3.06102 2.47165 2.49107 1.91186 2.34126 3.10267 3.11664 2.89927 2.89637 2.08808 2.07397 2.07673 2.07377 2.07674 2.07435 2.06989 2.89762 2.89756 2.07940 2.07184 2.07799 2.07596 2.07054 2.07609 2.07800 1.90689 1.88297 1.90593 1.92297 1.92140 1.92313 2.28392 2.12643 1.87281 1.76428 2.36441 2.15399 2.23161 2.08684 1.96473 1.79320 2.02975 2.18086 2.07256 1.83068 1.90587 1.89469 1.92091 1.89904 2.00447 1.95760 1.94919 1.90733 1.91089 1.86708 1.86775 1.92665 1.96320 1.95206 1.87491 1.86834 1.87427 1.95843 1.92683 1.95162 1.87539 1.87660 1.87096 1.96855 1.98956 1.84662 1.91651 1.86335 1.87085 1.94033 1.94065 1.96303 1.87206 1.88090 1.86242 1.94985 1.95996 1.93806 1.87759 1.87205 1.86154 1.08504 -2.05171 -3.10757 0.03886 -1.01736 2.12907 3.13192 -0.04480 -0.00176 3.10470 0.01243 -3.13372 -3.13620 0.00083 0.00234 -3.13353 -3.10975 0.03757 2.91296 0.85467 -1.34255 -0.26993 -2.32822 1.75774 3.13801 0.00055 -0.00188 3.13436 1.06299 -3.06759 -1.00447 -0.93776 1.21485 -3.00521 -3.08771 -0.93510 1.12803 -0.99926 1.20176 -3.03014 0.98380 -3.09836 -1.04708 -3.13780 -0.93677 1.11451 1.05879 -3.13050 -1.01946 -1.11519 0.97870 3.08974 -3.13330 -1.03941 1.07163 -3.09295 -1.00150 1.07989 -0.91409 1.17736 -3.02443 1.10359 -3.08814 -1.00675 -0.92201 1.16254 -3.03308 3.12147 -1.07716 1.01040 1.09888 -3.09975 -1.01219 0.98998 3.10143 -1.09917 -3.06514 -0.95369 1.12889 -1.04730 1.06415 -3.13645 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00007 -0.00077 -0.00081 -0.00075 -0.00080 -0.00078 -0.00082 -0.00016 -0.00033 0.00002 -0.00014 0.00009 0.00013 -0.00007 -0.00003 -0.00001 -0.00027 0.00013 -0.00013 0.00028 0.00039 0.00028 0.00008 0.00019 0.00009 0.00006 0.00003 -0.00001 0.00024 -0.00005 0.00005 0.00007 -0.00015 -0.00006 -0.00003 -0.00007 0.00002 0.00004 -0.00006 0.00003 0.00014 0.00006 0.00015 0.00026 -0.00010 -0.00001 0.00010 -0.00004 -0.00001 -0.00011 -0.00006 -0.00003 -0.00013 0.00002 0.00005 -0.00005 0.00031 0.00026 0.00032 0.00034 0.00029 0.00036 0.00018 0.00013 0.00019 0.00010 0.00008 0.00012 -0.00009 -0.00011 -0.00006 -0.00009 -0.00010 -0.00006 -0.00005 0.00001 -0.00019 -0.00001 0.00005 -0.00015 -0.00010 -0.00004 -0.00024 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00001 0.00006 0.00009 -0.00000 -0.00003 -0.00000 -0.00006 0.00015 0.00009 -0.00004 -0.00006 -0.00005 -0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00009 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00006 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00015 -0.00005 0.00013 0.00013 0.00004 -0.00010 0.00002 0.00002 -0.00010 -0.00006 0.00012 0.00000 -0.00013 0.00005 0.00003 0.00003 -0.00000 0.00002 0.00010 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00006 -0.00014 0.00006 0.00002 0.00006 -0.00005 -0.00000 -0.00013 0.00008 0.00006 -0.00000 -0.00000 -0.00011 0.00014 -0.00001 -0.00003 -0.00005 0.00007 -0.00018 -0.00023 -0.00020 -0.00025 -0.00016 -0.00022 0.00016 0.00025 0.00009 0.00017 -0.00014 -0.00008 -0.00006 -0.00001 -0.00014 0.00008 -0.00022 0.00001 -0.00000 -0.00005 0.00003 0.00010 0.00005 0.00013 -0.00002 -0.00007 0.00014 -0.00007 -0.00004 -0.00009 -0.00014 0.00009 0.00005 -0.00000 0.00002 -0.00003 -0.00008 0.00015 0.00011 0.00001 0.00006 0.00002 -0.00008 0.00018 0.00014 0.00004 0.00006 0.00004 0.00013 0.00006 0.00005 0.00013 0.00002 0.00001 0.00009 -0.00027 -0.00021 -0.00029 -0.00027 -0.00021 -0.00029 -0.00016 -0.00010 -0.00018 -0.00007 -0.00009 -0.00012 0.00005 0.00004 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00002 0.00016 -0.00001 -0.00003 0.00014 0.00004 0.00002 0.00019 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00008 -0.00000 0.00001 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00094 -0.00104 -0.00095 -0.00105 -0.00094 -0.00104 0.00000 -0.00008 0.00011 0.00003 -0.00004 0.00005 -0.00014 -0.00004 -0.00015 -0.00020 -0.00008 -0.00013 0.00028 0.00034 0.00031 0.00018 0.00024 0.00021 0.00004 -0.00005 0.00013 0.00017 -0.00009 -0.00004 -0.00007 -0.00006 -0.00001 -0.00004 -0.00006 -0.00001 -0.00004 0.00009 0.00014 0.00015 0.00012 0.00017 0.00018 0.00009 0.00013 0.00014 0.00001 0.00003 0.00002 -0.00000 0.00002 0.00000 0.00004 0.00006 0.00004 0.00004 0.00005 0.00004 0.00007 0.00008 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00007 -0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00005 -0.00002 -0.00004 2.75181 2.06015 2.05579 2.05988 2.03614 2.61928 2.56514 2.56919 3.06103 2.47167 2.49111 1.91186 2.34128 3.10267 3.11657 2.89926 2.89637 2.08813 2.07396 2.07674 2.07378 2.07674 2.07435 2.06989 2.89764 2.89754 2.07944 2.07185 2.07799 2.07596 2.07054 2.07610 2.07801 1.90687 1.88295 1.90596 1.92299 1.92140 1.92312 2.28391 2.12645 1.87280 1.76429 2.36437 2.15401 2.23162 2.08681 1.96475 1.79318 2.02975 2.18085 2.07257 1.83069 1.90585 1.89471 1.92086 1.89906 2.00449 1.95761 1.94918 1.90736 1.91093 1.86704 1.86772 1.92667 1.96320 1.95203 1.87491 1.86834 1.87427 1.95844 1.92681 1.95159 1.87540 1.87662 1.87098 1.96853 1.98961 1.84661 1.91652 1.86331 1.87084 1.94033 1.94064 1.96305 1.87204 1.88091 1.86242 1.94987 1.95996 1.93804 1.87761 1.87205 1.86153 1.08410 -2.05276 -3.10852 0.03781 -1.01831 2.12802 3.13192 -0.04488 -0.00166 3.10473 0.01239 -3.13367 -3.13634 0.00079 0.00218 -3.13373 -3.10983 0.03744 2.91323 0.85501 -1.34224 -0.26975 -2.32798 1.75795 3.13805 0.00051 -0.00175 3.13453 1.06290 -3.06763 -1.00453 -0.93782 1.21483 -3.00525 -3.08776 -0.93511 1.12799 -0.99917 1.20190 -3.02999 0.98392 -3.09820 -1.04690 -3.13771 -0.93664 1.11466 1.05880 -3.13047 -1.01945 -1.11519 0.97872 3.08975 -3.13326 -1.03935 1.07168 -3.09291 -1.00145 1.07992 -0.91402 1.17744 -3.02437 1.10362 -3.08811 -1.00674 -0.92199 1.16253 -3.03308 3.12143 -1.07723 1.01034 1.09886 -3.09980 -1.01223 0.98994 3.10142 -1.09921 -3.06515 -0.95367 1.12889 -1.04735 1.06413 -3.13649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001324 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.229008e-08 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4562 1.0902 1.0879 1.09 1.0775 1.3861 1.3574 1.3596 1.6198 1.3079 1.3182 1.0117 1.2389 1.6419 1.6493 1.5342 1.5327 1.105 1.0975 1.099 1.0974 1.099 1.0977 1.0953 1.5334 1.5333 1.1004 1.0964 1.0996 1.0986 1.0957 1.0986 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.2567 107.8861 109.202 110.1783 110.088 110.187 130.8589 121.8354 107.3042 101.0859 135.4706 123.4143 127.8618 119.5669 112.5708 102.743 116.2959 124.9543 118.749 104.8904 109.1984 108.5575 110.0598 108.8072 114.8477 112.162 111.6805 109.2817 109.486 106.9758 107.0143 110.3887 112.4828 111.8446 107.4246 107.0481 107.3877 112.21 110.399 111.8197 107.4518 107.5212 107.1982 112.7894 113.9937 105.8034 109.8077 106.7619 107.1918 111.1728 111.1908 112.4732 107.2614 107.7678 106.7088 111.7183 112.2977 111.0426 107.5779 107.2608 106.6584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 62.1683 -117.5545 -178.0507 2.2264 -58.2906 121.9865 179.4457 -2.5669 -0.1011 177.8863 0.7123 -179.5488 -179.6912 0.0477 0.1338 -179.5383 -178.1754 2.1524 166.9002 48.9691 -76.9226 -15.4661 -133.3972 100.7111 179.7948 0.0318 -0.1077 179.5858 60.9046 -175.7599 -57.5517 -53.7297 69.6057 -172.186 -176.9125 -53.5771 64.6312 -57.2536 68.8557 -173.6142 56.3675 -177.5232 -59.9931 -179.7824 -53.6731 63.857 60.6643 -179.3646 -58.411 -63.8955 56.0756 177.0292 -179.5247 -59.5536 61.4 -177.213 -57.3818 61.873 -52.3734 67.4579 -173.2874 63.2313 -176.9375 -57.6827 -52.8273 66.6087 -173.7826 178.847 -61.7169 57.8917 62.9611 -177.6028 -57.9942 56.7218 177.6989 -62.9779 -175.6195 -54.6424 64.6808 -60.0056 60.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 1 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. 33 33 33 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 0 160.92739999999998 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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 H 1S 2S 3PX 3PY 3PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|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 1.99623 0.66213 0.60389 0.74147 0.76722 0.58051 0.15262 0.33475 0.36421 0.00860 0.00359 0.00784 0.00918 0.01183 1.99614 0.68529 0.74591 0.64012 0.69117 0.43676 0.21921 0.30153 0.25182 0.00788 0.01445 0.00850 0.00840 0.00850 0.52162 0.26577 0.00313 0.00345 0.00617 1.99686 0.70309 0.78840 0.59617 0.60218 0.54424 0.15354 0.21671 0.10564 0.01362 0.00717 0.01179 0.01248 0.00663 1.99701 0.78792 0.82875 0.85351 0.82348 0.72778 0.32566 0.45641 0.35354 0.01712 0.01608 0.00891 0.01250 0.01273 1.99726 0.84007 0.68653 0.80717 0.84144 0.81918 0.16833 0.42127 0.37734 0.01324 0.01939 0.01000 0.00978 0.01819 1.99697 0.78393 0.80857 0.85339 0.86108 0.77670 0.33306 0.46798 0.41604 0.00977 0.01813 0.00561 0.01243 0.01086 1.99689 0.50540 0.49938 0.52988 0.54901 0.20623 0.11465 0.14092 0.14153 0.01155 0.01066 0.00971 0.00790 0.01384 0.49960 0.12752 0.01134 0.00487 0.00729 0.52410 0.27241 0.00372 0.00492 0.00238 0.52243 0.27114 0.00146 0.00425 0.00543 0.52418 0.27363 0.00171 0.00354 0.00578 0.51222 0.72869 0.00305 0.00111 0.00141 1.99710 0.64381 0.66140 0.65135 0.74590 0.58607 0.25930 0.21348 0.36781 0.00525 0.00776 0.00611 0.00927 0.00704 1.99650 0.65136 0.69590 0.69965 0.69460 0.59223 0.34554 0.29957 0.33591 0.00934 0.00391 0.00574 0.00541 0.00871 1.99649 0.65061 0.69613 0.70314 0.69419 0.59511 0.32682 0.32649 0.32379 0.01059 0.00612 0.00211 0.01021 0.00393 0.52570 0.36277 0.00552 0.00249 0.00317 0.52843 0.37519 0.00237 0.00222 0.00654 0.52884 0.38348 0.00462 0.00377 0.00297 0.52872 0.37799 0.00231 0.00242 0.00644 0.52593 0.36228 0.00550 0.00242 0.00327 0.52734 0.36172 0.00250 0.00644 0.00248 1.99707 0.64262 0.66712 0.73857 0.65451 0.59115 0.25445 0.36506 0.21084 0.01004 0.00647 0.00555 0.00459 0.00865 1.99649 0.65090 0.69456 0.69451 0.70149 0.59594 0.33865 0.34639 0.30212 0.00652 0.00802 0.00725 0.00677 0.00461 1.99653 0.65039 0.69446 0.69399 0.70367 0.59547 0.31269 0.33520 0.33873 0.01144 0.00341 0.00238 0.00940 0.00633 0.52702 0.36398 0.00498 0.00317 0.00305 0.52750 0.38537 0.00540 0.00322 0.00270 0.52790 0.36918 0.00235 0.00636 0.00242 0.52638 0.35861 0.00233 0.00236 0.00669 0.52781 0.37061 0.00227 0.00630 0.00259 0.52744 0.38864 0.00547 0.00328 0.00260 0.53107 0.38086 0.00539 0.00396 0.00278 0.53283 0.41128 0.00543 0.00265 0.00395 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.244070 -0.015675 0.199863 0.241483 -0.221401 -0.029192 -0.354500 0.262460 0.349393 0.192479 0.195297 0.191166 -0.246481 -0.161638 -0.344382 -0.345737 0.100350 0.085245 0.076326 0.082123 0.100594 0.099515 -0.156682 -0.354215 -0.354110 0.097807 0.075814 0.091781 0.103629 0.090412 0.072568 0.075924 0.043855 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.372840 -0.368997 -0.342543 -0.308630 -0.293212 0.021429 0.097530 0.156323 0.170592 0.180270 1.193689 1.328072 1.263446 1.088267 1.307100 2.094377 1.570576 1.174364 1.059122 1.011656 5.401410681247D+02 7.7296 4.8692 -2.9136 9.5888 -97.3407 -101.9893 -89.8149 -16.1318 13.9484 5.0778 -0.9591 -5.6077 6.5668 -16.1318 13.9484 5.0778 532.3233 555.3665 -236.0333 201.9528 216.0440 -119.8156 176.0467 176.9806 -85.4409 -20.3701 -3339.9355 -3558.0480 -1630.8442 -1387.3144 895.8129 -1345.2168 548.1394 823.5091 537.8645 -1212.7647 -856.7908 -865.2162 240.0255 290.8122 -453.8345 0 -543.9282881 6.461E-9 7.609E-6 -0.7130394,-4.1691825,4.8822219,-11.9936316,10.3703067,3.7752202 C01 [X(C9H20B1N3)] 3.0410627 1.9156783 -1.1462841 0.000006926 -0.000003837 0.000003664 0.000005733 -0.000012914 -0.000012797 0.000002736 -0.000006883 -0.000000514 0.000002895 0.000028610 0.000017669 0.000008442 -0.000011888 0.000005843 -0.000005785 0.000025582 0.000018736 0.000007081 -0.000016376 -0.000017182 -0.000005852 -0.000007357 -0.000012297 0.000005030 -0.000004385 -0.000001906 0.000001903 -0.000005671 0.000012130 0.000008036 -0.000009974 0.000000514 0.000001754 0.000000603 0.000001829 0.000005633 0.000003889 -0.000002051 0.000000394 0.000000813 0.000014461 -0.000001009 0.000000774 -0.000003021 0.000001540 0.000013358 0.000000007 0.000002829 0.000000094 -0.000002441 -0.000000077 0.000001564 0.000000529 0.000000120 -0.000000008 0.000000029 -0.000005679 0.000001099 -0.000003209 -0.000005471 0.000004198 -0.000004431 -0.000002242 0.000001428 -0.000005404 -0.000019074 -0.000003162 0.000007625 -0.000000559 -0.000000077 -0.000008979 -0.000005880 -0.000003724 -0.000011089 0.000000608 0.000002301 -0.000000185 0.000001983 -0.000000637 0.000002157 -0.000001992 0.000002947 -0.000002193 -0.000006879 0.000003189 0.000002511 -0.000004296 -0.000000757 0.000003508 -0.000001889 -0.000001938 0.000003226 0.000005732 0.000004283 -0.000002151 -0.000002693 -0.000005144 -0.000004589 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6302,.1205,-.1455;-.2957,-1.2083,.8108;.2663,-1.5929,1.6457;-1.6169,-1.4036,.4399;.2611,-.3736,-.1035;-.5847,-.011,-1.033;-1.6897,-.6379,-.6812;-2.8568,-2.2807,1.0032;-2.5192,-.5168,-1.2475;2.3129,-.7213,-.2627;1.7163,.7946,-.995;1.8478,.6528,.7805;-3.8532,-1.838,.4147;-3.002,-2.0342,2.6199;-3.284,-.5645,2.9583;-4.0943,-2.9183,3.2316;-4.2252,-.2397,2.4967;-3.3711,-.3916,4.0401;-2.4953,.0996,2.5825;-4.2326,-2.7253,4.3046;-5.057,-2.7343,2.7373;-3.8687,-3.9838,3.1147;-2.632,-3.8531,.5593;-2.4972,-4.0284,-.958;-1.4581,-4.5393,1.268;-3.3373,-3.5628,-1.4867;-1.5759,-3.559,-1.3321;-2.4572,-5.0848,-1.2568;-1.5634,-4.4997,2.3579;-1.3586,-5.5954,.9823;-.505,-4.053,1.0144;-3.5482,-4.3832,.8598;-2.0524,-2.3032,3.1168; Gaussian 16 GINC-IRENE3265 ZOUBRITL MeQHBiPr-H2 rough 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 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6302,.1205,-.1455;-.2957,-1.2083,.8108;.2663,-1.5929,1.6457;-1.6169,-1.4036,.4399;.2611,-.3736,-.1035;-.5847,-.011,-1.033;-1.6897,-.6379,-.6812;-2.8568,-2.2807,1.0032;-2.5192,-.5168,-1.2475;2.3129,-.7213,-.2627;1.7163,.7946,-.995;1.8478,.6528,.7805;-3.8532,-1.838,.4147;-3.002,-2.0342,2.6199;-3.284,-.5645,2.9583;-4.0943,-2.9184,3.2316;-4.2252,-.2397,2.4967;-3.3711,-.3916,4.0401;-2.4953,.0996,2.5825;-4.2326,-2.7253,4.3046;-5.057,-2.7343,2.7373;-3.8687,-3.9838,3.1147;-2.632,-3.8531,.5593;-2.4972,-4.0284,-.958;-1.4581,-4.5393,1.268;-3.3373,-3.5628,-1.4867;-1.5759,-3.559,-1.3321;-2.4572,-5.0848,-1.2568;-1.5634,-4.4997,2.3579;-1.3586,-5.5954,.9823;-.505,-4.053,1.0144;-3.5482,-4.3832,.8598;-2.0524,-2.3032,3.1168; MeQHBiPr-H2 rough 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4562 1.0902 1.0879 1.09 1.0775 1.3861 1.3574 1.3596 1.6198 1.3079 1.3182 1.0117 1.2389 1.6419 1.6493 1.5342 1.5327 1.105 1.0975 1.099 1.0974 1.099 1.0977 1.0953 1.5334 1.5333 1.1004 1.0964 1.0996 1.0986 1.0957 1.0986 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.2567 107.8861 109.202 110.1783 110.088 110.187 130.8589 121.8354 107.3042 101.0859 135.4706 123.4143 127.8618 119.5669 112.5708 102.743 116.2959 124.9543 118.749 104.8904 109.1984 108.5575 110.0598 108.8072 114.8477 112.162 111.6805 109.2817 109.486 106.9758 107.0143 110.3887 112.4828 111.8446 107.4246 107.0481 107.3877 112.21 110.399 111.8197 107.4518 107.5212 107.1982 112.7894 113.9937 105.8034 109.8077 106.7619 107.1918 111.1728 111.1908 112.4732 107.2614 107.7678 106.7088 111.7183 112.2977 111.0426 107.5779 107.2608 106.6584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 62.1683 -117.5545 -178.0507 2.2264 -58.2906 121.9865 179.4457 -2.5669 -0.1011 177.8863 0.7123 -179.5488 -179.6912 0.0477 0.1338 -179.5383 -178.1754 2.1524 166.9002 48.9691 -76.9226 -15.4661 -133.3972 100.7111 179.7948 0.0318 -0.1077 179.5858 60.9046 -175.7599 -57.5517 -53.7297 69.6057 -172.186 -176.9125 -53.5771 64.6312 -57.2536 68.8557 -173.6142 56.3675 -177.5232 -59.9931 -179.7824 -53.6731 63.857 60.6643 -179.3646 -58.411 -63.8955 56.0756 177.0292 -179.5247 -59.5536 61.4 -177.213 -57.3818 61.873 -52.3734 67.4579 -173.2874 63.2313 -176.9375 -57.6827 -52.8273 66.6087 -173.7826 178.847 -61.7169 57.8917 62.9611 -177.6028 -57.9942 56.7218 177.6989 -62.9779 -175.6195 -54.6424 64.6808 -60.0056 60.9714 -179.7054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00208 0.00242 0.00298 0.00313 0.00343 0.00509 0.00637 0.00833 0.01134 0.01565 0.01898 0.02773 0.03061 0.03388 0.03763 0.04000 0.04059 0.04168 0.04326 0.04486 0.04673 0.04680 0.04695 0.04712 0.04788 0.04797 0.04846 0.04895 0.04930 0.05560 0.06088 0.06117 0.09236 0.10527 0.11614 0.11833 0.11919 0.11987 0.12172 0.12300 0.12433 0.12749 0.13399 0.13699 0.13782 0.14074 0.14389 0.14949 0.15236 0.15340 0.15767 0.16654 0.17194 0.17646 0.17793 0.18222 0.19084 0.19563 0.20278 0.23303 0.24079 0.25369 0.27413 0.28479 0.28854 0.29855 0.29862 0.31789 0.32690 0.32979 0.33045 0.33090 0.33199 0.33404 0.33518 0.33615 0.33802 0.34216 0.34245 0.34525 0.34565 0.35131 0.35448 0.36110 0.36520 0.38424 0.39200 0.41452 0.48090 0.50045 0.51116 0.59900 Angle between NR and scaled steps= 0.46 degrees. Angle between quadratic step and forces= 70.27 degrees. 1 2 3 0.01106134 0.00022937 0.00000007 0.00022196 0.00000060 0.00000060 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 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 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 2.75180 2.06015 2.05579 2.05987 2.03614 2.61926 2.56517 2.56923 3.06102 2.47165 2.49107 1.91186 2.34126 3.10267 3.11664 2.89927 2.89637 2.08808 2.07397 2.07673 2.07377 2.07674 2.07435 2.06989 2.89762 2.89756 2.07940 2.07184 2.07799 2.07596 2.07054 2.07609 2.07800 1.90689 1.88297 1.90593 1.92297 1.92140 1.92313 2.28392 2.12643 1.87281 1.76428 2.36441 2.15399 2.23161 2.08684 1.96473 1.79320 2.02975 2.18086 2.07256 1.83068 1.90587 1.89469 1.92091 1.89904 2.00447 1.95760 1.94919 1.90733 1.91089 1.86708 1.86775 1.92665 1.96320 1.95206 1.87491 1.86834 1.87427 1.95843 1.92683 1.95162 1.87539 1.87660 1.87096 1.96855 1.98956 1.84662 1.91651 1.86335 1.87085 1.94033 1.94065 1.96303 1.87206 1.88090 1.86242 1.94985 1.95996 1.93806 1.87759 1.87205 1.86154 1.08504 -2.05171 -3.10757 0.03886 -1.01736 2.12907 3.13192 -0.04480 -0.00176 3.10470 0.01243 -3.13372 -3.13620 0.00083 0.00234 -3.13353 -3.10975 0.03757 2.91296 0.85467 -1.34255 -0.26993 -2.32822 1.75774 3.13801 0.00055 -0.00188 3.13436 1.06299 -3.06759 -1.00447 -0.93776 1.21485 -3.00521 -3.08771 -0.93510 1.12803 -0.99926 1.20176 -3.03014 0.98380 -3.09836 -1.04708 -3.13780 -0.93677 1.11451 1.05879 -3.13050 -1.01946 -1.11519 0.97870 3.08974 -3.13330 -1.03941 1.07163 -3.09295 -1.00150 1.07989 -0.91409 1.17736 -3.02443 1.10359 -3.08814 -1.00675 -0.92201 1.16254 -3.03308 3.12147 -1.07716 1.01040 1.09888 -3.09975 -1.01219 0.98998 3.10143 -1.09917 -3.06514 -0.95369 1.12889 -1.04730 1.06415 -3.13645 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 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 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00019 -0.00002 0.00017 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00000 -0.00004 0.00004 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00079 -0.00025 0.00095 0.00019 0.00006 -0.00016 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00006 -0.00002 0.00003 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00013 -0.00005 -0.00008 0.00009 -0.00002 -0.00006 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00004 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00007 -0.00008 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00003 -0.00007 0.00005 0.00001 -0.00001 -0.00004 0.00006 -0.03750 -0.04327 -0.03788 -0.04364 -0.03767 -0.04344 0.00057 -0.00010 -0.00013 -0.00081 -0.00578 -0.00036 -0.00516 0.00027 -0.00004 -0.00121 0.00052 -0.00064 -0.00174 -0.00189 -0.00181 -0.00254 -0.00268 -0.00260 0.00465 -0.00028 0.00020 0.00128 -0.00011 -0.00012 -0.00018 -0.00016 -0.00016 -0.00023 -0.00014 -0.00015 -0.00021 0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00009 0.00004 0.00003 -0.00002 0.00021 0.00018 0.00020 0.00020 0.00017 0.00020 0.00021 0.00019 0.00021 -0.00014 -0.00012 -0.00015 -0.00007 -0.00005 -0.00008 -0.00005 -0.00003 -0.00006 0.00005 0.00013 0.00009 0.00011 0.00018 0.00014 0.00011 0.00019 0.00014 0.00008 0.00005 0.00016 0.00011 0.00008 0.00019 0.00011 0.00008 0.00020 0.00004 -0.00019 -0.00002 0.00017 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00000 -0.00004 0.00004 0.00006 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00079 -0.00025 0.00095 0.00019 0.00006 -0.00016 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00006 -0.00003 0.00003 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00013 -0.00005 -0.00008 0.00009 -0.00002 -0.00006 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00004 0.00000 -0.00003 -0.00000 0.00000 -0.00001 0.00007 -0.00008 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00003 -0.00007 0.00005 0.00001 -0.00001 -0.00004 0.00006 -0.03750 -0.04327 -0.03788 -0.04364 -0.03767 -0.04344 0.00057 -0.00010 -0.00013 -0.00081 -0.00578 -0.00036 -0.00516 0.00027 -0.00004 -0.00121 0.00052 -0.00064 -0.00174 -0.00189 -0.00181 -0.00254 -0.00268 -0.00260 0.00465 -0.00028 0.00020 0.00128 -0.00011 -0.00012 -0.00018 -0.00016 -0.00016 -0.00023 -0.00014 -0.00015 -0.00021 0.00001 0.00000 -0.00004 -0.00004 -0.00005 -0.00009 0.00004 0.00003 -0.00002 0.00021 0.00018 0.00020 0.00020 0.00017 0.00020 0.00021 0.00019 0.00021 -0.00014 -0.00012 -0.00015 -0.00007 -0.00005 -0.00008 -0.00005 -0.00003 -0.00006 0.00005 0.00013 0.00009 0.00011 0.00018 0.00014 0.00011 0.00019 0.00014 0.00008 0.00005 0.00016 0.00011 0.00008 0.00019 0.00011 0.00008 0.00020 2.75185 2.05997 2.05578 2.06004 2.03614 2.61924 2.56519 2.56926 3.06107 2.47167 2.49105 1.91186 2.34122 3.10271 3.11670 2.89926 2.89634 2.08808 2.07395 2.07674 2.07377 2.07674 2.07437 2.06990 2.89764 2.89756 2.07937 2.07185 2.07799 2.07596 2.07055 2.07609 2.07801 1.90610 1.88272 1.90688 1.92316 1.92146 1.92297 2.28388 2.12646 1.87282 1.76429 2.36442 2.15394 2.23170 2.08677 1.96471 1.79323 2.02973 2.18089 2.07256 1.83066 1.90589 1.89470 1.92104 1.89900 2.00439 1.95769 1.94918 1.90727 1.91085 1.86712 1.86774 1.92663 1.96318 1.95209 1.87491 1.86834 1.87428 1.95847 1.92683 1.95159 1.87539 1.87660 1.87095 1.96862 1.98948 1.84663 1.91651 1.86335 1.87084 1.94035 1.94064 1.96302 1.87212 1.88087 1.86239 1.94978 1.96002 1.93807 1.87757 1.87202 1.86160 1.04754 -2.09498 3.13773 -0.00478 -1.05504 2.08563 3.13249 -0.04490 -0.00189 3.10390 0.00665 -3.13407 -3.14136 0.00110 0.00229 -3.13474 -3.10922 0.03693 2.91121 0.85278 -1.34436 -0.27247 -2.33090 1.75514 -3.14053 0.00028 -0.00168 3.13565 1.06288 -3.06771 -1.00465 -0.93792 1.21468 -3.00544 -3.08785 -0.93524 1.12782 -0.99925 1.20176 -3.03018 0.98376 -3.09841 -1.04717 -3.13776 -0.93674 1.11450 1.05900 -3.13032 -1.01926 -1.11499 0.97888 3.08994 -3.13309 -1.03922 1.07184 -3.09309 -1.00162 1.07974 -0.91416 1.17731 -3.02452 1.10354 -3.08817 -1.00681 -0.92196 1.16267 -3.03299 3.12157 -1.07698 1.01054 1.09899 -3.09957 -1.01205 0.99006 3.10148 -1.09901 -3.06503 -0.95361 1.12909 -1.04718 1.06424 -3.13625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.087236 0.011063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.253981e-06 0.000000 2.527748 0.000000 2.829272 1.077479 0.000000 3.634492 1.386053 2.244130 0.000000 1.456191 1.357428 2.132267 2.209756 0.000000 2.389733 2.217259 3.225199 2.274661 1.307942 0.000000 3.447311 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1.532691 2.504357 0.000000 6.434042 4.384221 4.767475 3.519739 5.187079 5.075837 4.084901 2.875522 4.123893 7.112869 6.968720 6.373632 2.651032 2.175220 1.097496 2.780723 0.000000 6.541734 4.533580 4.517364 4.130702 5.510195 5.800389 5.017769 3.613264 5.357247 7.136542 7.255388 6.241178 3.932945 2.202516 1.098960 2.749740 1.770464 0.000000 4.945944 3.112525 3.371731 2.760805 3.877661 4.090752 3.441585 2.879304 3.879379 5.646935 5.569494 4.734535 3.208971 2.193413 1.097393 3.476512 1.764924 1.769964 0.000000 7.891457 5.477909 5.347152 4.850251 6.719773 7.011729 5.973435 3.604184 6.216082 8.229221 8.710059 7.797593 4.007879 2.197784 2.716856 1.098963 3.073564 2.501648 3.736815 0.000000 7.821727 5.358162 5.552610 4.345462 6.474949 6.452319 5.236374 2.837922 5.218859 8.207759 8.500607 7.935858 2.765353 2.174151 2.810740 1.097700 2.640604 3.166648 3.823217 1.770941 0.000000 7.596859 5.077152 4.997196 4.345368 6.359648 6.615911 5.509219 2.895346 5.733238 7.762886 8.421062 7.721718 3.448863 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IDoAtm=111111111111111111111111111111111 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=1675515715. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.54D+01 2.44D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.95D+00 4.08D-01. 99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.36D-02 3.00D-02. 99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.95D-04 2.36D-03. 99 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.60D-06 1.88D-04. 99 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.63D-08 1.17D-05. 72 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.10D-11 6.52D-07. 9 vectors produced by pass 7 Test12= 1.16D-14 1.00D-09 XBig12= 2.96D-13 4.47D-08. 3 vectors produced by pass 8 Test12= 1.16D-14 1.00D-09 XBig12= 1.18D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 678 with 102 vectors. Isotropic polarizability for W= 0.000000 144.40 Bohr**3. 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0.65451 0.59115 0.25445 0.36506 0.21084 0.01004 0.00647 0.00555 0.00459 0.00865 1.99649 0.65090 0.69456 0.69451 0.70149 0.59594 0.33865 0.34639 0.30212 0.00652 0.00802 0.00725 0.00677 0.00461 1.99653 0.65039 0.69446 0.69399 0.70367 0.59547 0.31269 0.33520 0.33873 0.01144 0.00341 0.00238 0.00940 0.00633 0.52702 0.36398 0.00498 0.00317 0.00305 0.52750 0.38537 0.00540 0.00322 0.00270 0.52790 0.36918 0.00235 0.00636 0.00242 0.52638 0.35861 0.00233 0.00236 0.00669 0.52781 0.37061 0.00227 0.00630 0.00259 0.52744 0.38864 0.00547 0.00328 0.00260 0.53107 0.38086 0.00539 0.00396 0.00278 0.53283 0.41128 0.00543 0.00265 0.00395 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.244070 -0.015675 0.199863 0.241483 -0.221402 -0.029192 -0.354500 0.262460 0.349393 0.192479 0.195297 0.191166 -0.246481 -0.161638 -0.344382 -0.345737 0.100350 0.085245 0.076326 0.082123 0.100594 0.099515 -0.156682 -0.354216 -0.354110 0.097807 0.075814 0.091781 0.103629 0.090411 0.072568 0.075924 0.043855 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 23 24 25 C C C N N N B C C C C C C 0.334872 0.184188 0.241483 -0.221402 -0.029192 -0.005107 0.015979 -0.117783 -0.082461 -0.063505 -0.080757 -0.088813 -0.087501 0.00000 152.177 15.997 139.869 -7.927 -11.475 141.146 147.939 8.585 131.665 3.365 -16.218 140.703 -36.5414 0.0002 0.0003 0.0008 3.3936 8.0742 15.3673 44.2706 60.6799 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 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 -36.1093 44.0284 60.5827 67.2029 88.4464 113.4514 149.2036 204.0831 232.0010 241.7090 251.2410 256.6627 274.2906 291.9078 310.6779 337.3271 369.9741 402.5615 406.3066 451.3353 484.0756 659.4796 688.8676 720.8841 745.9984 784.2600 798.9988 825.5230 842.4889 921.4351 927.5953 931.2801 941.8246 981.9961 987.0671 1016.5224 1033.4908 1048.7765 1087.9350 1094.9352 1096.4279 1118.8800 1148.0302 1157.0285 1162.7885 1179.0296 1198.3521 1203.7457 1246.5293 1283.8810 1308.0548 1326.3158 1354.4878 1356.5475 1406.6806 1412.6321 1414.2466 1423.1199 1425.7828 1463.3059 1465.3290 1493.6316 1495.1670 1500.5236 1502.1243 1507.9606 1512.5801 1516.4139 1519.6896 1521.3094 1521.6096 1530.1352 1609.5294 2319.7401 2971.4469 3017.7405 3020.5954 3021.9035 3024.7932 3026.9320 3078.5320 3082.8887 3088.7680 3092.9838 3104.8347 3107.3799 3110.0061 3117.6409 3121.6546 3202.6363 3229.8130 3334.3025 3677.3886 1.0512 3.9628 3.5478 2.5229 2.5538 3.3400 3.0765 3.3264 1.5527 1.0929 1.7321 1.1093 1.1942 1.9205 2.7210 3.6578 2.6282 2.3110 2.4046 2.5475 3.0342 3.7324 5.9549 3.8452 3.0773 1.3004 2.2587 1.6613 1.8082 2.0300 1.2069 1.1979 1.6222 1.3537 1.3934 1.2659 1.7344 3.7307 1.9725 1.8513 2.1934 1.6488 2.2824 1.7126 1.3370 1.8094 1.9095 1.8417 2.0196 1.6567 1.9504 3.5967 1.2935 1.2951 1.2975 1.4757 2.6429 1.2375 1.2439 1.5015 2.0381 1.9515 1.1624 1.0472 1.0649 1.0480 1.0521 1.0497 1.0469 1.0488 1.0433 1.5479 3.6954 1.0839 1.0809 1.0370 1.0374 1.0392 1.0701 1.0490 1.1010 1.1003 1.1003 1.0990 1.1012 1.0326 1.1003 1.0987 1.0999 1.1076 1.1068 1.1007 1.0836 0.0008 0.0045 0.0077 0.0067 0.0118 0.0253 0.0404 0.0816 0.0492 0.0376 0.0644 0.0431 0.0529 0.0964 0.1547 0.2452 0.2120 0.2207 0.2339 0.3058 0.4189 0.9564 1.6649 1.1773 1.0090 0.4712 0.8496 0.6670 0.7562 1.0155 0.6118 0.6121 0.8478 0.7691 0.7999 0.7707 1.0915 2.4177 1.3755 1.3077 1.5536 1.2162 1.7723 1.3508 1.0651 1.4820 1.6156 1.5723 1.8489 1.6090 1.9662 3.7277 1.3982 1.4042 1.5127 1.7350 3.1144 1.4767 1.4899 1.8943 2.5784 2.5651 1.5310 1.3892 1.4157 1.4041 1.4182 1.4222 1.4245 1.4302 1.4232 2.1353 5.6404 3.4364 5.6229 5.5642 5.5770 5.5914 5.7688 5.6628 6.1478 6.1613 6.1847 6.1943 6.2545 5.8745 6.2702 6.2920 6.3148 6.6933 6.8027 7.2097 8.6341 0.0316 0.0292 2.0070 0.2430 0.0262 1.3089 0.4479 0.4045 0.5670 0.3411 0.2780 0.1869 0.8754 0.7979 1.6747 2.3882 1.2556 3.3758 9.6147 2.2455 6.8408 4.0523 3.2001 4.9895 9.8447 87.4300 14.0052 2.6194 25.1338 1.0351 0.8215 1.3380 1.6955 1.4882 0.1820 27.5155 25.3720 19.1350 0.4093 48.7777 34.5764 31.7906 3.6462 6.8718 0.0945 45.5452 1.8129 3.2714 91.7396 13.4884 9.7329 1.4987 0.6142 1.8376 2.7936 4.1002 36.9726 4.4042 1.4374 7.5196 9.1172 24.7703 17.8409 0.8849 0.8599 1.2955 1.4418 2.6647 6.8953 0.8831 4.5016 3.3101 40.4015 282.3653 66.9876 55.3168 112.2098 68.3406 10.3907 85.4365 15.9953 168.8880 64.9764 83.8711 65.9419 11.0440 56.9243 61.4549 57.9179 1.9467 0.0117 5.1317 143.1521 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 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AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6302,.1205,-.1455;-.2957,-1.2083,.8108;.2663,-1.5929,1.6457;-1.6169,-1.4036,.4399;.2611,-.3736,-.1035;-.5847,-.011,-1.033;-1.6897,-.6379,-.6812;-2.8568,-2.2807,1.0032;-2.5192,-.5168,-1.2475;2.3129,-.7213,-.2627;1.7163,.7946,-.995;1.8478,.6528,.7805;-3.8532,-1.838,.4147;-3.002,-2.0342,2.6199;-3.284,-.5645,2.9583;-4.0943,-2.9183,3.2316;-4.2252,-.2397,2.4967;-3.3711,-.3916,4.0401;-2.4953,.0996,2.5825;-4.2326,-2.7253,4.3046;-5.057,-2.7343,2.7373;-3.8687,-3.9838,3.1147;-2.632,-3.8531,.5593;-2.4972,-4.0284,-.958;-1.4581,-4.5393,1.268;-3.3373,-3.5628,-1.4867;-1.5759,-3.559,-1.3321;-2.4572,-5.0848,-1.2568;-1.5634,-4.4997,2.3579;-1.3586,-5.5954,.9823;-.505,-4.053,1.0144;-3.5482,-4.3832,.8598;-2.0524,-2.3032,3.1168; Gaussian 16 GINC-IRENE3265 ZOUBRITL MeQHBiPr-H2 ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=checkguess=tcheck 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 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6302,.1205,-.1455;-.2957,-1.2083,.8108;.2663,-1.5929,1.6457;-1.6169,-1.4036,.4399;.2611,-.3736,-.1035;-.5847,-.011,-1.033;-1.6897,-.6379,-.6812;-2.8568,-2.2807,1.0032;-2.5192,-.5168,-1.2475;2.3129,-.7213,-.2627;1.7163,.7946,-.995;1.8478,.6528,.7805;-3.8532,-1.838,.4147;-3.002,-2.0342,2.6199;-3.284,-.5645,2.9583;-4.0943,-2.9184,3.2316;-4.2252,-.2397,2.4967;-3.3711,-.3916,4.0401;-2.4953,.0996,2.5825;-4.2326,-2.7253,4.3046;-5.057,-2.7343,2.7373;-3.8687,-3.9838,3.1147;-2.632,-3.8531,.5593;-2.4972,-4.0284,-.958;-1.4581,-4.5393,1.268;-3.3373,-3.5628,-1.4867;-1.5759,-3.559,-1.3321;-2.4572,-5.0848,-1.2568;-1.5634,-4.4997,2.3579;-1.3586,-5.5954,.9823;-.505,-4.053,1.0144;-3.5482,-4.3832,.8598;-2.0524,-2.3032,3.1168; nprocshared=64 mem=60GB oldchk=MeQHBiPr-H2_rough.chk chk=MeQHBiPr-H2.chk # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=6,10=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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=6,18=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 MeQHBiPr-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00239 0.00242 0.00313 0.00318 0.00343 0.00507 0.00637 0.00839 0.01141 0.01576 0.01910 0.02776 0.03058 0.03389 0.03752 0.04001 0.04056 0.04170 0.04323 0.04487 0.04673 0.04682 0.04695 0.04713 0.04788 0.04800 0.04850 0.04910 0.04935 0.05574 0.06096 0.06128 0.09190 0.10530 0.11613 0.11831 0.11920 0.11986 0.12173 0.12305 0.12424 0.12747 0.13402 0.13696 0.13793 0.14074 0.14395 0.14948 0.15240 0.15397 0.15778 0.16662 0.17193 0.17646 0.17798 0.18256 0.19095 0.19567 0.20402 0.23308 0.24097 0.25357 0.27482 0.28481 0.28854 0.29857 0.29876 0.31799 0.32696 0.32980 0.33046 0.33091 0.33202 0.33404 0.33518 0.33623 0.33802 0.34219 0.34252 0.34535 0.34602 0.35171 0.35436 0.36087 0.36530 0.38440 0.39219 0.41379 0.48099 0.50309 0.51119 0.60089 -1.64606326e-09 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 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 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 2.75271 2.05745 2.05399 2.05819 2.03377 2.61513 2.56248 2.56534 3.05735 2.46419 2.48534 1.91046 2.34100 3.09761 3.11247 2.89753 2.89450 2.08566 2.07261 2.07496 2.07200 2.07483 2.07311 2.06777 2.89553 2.89606 2.07686 2.07018 2.07645 2.07426 2.06853 2.07437 2.07608 1.90335 1.88351 1.90749 1.92283 1.92360 1.92245 2.28582 2.12560 1.87176 1.76667 2.35734 2.15857 2.22972 2.09078 1.96263 1.79839 2.02532 2.18422 2.07364 1.83497 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2.75271 2.05745 2.05398 2.05820 2.03377 2.61512 2.56247 2.56534 3.05735 2.46420 2.48534 1.91046 2.34099 3.09761 3.11247 2.89753 2.89450 2.08566 2.07261 2.07495 2.07200 2.07483 2.07311 2.06777 2.89552 2.89606 2.07686 2.07018 2.07645 2.07426 2.06853 2.07437 2.07608 1.90336 1.88347 1.90748 1.92286 1.92359 1.92247 2.28579 2.12562 1.87177 1.76667 2.35728 2.15862 2.22969 2.09081 1.96263 1.79840 2.02531 2.18423 2.07364 1.83499 1.90693 1.89498 1.91575 1.89788 2.00552 1.95792 1.95083 1.90436 1.91041 1.86826 1.86803 1.92549 1.96043 1.95357 1.87586 1.87008 1.87421 1.95594 1.92626 1.95245 1.87627 1.87736 1.87171 1.96906 1.98895 1.84776 1.91564 1.86342 1.87071 1.94074 1.94110 1.96012 1.87453 1.88017 1.86293 1.95025 1.95639 1.93866 1.87756 1.87410 1.86233 0.97132 -2.18306 3.06004 -0.09435 -1.13256 1.99624 3.13326 -0.04643 -0.00292 3.10057 -0.00493 -3.13451 3.13186 0.00228 0.00294 -3.13671 -3.10631 0.03722 2.90888 0.85379 -1.34565 -0.27763 -2.33272 1.75102 -3.13111 -0.00047 -0.00165 3.13813 1.06190 -3.06785 -1.00528 -0.94175 1.21169 -3.00893 -3.08685 -0.93342 1.12915 -0.99714 1.20260 -3.02907 0.99054 -3.09291 -1.04139 -3.13800 -0.93826 1.11325 1.06309 -3.12764 -1.01757 -1.11287 0.97958 3.08965 -3.13170 -1.03924 1.07083 -3.09798 -1.00745 1.07505 -0.91790 1.17263 -3.02806 1.10107 -3.09158 -1.00909 -0.92521 1.16303 -3.03360 3.11940 -1.07554 1.01102 1.09738 -3.09756 -1.01101 0.98414 3.09330 -1.10828 -3.07150 -0.96234 1.11926 -1.05410 1.05506 3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000721 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.482509e-09 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4567 1.0888 1.0869 1.0891 1.0762 1.3839 1.356 1.3575 1.6179 1.304 1.3152 1.011 1.2388 1.6392 1.6471 1.5333 1.5317 1.1037 1.0968 1.098 1.0965 1.098 1.097 1.0942 1.5322 1.5325 1.099 1.0955 1.0988 1.0976 1.0946 1.0977 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.0539 107.9174 109.2911 110.1701 110.2144 110.148 130.9676 121.7879 107.2439 101.2228 135.0655 123.6769 127.7535 119.7926 112.4505 103.0402 116.0423 125.1466 118.811 105.1361 109.2613 108.5736 109.7636 108.74 114.9083 112.18 111.7737 109.1122 109.4585 107.0433 107.0304 110.3226 112.3243 111.9314 107.4787 107.1478 107.3841 112.067 110.3664 111.8673 107.5025 107.5651 107.2413 112.8185 113.9587 105.8687 109.7579 106.7661 107.1838 111.1961 111.2167 112.3064 107.403 107.7259 106.7383 111.7409 112.093 111.0766 107.5761 107.3784 106.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 55.6381 -125.0924 175.3117 -5.4188 -64.9058 114.3637 179.5253 -2.6633 -0.1678 177.6437 -0.2825 -179.5966 179.4448 0.1308 0.1688 -179.7209 -177.9739 2.1365 166.6716 48.9236 -77.0968 -15.9083 -133.6563 100.3233 -179.4016 -0.0266 -0.0952 179.8019 60.8403 -175.7772 -57.6006 -53.9603 69.4222 -172.4012 -176.8648 -53.4822 64.6944 -57.1297 68.9061 -173.5505 56.7538 -177.2103 -59.667 -179.7949 -53.7591 63.7843 60.9091 -179.2019 -58.3038 -63.7635 56.1255 177.0236 -179.4341 -59.5451 61.353 -177.502 -57.7233 61.595 -52.5933 67.1854 -173.4964 63.0855 -177.1358 -57.8176 -53.0123 66.6353 -173.8138 178.7269 -61.6255 57.9254 62.8735 -177.479 -57.928 56.3865 177.2323 -63.5008 -175.9852 -55.1394 64.1275 -60.3964 60.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 1 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. 33 33 33 1.00e+00 60 F 0.000000 2.527748 0.000000 2.829272 1.077479 0.000000 3.634492 1.386053 2.244130 0.000000 1.456191 1.357428 2.132267 2.209756 0.000000 2.389733 2.217259 3.225199 2.274661 1.307942 0.000000 3.447311 2.119972 3.186260 1.359578 2.051592 1.318218 0.000000 5.217144 2.783178 3.261816 1.619823 3.818741 3.802562 2.626370 0.000000 4.340339 3.107831 4.157877 2.109060 3.009879 2.011013 1.011713 2.879383 0.000000 1.090186 2.862577 2.930945 4.049978 2.087133 3.081198 4.025241 5.546145 4.935676 0.000000 1.087879 3.364599 3.843999 4.242769 2.068102 2.438209 3.708225 5.861983 4.441021 1.786109 0.000000 1.090036 2.838926 2.879816 4.043416 2.086335 3.105890 4.039353 5.548719 4.954986 1.786893 1.786080 0.000000 5.849543 3.634378 4.306421 2.278206 4.397720 4.014507 2.705873 1.238943 2.507572 6.302849 6.319509 6.232103 0.000000 5.809290 3.358439 3.438812 2.658694 4.563147 4.824944 3.816943 1.641861 4.182438 6.187186 6.582699 5.841582 2.371946 0.000000 5.852536 3.735778 3.922345 3.134592 4.688133 4.850020 3.974042 2.636288 4.275066 6.459442 6.517561 5.706124 2.901002 1.534226 0.000000 7.308245 4.818133 4.825644 4.028140 6.047196 6.241542 5.127658 2.627579 5.320846 7.621679 8.087877 7.353258 3.026649 1.532691 2.504357 0.000000 6.434042 4.384221 4.767475 3.519739 5.187079 5.075837 4.084901 2.875522 4.123893 7.112869 6.968720 6.373632 2.651032 2.175220 1.097496 2.780723 0.000000 6.541734 4.533580 4.517364 4.130702 5.510195 5.800389 5.017769 3.613264 5.357247 7.136542 7.255388 6.241178 3.932945 2.202516 1.098960 2.749740 1.770464 0.000000 4.945944 3.112525 3.371731 2.760805 3.877661 4.090752 3.441585 2.879304 3.879379 5.646935 5.569494 4.734535 3.208971 2.193413 1.097393 3.476512 1.764924 1.769964 0.000000 7.891457 5.477909 5.347152 4.850251 6.719773 7.011729 5.973435 3.604184 6.216082 8.229221 8.710059 7.797593 4.007879 2.197784 2.716856 1.098963 3.073564 2.501648 3.736815 0.000000 7.821727 5.358162 5.552610 4.345462 6.474949 6.452319 5.236374 2.837922 5.218859 8.207759 8.500607 7.935858 2.765353 2.174151 2.810740 1.097700 2.640604 3.166648 3.823217 1.770941 0.000000 7.596859 5.077152 4.997196 4.345368 6.359648 6.615911 5.509219 2.895346 5.733238 7.762886 8.421062 7.721718 3.448863 2.190183 3.472407 1.095340 3.811463 3.742691 4.340884 1.769826 1.765145 0.000000 5.869647 3.537814 3.832554 2.654114 4.573374 4.635490 3.572651 1.649257 3.795779 5.910615 6.551621 6.357729 2.360616 2.773351 4.122465 3.186472 4.398670 4.964250 4.442454 4.226288 3.446158 2.841927 0.000000 5.908432 3.990992 4.510848 3.101372 4.657874 4.449992 3.496302 2.651477 3.523590 5.878532 6.404340 6.619339 2.919028 4.127176 5.287258 4.619141 5.410692 6.242679 5.438344 5.692584 4.677909 4.297674 1.533353 0.000000 5.766247 3.557464 3.434694 3.247001 4.710551 5.153831 4.367298 2.669789 4.861471 5.580347 6.606647 6.174531 3.709584 3.238338 4.689292 3.665112 5.258599 5.342951 4.931802 4.495522 4.285880 3.087028 1.533325 2.509120 0.000000 6.327916 4.480312 5.165091 3.366541 5.003274 4.516409 3.452338 2.841507 3.163035 6.441826 6.690835 7.056738 2.618407 4.394683 5.361925 4.821899 5.262958 6.372007 5.538969 5.919635 4.635250 4.651005 2.183481 1.096373 3.474585 0.000000 5.022528 3.428731 4.015738 2.790536 3.876887 3.695889 2.994856 2.954406 3.186197 4.931343 5.468529 5.824430 3.346486 4.469619 5.503810 5.251761 5.718081 6.489636 5.436403 6.286997 5.418354 5.021111 2.186165 1.099625 2.781232 1.768244 0.000000 6.710993 4.896297 5.294777 4.139523 5.560058 5.412883 4.549191 3.623576 4.568439 6.540768 7.214779 7.456809 3.909478 4.963047 6.235634 5.245907 6.378833 7.135666 6.451289 6.296715 5.313801 4.723777 2.201310 1.098552 2.769460 1.773114 1.763691 0.000000 6.149208 3.851487 3.507735 3.642406 5.139241 5.709973 4.915814 2.903856 5.456753 6.014088 7.073022 6.377553 4.012942 2.866565 4.336661 3.109659 5.025175 4.793147 4.698142 3.750113 3.932688 2.480602 2.189745 3.476963 1.095683 4.336465 3.808029 3.769168 0.000000 6.548104 4.517316 4.370394 4.234624 5.574043 5.987144 5.239646 3.637691 5.666737 6.227939 7.361872 7.025878 4.545670 4.250284 5.737710 4.439626 6.260554 6.362354 6.023765 5.247401 4.994394 3.666699 2.199170 2.741713 1.098621 3.760682 3.090492 2.545808 1.770467 0.000000 4.829383 2.859641 2.654317 2.930066 3.921017 4.531584 3.992616 2.944867 4.655944 4.546602 5.698304 5.266443 4.059032 3.590045 4.865274 4.368871 5.529774 5.547533 4.864591 5.146236 5.042621 3.966163 2.184285 2.803506 1.099632 3.810152 2.626147 3.167565 1.767688 1.763175 0.000000 6.936175 4.545438 4.790971 3.575490 5.613870 5.610784 4.456015 2.217957 4.522058 7.001563 7.613444 7.381391 2.601767 2.985662 4.365273 2.840689 4.506264 5.106674 4.916451 3.883781 2.918950 2.312259 1.100370 2.129596 2.135250 2.494707 3.061731 2.482449 2.489393 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-0.01655 0.04584 0.01329 0.00529 0.00885 0.00788 0.01267 1.10431 0.88498 0.21252 0.21551 0.21241 0.73462 0.50723 0.51004 0.50289 0.48529 0.30358 0.31295 0.32609 0.17807 -0.01250 -0.00269 0.02632 0.01522 0.00869 0.00323 0.01471 0.00581 0.27193 0.48259 0.06833 0.00327 0.01043 0.00508 0.00631 0.27263 0.48599 0.08167 -0.00241 0.00506 0.00472 0.01209 0.27310 0.48975 0.08377 -0.00495 0.00887 0.00753 0.00607 0.27259 0.48829 0.08560 -0.00558 0.00500 0.00503 0.01194 0.27178 0.48401 0.06586 0.00067 0.01040 0.00500 0.00644 0.27317 0.48167 0.07874 0.00950 0.00527 0.01218 0.00523 1.10439 0.88511 0.20249 0.22723 0.19699 0.72580 0.48833 0.53822 0.48451 0.50542 0.29552 0.36534 0.24080 -0.38618 -0.04501 -0.00624 -0.06904 0.01648 0.01100 0.00981 0.00783 0.01366 1.10432 0.88496 0.21295 0.21331 0.21333 0.73478 0.50390 0.50259 0.51085 0.49361 0.33786 0.35255 0.27031 0.32921 0.01330 0.03775 0.00431 0.00951 0.01184 0.01112 0.00932 0.00622 1.10432 0.88493 0.21178 0.21247 0.21601 0.73352 0.50536 0.50220 0.50952 0.49457 0.29437 0.33476 0.33508 0.19674 -0.01039 0.01690 0.01572 0.01613 0.00521 0.00347 0.01391 0.00915 0.27244 0.48382 0.06951 -0.00789 0.00942 0.00642 0.00623 0.27268 0.48945 0.07791 -0.01374 0.01013 0.00644 0.00547 0.27239 0.48574 0.07889 0.00356 0.00504 0.01181 0.00508 0.27296 0.47839 0.07327 0.01616 0.00502 0.00494 0.01255 0.27235 0.48459 0.07895 -0.00656 0.00489 0.01169 0.00534 0.27277 0.48873 0.09180 -0.01569 0.01021 0.00648 0.00541 0.27458 0.48209 0.08662 -0.03419 0.00995 0.00732 0.00511 0.27476 0.48640 0.12137 -0.01685 0.00998 0.00475 0.00719 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.398039 -0.823007 0.286043 -0.073055 0.393421 -0.057774 -0.087117 0.022600 0.451062 0.215714 0.214379 0.223900 -0.108706 0.143831 -0.679161 -0.549275 0.152069 0.140247 0.135867 0.137128 0.155842 0.134236 0.187538 -0.767903 -0.605715 0.160058 0.151667 0.137491 0.136704 0.148747 0.140287 0.168518 0.112404 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.380058 -0.375968 -0.350518 -0.317012 -0.302379 0.010814 0.031922 0.048820 0.051500 0.053265 1.198944 1.345282 1.273173 1.090175 1.321312 1.956168 0.152552 0.159839 0.159401 0.227390 5.415588242341D+02 7.7922 4.7602 -2.7755 9.5436 -99.3909 -103.5048 -91.7789 -15.8025 13.9786 4.9655 -1.1660 -5.2800 6.4460 -15.8025 13.9786 4.9655 546.7310 565.5979 -240.5967 204.3721 219.1704 -122.4097 180.8903 181.0818 -86.5847 -20.1484 -3436.7731 -3633.5106 -1676.4632 -1416.8228 918.7437 -1363.6095 558.8854 840.5704 546.7099 -1236.7142 -884.1415 -890.8846 244.2763 296.6279 -465.4650 0 -544.0481486 6.919E-9 2.498E-6 -0.8669133,-3.9255166,4.7924299,-11.7487814,10.3927628,3.6917226 C01 [X(C9H20B1N3)] 3.065685 1.8727944 -1.0919617 0.000007833 -0.000006151 0.000005088 0.000002147 0.000001073 -0.000003211 -0.000001177 -0.000002644 0.000002544 0.000003726 -0.000000780 0.000000114 0.000004399 -0.000000285 -0.000005242 0.000000223 -0.000003676 0.000004263 0.000000267 0.000002445 -0.000002038 -0.000001097 0.000001056 -0.000000614 0.000003930 0.000000813 0.000000088 0.000003606 -0.000005238 0.000004957 -0.000001542 -0.000005161 0.000002796 0.000004092 -0.000003542 0.000006331 0.000001523 0.000002304 -0.000000941 -0.000000252 0.000000666 -0.000001102 0.000000678 0.000000888 -0.000000338 -0.000001943 0.000002598 -0.000001430 0.000001362 0.000002505 -0.000001197 0.000000039 0.000001302 -0.000000934 0.000001282 0.000000395 -0.000000075 -0.000002635 0.000002104 -0.000001710 -0.000001640 0.000003242 -0.000002069 -0.000003394 0.000002241 -0.000001217 -0.000001474 0.000001160 -0.000000550 -0.000000917 0.000000504 -0.000000347 -0.000004262 -0.000000679 -0.000000519 0.000000361 0.000001954 -0.000000870 -0.000000370 -0.000000531 -0.000000094 -0.000001929 0.000001305 -0.000000648 -0.000003424 -0.000000319 -0.000000236 -0.000003652 -0.000000220 -0.000000202 -0.000001825 -0.000001442 0.000000891 -0.000001902 0.000002156 -0.000001230 -0.000002035 -0.000000044 -0.000000257 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6259,.1207,-.1325;-.302,-1.2111,.8103;.2577,-1.5963,1.6449;-1.6208,-1.4019,.4367;.2587,-.3813,-.1039;-.5839,-.0195,-1.031;-1.6909,-.639,-.684;-2.8562,-2.2796,1.0032;-2.5167,-.5172,-1.2544;2.3145,-.7224,-.1169;1.7533,.6918,-1.0485;1.7929,.7591,.734;-3.8586,-1.8388,.424;-2.997,-2.0357,2.618;-3.2783,-.5676,2.9594;-4.0856,-2.9203,3.2334;-4.2225,-.2448,2.5042;-3.3592,-.3991,4.0414;-2.4932,.0983,2.5819;-4.2143,-2.7293,4.307;-5.0507,-2.7322,2.7469;-3.863,-3.9847,3.1116;-2.6337,-3.8489,.5555;-2.5032,-4.0213,-.9615;-1.4575,-4.5357,1.258;-3.3453,-3.5576,-1.4867;-1.5832,-3.5525,-1.3373;-2.4642,-5.0771,-1.259;-1.5551,-4.4934,2.3474;-1.3669,-5.5922,.9741;-.5051,-4.0553,.995;-3.5472,-4.38,.8575;-2.0458,-2.3054,3.1085; Gaussian 16 GINC-IRENE3265 ZOUBRITL MeQHBiPr-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 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s23;s14;/rC:1.6259,.1207,-.1325;-.302,-1.2111,.8103;.2577,-1.5963,1.6449;-1.6208,-1.4019,.4367;.2587,-.3814,-.1039;-.5839,-.0195,-1.031;-1.6909,-.639,-.684;-2.8562,-2.2796,1.0032;-2.5167,-.5172,-1.2544;2.3145,-.7224,-.1169;1.7533,.6918,-1.0485;1.7929,.7591,.734;-3.8586,-1.8388,.424;-2.997,-2.0357,2.618;-3.2783,-.5676,2.9594;-4.0856,-2.9203,3.2334;-4.2225,-.2448,2.5042;-3.3592,-.3991,4.0414;-2.4932,.0983,2.5819;-4.2143,-2.7293,4.307;-5.0507,-2.7322,2.7469;-3.863,-3.9847,3.1116;-2.6337,-3.8489,.5555;-2.5032,-4.0213,-.9615;-1.4575,-4.5357,1.258;-3.3453,-3.5576,-1.4867;-1.5832,-3.5525,-1.3373;-2.4642,-5.0771,-1.259;-1.5551,-4.4934,2.3474;-1.3669,-5.5922,.9741;-.5051,-4.0553,.995;-3.5472,-4.38,.8575;-2.0458,-2.3054,3.1085; MeQHBiPr-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4567 1.0888 1.0869 1.0891 1.0762 1.3839 1.356 1.3575 1.6179 1.304 1.3152 1.011 1.2388 1.6392 1.6471 1.5333 1.5317 1.1037 1.0968 1.098 1.0965 1.098 1.097 1.0942 1.5322 1.5325 1.099 1.0955 1.0988 1.0976 1.0946 1.0977 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.0539 107.9174 109.2911 110.1701 110.2144 110.148 130.9676 121.7879 107.2439 101.2228 135.0655 123.6769 127.7535 119.7926 112.4505 103.0402 116.0423 125.1466 118.811 105.1361 109.2613 108.5736 109.7636 108.74 114.9083 112.18 111.7737 109.1122 109.4585 107.0433 107.0304 110.3226 112.3243 111.9314 107.4787 107.1478 107.3841 112.067 110.3664 111.8673 107.5025 107.5651 107.2413 112.8185 113.9587 105.8687 109.7579 106.7661 107.1838 111.1961 111.2167 112.3064 107.403 107.7259 106.7383 111.7409 112.093 111.0766 107.5761 107.3784 106.7037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 55.6381 -125.0924 175.3117 -5.4188 -64.9058 114.3637 179.5253 -2.6633 -0.1678 177.6437 -0.2825 -179.5966 179.4448 0.1308 0.1688 -179.7209 -177.9739 2.1365 166.6716 48.9236 -77.0968 -15.9083 -133.6563 100.3233 -179.4016 -0.0266 -0.0952 179.8019 60.8403 -175.7772 -57.6006 -53.9603 69.4222 -172.4012 -176.8648 -53.4822 64.6944 -57.1297 68.9061 -173.5505 56.7538 -177.2103 -59.667 -179.7949 -53.7591 63.7843 60.9091 -179.2019 -58.3038 -63.7635 56.1255 177.0236 -179.4341 -59.5451 61.353 -177.502 -57.7233 61.595 -52.5933 67.1854 -173.4964 63.0855 -177.1358 -57.8176 -53.0123 66.6353 -173.8138 178.7269 -61.6255 57.9254 62.8735 -177.479 -57.928 56.3865 177.2323 -63.5008 -175.9852 -55.1394 64.1275 -60.3964 60.4494 179.7163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00227 0.00235 0.00301 0.00311 0.00333 0.00516 0.00591 0.00835 0.01159 0.01568 0.01895 0.02769 0.03045 0.03359 0.03679 0.03956 0.04016 0.04136 0.04243 0.04363 0.04563 0.04567 0.04581 0.04606 0.04672 0.04686 0.04775 0.04831 0.04851 0.05547 0.06012 0.06025 0.09123 0.10369 0.11527 0.11587 0.11641 0.11848 0.11921 0.12054 0.12294 0.12710 0.13250 0.13621 0.13639 0.13840 0.14187 0.14676 0.14966 0.15469 0.15691 0.16611 0.17061 0.17434 0.17697 0.18234 0.18571 0.19473 0.20178 0.23274 0.24202 0.25210 0.26848 0.28198 0.28551 0.29563 0.29591 0.31523 0.32333 0.32436 0.32522 0.32581 0.32667 0.32871 0.32930 0.33106 0.33246 0.33760 0.33780 0.34083 0.34153 0.34543 0.34951 0.35535 0.36022 0.37827 0.38601 0.40734 0.47476 0.49255 0.50433 0.59386 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00013431 0.00000001 0.00000001 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 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 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 2.75271 2.05745 2.05399 2.05819 2.03377 2.61513 2.56248 2.56534 3.05735 2.46419 2.48534 1.91046 2.34100 3.09761 3.11247 2.89753 2.89450 2.08566 2.07261 2.07496 2.07200 2.07483 2.07311 2.06777 2.89553 2.89606 2.07686 2.07018 2.07645 2.07426 2.06853 2.07437 2.07608 1.90335 1.88351 1.90749 1.92283 1.92360 1.92245 2.28582 2.12560 1.87176 1.76667 2.35734 2.15857 2.22972 2.09078 1.96263 1.79839 2.02532 2.18422 2.07364 1.83497 1.90697 1.89497 1.91574 1.89787 2.00553 1.95791 1.95082 1.90437 1.91041 1.86826 1.86803 1.92549 1.96043 1.95357 1.87586 1.87008 1.87421 1.95594 1.92626 1.95245 1.87627 1.87737 1.87171 1.96905 1.98895 1.84776 1.91564 1.86342 1.87071 1.94074 1.94110 1.96012 1.87454 1.88017 1.86293 1.95025 1.95639 1.93865 1.87756 1.87411 1.86233 0.97107 -2.18327 3.05977 -0.09458 -1.13282 1.99602 3.13331 -0.04648 -0.00293 3.10047 -0.00493 -3.13455 3.13190 0.00228 0.00295 -3.13672 -3.10623 0.03729 2.90897 0.85388 -1.34559 -0.27765 -2.33274 1.75097 -3.13115 -0.00046 -0.00166 3.13813 1.06186 -3.06789 -1.00532 -0.94179 1.21165 -3.00897 -3.08687 -0.93344 1.12913 -0.99710 1.20264 -3.02903 0.99054 -3.09290 -1.04138 -3.13801 -0.93827 1.11325 1.06307 -3.12766 -1.01759 -1.11288 0.97957 3.08964 -3.13172 -1.03926 1.07081 -3.09799 -1.00746 1.07504 -0.91793 1.17261 -3.02808 1.10105 -3.09160 -1.00911 -0.92524 1.16300 -3.03362 3.11937 -1.07557 1.01099 1.09735 -3.09759 -1.01103 0.98413 3.09329 -1.10830 -3.07152 -0.96236 1.11924 -1.05412 1.05504 3.13664 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -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 0.00025 0.00021 0.00027 0.00022 0.00026 0.00021 -0.00004 0.00005 0.00000 0.00010 0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00009 -0.00007 -0.00009 -0.00009 -0.00006 0.00002 0.00002 0.00005 0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -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 0.00025 0.00021 0.00027 0.00022 0.00026 0.00021 -0.00004 0.00005 0.00000 0.00010 0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00009 -0.00007 -0.00009 -0.00009 -0.00006 0.00002 0.00002 0.00005 0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.75271 2.05745 2.05398 2.05820 2.03377 2.61512 2.56247 2.56534 3.05735 2.46419 2.48534 1.91046 2.34099 3.09761 3.11247 2.89753 2.89450 2.08566 2.07261 2.07495 2.07200 2.07483 2.07311 2.06777 2.89552 2.89606 2.07686 2.07018 2.07645 2.07426 2.06853 2.07437 2.07608 1.90336 1.88347 1.90748 1.92286 1.92360 1.92246 2.28579 2.12561 1.87177 1.76667 2.35728 2.15862 2.22969 2.09081 1.96263 1.79840 2.02531 2.18423 2.07364 1.83499 1.90693 1.89498 1.91575 1.89788 2.00552 1.95792 1.95083 1.90436 1.91041 1.86826 1.86803 1.92549 1.96043 1.95357 1.87586 1.87008 1.87421 1.95594 1.92626 1.95245 1.87628 1.87736 1.87171 1.96906 1.98895 1.84776 1.91564 1.86342 1.87071 1.94074 1.94110 1.96012 1.87453 1.88017 1.86293 1.95025 1.95639 1.93866 1.87756 1.87410 1.86233 0.97132 -2.18307 3.06003 -0.09435 -1.13256 1.99624 3.13326 -0.04643 -0.00292 3.10057 -0.00493 -3.13451 3.13186 0.00228 0.00294 -3.13671 -3.10632 0.03722 2.90888 0.85379 -1.34565 -0.27763 -2.33272 1.75103 -3.13111 -0.00047 -0.00165 3.13813 1.06190 -3.06785 -1.00528 -0.94175 1.21169 -3.00893 -3.08685 -0.93342 1.12915 -0.99714 1.20260 -3.02907 0.99054 -3.09291 -1.04139 -3.13800 -0.93826 1.11325 1.06309 -3.12764 -1.01757 -1.11287 0.97958 3.08965 -3.13170 -1.03924 1.07083 -3.09798 -1.00745 1.07505 -0.91790 1.17263 -3.02806 1.10107 -3.09158 -1.00909 -0.92521 1.16303 -3.03360 3.11940 -1.07554 1.01101 1.09738 -3.09756 -1.01101 0.98414 3.09330 -1.10828 -3.07150 -0.96234 1.11926 -1.05410 1.05506 3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000720 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.506953e-09 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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 10 11 12 3 4 5 7 8 6 7 9 13 14 23 15 16 33 17 18 19 20 21 22 24 25 32 26 27 28 29 30 31 1.4567 1.0888 1.0869 1.0891 1.0762 1.3839 1.356 1.3575 1.6179 1.304 1.3152 1.011 1.2388 1.6392 1.6471 1.5333 1.5317 1.1037 1.0968 1.098 1.0965 1.098 1.097 1.0942 1.5322 1.5325 1.099 1.0955 1.0988 1.0976 1.0946 1.0977 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 23 14 23 23 15 16 33 16 33 33 17 18 19 18 19 19 20 21 22 21 22 22 24 25 32 25 32 32 26 27 28 27 28 28 29 30 31 30 31 31 109.0539 107.9174 109.2911 110.1701 110.2144 110.148 130.9676 121.7879 107.2439 101.2228 135.0655 123.6769 127.7535 119.7926 112.4505 103.0402 116.0423 125.1466 118.811 105.1361 109.2613 108.5736 109.7636 108.74 114.9083 112.18 111.7737 109.1122 109.4585 107.0433 107.0304 110.3226 112.3243 111.9314 107.4787 107.1478 107.3841 112.067 110.3664 111.8673 107.5025 107.5651 107.2413 112.8185 113.9587 105.8687 109.7579 106.7661 107.1838 111.1961 111.2167 112.3064 107.403 107.7259 106.7383 111.7409 112.093 111.0766 107.5761 107.3784 106.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 23 23 23 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 33 33 33 8 8 8 15 15 15 33 33 33 8 8 8 25 25 25 32 32 32 8 8 8 24 24 24 32 32 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 23 13 14 23 7 7 4 9 15 16 33 15 16 33 15 16 33 24 25 32 24 25 32 24 25 32 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 55.6381 -125.0924 175.3117 -5.4188 -64.9058 114.3637 179.5253 -2.6633 -0.1678 177.6437 -0.2825 -179.5966 179.4448 0.1308 0.1688 -179.7209 -177.9739 2.1365 166.6716 48.9236 -77.0968 -15.9083 -133.6563 100.3233 -179.4016 -0.0266 -0.0952 179.8019 60.8403 -175.7772 -57.6006 -53.9603 69.4222 -172.4012 -176.8648 -53.4822 64.6944 -57.1297 68.9061 -173.5505 56.7538 -177.2103 -59.667 -179.7949 -53.7591 63.7843 60.9091 -179.2019 -58.3038 -63.7635 56.1255 177.0236 -179.4341 -59.5451 61.353 -177.502 -57.7233 61.595 -52.5933 67.1854 -173.4964 63.0855 -177.1358 -57.8176 -53.0123 66.6353 -173.8138 178.7269 -61.6255 57.9254 62.8735 -177.479 -57.928 56.3865 177.2323 -63.5008 -175.9852 -55.1394 64.1275 -60.3964 60.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525747 0.000000 2.824763 1.076226 0.000000 3.630842 1.383865 2.241936 0.000000 1.456670 1.356007 2.129445 2.205990 0.000000 2.389531 2.211261 3.217919 2.267212 1.303995 0.000000 3.447068 2.118770 3.183914 1.357517 2.050375 1.315183 0.000000 5.209615 2.775349 3.251899 1.617881 3.812072 3.795976 2.626049 0.000000 4.338906 3.106289 4.155419 2.108323 3.007486 2.008309 1.010971 2.884119 0.000000 1.088756 2.818685 2.845774 4.031739 2.083932 3.119350 4.046230 5.515066 4.967539 0.000000 1.086922 3.361608 3.837531 4.239520 2.068204 2.443048 3.710287 5.855407 4.442569 1.784062 0.000000 1.089150 2.876898 2.955485 4.051145 2.087202 3.061119 4.012800 5.560617 4.914780 1.786370 1.784145 0.000000 5.850517 3.632122 4.300371 2.280094 4.399465 4.018777 2.714045 1.238801 2.522769 6.296541 6.329697 6.227740 0.000000 5.795413 3.348284 3.425394 2.655961 4.554784 4.817034 3.815804 1.639183 4.187160 6.116999 6.591513 5.857003 2.365336 0.000000 5.838172 3.727063 3.910173 3.131688 4.682853 4.845953 3.974845 2.633558 4.282326 6.384949 6.554807 5.694722 2.894943 1.533305 0.000000 7.293690 4.807109 4.810464 4.025244 6.037991 6.233916 5.126893 2.625968 5.326975 7.550991 8.091613 7.371721 3.018921 1.531703 2.502372 0.000000 6.425696 4.378759 4.757881 3.518895 5.186790 5.078203 4.090170 2.874033 4.136555 7.059166 7.014904 6.350381 2.645806 2.173033 1.096778 2.776387 0.000000 6.522425 4.521689 4.500936 4.125719 5.502098 5.794401 5.016989 3.608282 5.363641 7.041825 7.296128 6.230926 3.925227 2.199022 1.098019 2.745343 1.769742 0.000000 4.933087 3.107183 3.364118 2.759293 3.875175 4.088077 3.442920 2.877185 3.885401 5.574219 5.618226 4.714086 3.205130 2.192961 1.096454 3.474436 1.764726 1.768408 0.000000 7.870118 5.462365 5.326238 4.844315 6.706471 7.001187 5.970490 3.600186 6.221249 8.137818 8.717591 7.811654 3.999610 2.194365 2.713877 1.097954 3.069636 2.496373 3.732719 0.000000 7.810649 5.349196 5.539279 4.344075 6.468661 6.448511 5.238375 2.839198 5.228523 8.153978 8.510126 7.942042 2.759518 2.172373 2.805692 1.097041 2.632774 3.159159 3.818280 1.770171 0.000000 7.583301 5.066503 4.983550 4.342092 6.349227 6.605811 5.506221 2.892479 5.735703 7.695995 8.409446 7.755415 3.439220 2.189044 3.470064 1.094217 3.805839 3.738270 4.339039 1.768602 1.764200 0.000000 5.862997 3.529769 3.823718 2.651013 4.563419 4.624167 3.567692 1.647050 3.793382 5.891665 6.514296 6.392214 2.357634 2.770170 4.118414 3.184646 4.394478 4.957752 4.439189 4.222020 3.448407 2.839689 0.000000 5.906956 3.985083 4.505073 3.097487 4.648937 4.438784 3.489442 2.649150 3.516348 5.899655 6.351237 6.647031 2.918898 4.122979 5.282188 4.616624 5.406328 6.235484 5.433787 5.687974 4.680102 4.294261 1.532246 0.000000 5.755223 3.547992 3.425103 3.243757 4.696685 5.137972 4.360037 2.666727 4.856187 5.537109 6.554058 6.234964 3.706004 3.235730 4.685735 3.663232 5.254549 5.336258 4.929439 4.489910 4.287313 3.086507 1.532531 2.506800 0.000000 6.330606 4.477000 5.160914 3.364566 4.998999 4.511266 3.449540 2.841140 3.159872 6.476770 6.651724 7.068733 2.620768 4.391572 5.358337 4.820093 5.260304 6.366753 5.535758 5.916676 4.638143 4.647027 2.182130 1.095493 3.471877 0.000000 5.024108 3.425645 4.013535 2.788031 3.869086 3.684336 2.987689 2.952720 3.176672 4.968958 5.406421 5.854728 3.349068 4.465840 5.499439 5.249080 5.715183 6.482872 5.432844 6.281503 5.420023 5.017690 2.184898 1.098811 2.778102 1.768486 0.000000 6.709340 4.889033 5.287443 4.134457 5.549684 5.400677 4.541481 3.619010 4.560245 6.565381 7.149295 7.493785 3.906851 4.956308 6.228385 5.240452 6.372119 7.125906 6.444972 6.289209 5.313693 4.717239 2.197578 1.097649 2.764369 1.771201 1.762651 0.000000 6.128469 3.834830 3.488903 3.634866 5.119339 5.689661 4.905481 2.898338 5.450455 5.938617 7.025913 6.434354 4.006530 2.862213 4.330747 3.108551 5.018915 4.784070 4.692335 3.744691 3.934534 2.483808 2.188514 3.474224 1.094618 4.333672 3.803003 3.764735 0.000000 6.543596 4.511601 4.365333 4.232253 5.563985 5.974009 5.233384 3.632124 5.660765 6.201464 7.301743 7.097987 4.538674 4.243628 5.730744 4.431167 6.252218 6.351849 6.019565 5.235595 4.989298 3.658413 2.195236 2.739609 1.097710 3.756260 3.090284 2.540907 1.768853 0.000000 4.821969 2.857393 2.655332 2.932074 3.910122 4.516482 3.986991 2.946343 4.650218 4.504983 5.640148 5.341139 4.060182 3.594836 4.869676 4.372549 5.533253 5.549285 4.870660 5.146410 5.048025 3.970021 2.183244 2.796620 1.098615 3.804380 2.618102 3.156352 1.767346 1.762147 0.000000 6.928011 4.535996 4.779771 3.571745 5.603477 5.600164 4.451633 2.215977 4.521449 6.977652 7.579665 7.412355 2.596688 2.982947 4.361748 2.840048 4.501942 5.101031 4.913209 3.881839 2.923314 2.310276 1.099028 2.127718 2.133477 2.492410 3.059259 2.477513 2.490226 2.497369 3.062490 0.000000 5.465484 3.085485 2.819785 2.852333 4.396906 4.949565 4.157675 2.256043 4.738611 5.649980 6.379418 5.455790 3.272703 1.103683 2.135683 2.134119 3.057632 2.495825 2.501013 2.513592 3.056520 2.474310 3.040756 4.440524 2.957213 4.936869 4.640510 5.189668 2.367975 3.977426 3.146949 3.409634 0.000000 1.0537070 0.5236785 0.4321626 1 -544.048148593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.37D+01 2.42D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 5.57D+00 4.68D-01. 99 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.65D-01 3.37D-02. 99 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.35D-03 3.44D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.02D-05 3.27D-04. 99 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 5.92D-08 2.49D-05. 97 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.70D-10 1.57D-06. 30 vectors produced by pass 7 Test12= 1.88D-14 1.00D-09 XBig12= 1.98D-12 1.00D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.00D-09 XBig12= 9.77D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 724 with 102 vectors. Isotropic polarizability for W= 0.000000 166.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.380058 -0.375968 -0.350518 -0.317012 -0.302379 0.010814 0.031922 0.048820 0.051500 0.053265 1.198943 1.345283 1.273173 1.090175 1.321312 1.956167 0.152552 0.159839 0.159401 0.227390 5.415588243675D+02 PT134045.500S 2021-03-15T19:16:16.000 -10.33021 -10.24610 -10.24584 -10.24362 -10.23954 -10.22850 -10.22772 -6.75004 -1.27874 -1.08689 -0.96022 -0.89539 -0.85512 -0.84076 -0.78502 -0.75552 -0.75006 -0.74688 -0.68668 -0.65259 -0.63775 -0.63124 -0.60564 -0.56298 -0.55642 -0.55176 -0.53150 -0.51371 -0.50864 -0.48912 -0.48379 -0.46805 -0.45412 -0.44696 -0.44501 -0.43812 -0.42984 -0.39869 -0.39162 -0.38788 -0.38006 -0.37597 -0.35052 -0.31701 -0.30238 0.01081 0.03192 0.04882 0.05150 0.05326 0.06340 0.06808 0.07107 0.07393 0.07544 0.08446 0.08739 0.09081 0.09705 0.10061 0.10275 0.10722 0.10946 0.11912 0.12302 0.12651 0.13361 0.13917 0.14097 0.14477 0.15062 0.15274 0.15828 0.16147 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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 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10434 0.88491 0.17672 0.22656 0.23648 0.74127 0.44727 0.54025 0.55786 0.49883 0.13424 0.31863 0.35452 0.10472 -0.00730 0.00784 0.01435 0.01189 0.00480 0.01055 0.01289 0.01643 1.10437 0.88461 0.23389 0.19577 0.21313 0.75568 0.52200 0.47540 0.49145 0.48329 0.19642 0.26779 0.23103 0.62104 -0.00874 0.02041 0.06434 0.01209 0.02200 0.01195 0.01220 0.01288 0.26844 0.47545 0.00323 -0.05912 0.00653 0.00726 0.01216 1.10477 0.88432 0.24634 0.18080 0.18313 0.78634 0.55687 0.43956 0.43916 0.52022 0.16683 0.23223 0.15571 0.23191 -0.36512 0.13287 0.09565 0.02104 0.01234 0.01673 0.02003 0.01133 1.09540 0.89595 0.25848 0.27084 0.25884 0.87171 0.59823 0.61858 0.59585 0.60693 0.30828 0.43126 0.33340 -0.36855 -0.05271 -0.08750 -0.08460 0.01375 0.01429 0.00743 0.01017 0.01056 1.09588 0.89543 0.20992 0.25867 0.26969 0.92882 0.50600 0.58779 0.60914 0.82258 0.13740 0.35895 0.29979 -0.14076 0.05973 0.04371 0.05566 0.01112 0.01667 0.00830 0.00782 0.01546 1.09536 0.89583 0.25203 0.27071 0.27261 0.86799 0.58737 0.61951 0.62097 0.62700 0.29612 0.42046 0.38158 -0.39737 0.24609 -0.01754 0.00177 0.00844 0.01410 0.00478 0.01018 0.00915 1.13186 0.85494 0.15426 0.16724 0.17501 0.58720 0.35718 0.37873 0.38862 0.18352 0.11928 0.11423 0.14106 0.07643 -0.01379 -0.02963 0.08170 0.02355 0.02160 0.02121 0.01684 0.02637 0.26401 0.38114 -0.10499 -0.02879 0.01747 0.00824 0.01186 0.27004 0.47187 0.02540 -0.00508 0.00735 0.00957 0.00514 0.26931 0.46804 0.02175 0.00441 0.00322 0.00740 0.01149 0.27001 0.47135 0.01911 -0.00638 0.00339 0.00817 0.01046 0.26090 0.52657 0.33405 -0.02367 0.00565 0.00242 0.00279 1.10439 0.88510 0.20077 0.19591 0.22970 0.72672 0.48469 0.48170 0.54456 0.51130 0.30321 0.24841 0.37322 -0.35627 -0.04209 -0.11762 0.02332 0.00921 0.01230 0.01076 0.01510 0.01178 1.10432 0.88496 0.21361 0.21282 0.21307 0.73549 0.50476 0.50959 0.50227 0.48709 0.34345 0.26343 0.34526 0.27071 0.01106 -0.01655 0.04584 0.01329 0.00529 0.00885 0.00788 0.01267 1.10431 0.88498 0.21252 0.21551 0.21241 0.73462 0.50723 0.51004 0.50289 0.48529 0.30358 0.31295 0.32609 0.17807 -0.01250 -0.00269 0.02632 0.01522 0.00869 0.00323 0.01471 0.00581 0.27193 0.48259 0.06833 0.00327 0.01043 0.00508 0.00631 0.27263 0.48599 0.08167 -0.00241 0.00506 0.00472 0.01209 0.27310 0.48975 0.08377 -0.00495 0.00887 0.00753 0.00607 0.27259 0.48829 0.08560 -0.00558 0.00500 0.00503 0.01194 0.27178 0.48401 0.06586 0.00067 0.01040 0.00500 0.00644 0.27317 0.48167 0.07874 0.00950 0.00527 0.01218 0.00523 1.10439 0.88511 0.20249 0.22723 0.19699 0.72580 0.48833 0.53822 0.48451 0.50542 0.29552 0.36534 0.24080 -0.38618 -0.04501 -0.00624 -0.06904 0.01648 0.01100 0.00981 0.00783 0.01366 1.10432 0.88496 0.21295 0.21331 0.21333 0.73478 0.50390 0.50259 0.51085 0.49361 0.33786 0.35255 0.27031 0.32921 0.01330 0.03775 0.00431 0.00951 0.01184 0.01112 0.00932 0.00622 1.10432 0.88493 0.21178 0.21247 0.21601 0.73352 0.50536 0.50220 0.50952 0.49457 0.29437 0.33476 0.33508 0.19674 -0.01039 0.01690 0.01572 0.01613 0.00521 0.00347 0.01391 0.00915 0.27244 0.48382 0.06951 -0.00789 0.00942 0.00642 0.00623 0.27268 0.48945 0.07791 -0.01374 0.01013 0.00644 0.00547 0.27239 0.48574 0.07889 0.00356 0.00504 0.01181 0.00508 0.27296 0.47839 0.07327 0.01616 0.00502 0.00494 0.01255 0.27235 0.48459 0.07895 -0.00656 0.00489 0.01169 0.00534 0.27277 0.48873 0.09180 -0.01569 0.01021 0.00648 0.00541 0.27458 0.48209 0.08662 -0.03419 0.00995 0.00732 0.00511 0.27476 0.48640 0.12137 -0.01685 0.00998 0.00475 0.00719 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 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.398039 -0.823007 0.286043 -0.073055 0.393421 -0.057773 -0.087117 0.022600 0.451062 0.215714 0.214379 0.223900 -0.108706 0.143831 -0.679161 -0.549276 0.152069 0.140247 0.135867 0.137128 0.155842 0.134236 0.187538 -0.767903 -0.605715 0.160059 0.151667 0.137491 0.136704 0.148747 0.140287 0.168518 0.112404 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 23 24 25 C C C N N N B C C C C C C 0.255954 -0.536964 -0.073055 0.393421 -0.057773 0.363945 -0.086106 0.256235 -0.250978 -0.122069 0.356056 -0.318687 -0.179978 -0.00000 172.145 14.678 163.113 -8.641 -10.755 163.747 163.512 7.106 149.722 3.198 -14.543 157.788 -4.7355 -0.0004 0.0007 0.0007 8.4473 11.6170 43.7506 58.9285 61.5799 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 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 43.2234 58.8898 61.3911 68.8580 84.4620 113.2145 151.1221 205.8743 232.5018 237.7490 249.7732 254.3078 272.7759 297.5782 311.7961 338.5625 370.3472 403.3913 407.2826 451.2028 483.7883 656.4533 688.8541 718.6870 742.6250 783.3140 795.5521 823.3846 840.0562 914.7867 921.6857 925.6345 935.7521 975.0498 980.6733 1008.4038 1025.5991 1047.3495 1082.2113 1086.8322 1094.0997 1107.0202 1140.4723 1145.5454 1160.6029 1170.3406 1187.9539 1193.7322 1239.9175 1273.6840 1295.7286 1317.9715 1346.3846 1347.3240 1388.6412 1394.1627 1404.3724 1404.8319 1408.6684 1451.5245 1457.7977 1484.4424 1485.2624 1487.5105 1490.1879 1492.0541 1496.1691 1499.6840 1503.9927 1505.1146 1507.5961 1519.7733 1599.1943 2278.3682 2956.1254 2997.4384 3000.3830 3002.5193 3005.7669 3008.1152 3052.7507 3057.3674 3061.8818 3065.4162 3076.5403 3082.1907 3088.7978 3091.4768 3096.0843 3178.9370 3203.2029 3307.4637 3653.6797 3.0513 1.6527 2.3166 1.9600 2.5635 3.2970 3.0744 3.2775 1.5369 1.0798 1.4327 1.2845 1.2385 1.8377 2.8423 3.6853 2.6232 2.2607 2.4265 2.5366 3.0249 3.7107 5.4239 4.0121 3.1714 1.3614 2.0744 1.7477 1.6690 2.0191 1.2233 1.2203 1.5572 1.3543 1.3823 1.2968 1.7387 3.4814 2.0687 1.5697 2.4641 1.8268 2.3418 1.7575 1.3398 1.8312 1.9499 1.8577 2.1194 1.6204 1.8421 3.9493 1.2918 1.2881 1.2693 1.2801 2.6274 1.3429 1.3057 2.4010 1.4705 1.3950 1.1064 1.2405 1.1245 1.0596 1.0517 1.0503 1.0490 1.0453 1.0441 1.4579 3.5451 1.0827 1.0804 1.0366 1.0365 1.0379 1.0506 1.0696 1.1006 1.0994 1.0998 1.0991 1.1008 1.0996 1.0325 1.0980 1.0984 1.1070 1.1066 1.1011 1.0838 0.0034 0.0034 0.0051 0.0055 0.0108 0.0249 0.0414 0.0818 0.0489 0.0360 0.0527 0.0489 0.0543 0.0959 0.1628 0.2489 0.2120 0.2167 0.2371 0.3043 0.4171 0.9421 1.5164 1.2209 1.0305 0.4922 0.7735 0.6981 0.6939 0.9955 0.6123 0.6160 0.8034 0.7586 0.7832 0.7770 1.0775 2.2500 1.4275 1.0924 1.7379 1.3191 1.7946 1.3589 1.0633 1.4778 1.6213 1.5597 1.9198 1.5488 1.8222 4.0418 1.3797 1.3777 1.4421 1.4659 3.0531 1.5615 1.5265 2.9805 1.8413 1.8112 1.4380 1.6172 1.4712 1.3899 1.3871 1.3917 1.3980 1.3952 1.3982 1.9839 5.3417 3.3113 5.5625 5.4876 5.4978 5.5128 5.5926 5.7024 6.0431 6.0548 6.0747 6.0853 6.1385 6.1545 5.8036 6.1828 6.2034 6.5913 6.6895 7.0969 8.5241 0.0281 0.9687 1.2417 0.2596 0.0420 1.5101 0.4564 0.2883 0.6210 0.1235 0.1725 0.3806 0.9110 0.5356 1.6992 2.6254 1.2657 2.4375 9.4045 2.0472 6.4563 4.1252 4.5718 6.0384 9.4023 75.3745 18.1559 1.2334 26.7814 0.6355 0.6306 1.2831 1.2398 1.5669 0.4648 25.8112 24.4131 16.8611 1.5641 16.4892 67.2819 17.7537 1.5681 4.8470 0.3369 40.9390 1.0487 3.0975 96.1618 10.6609 13.8384 1.5823 0.2763 0.5894 5.2821 6.4191 29.1712 14.5829 11.0881 11.8563 5.4920 15.4164 4.0255 5.8019 21.1136 1.0064 2.9796 6.2800 6.5918 4.5070 11.6380 4.3099 37.9951 341.2657 66.6406 69.9040 99.3237 95.3141 31.0843 69.6764 2.0638 192.9907 61.9457 97.3239 75.1963 62.6567 12.3831 57.7476 64.4598 2.1810 0.1451 5.0951 137.7058 0.03 -0.07 -0.10 0.06 -0.12 -0.10 0.12 -0.27 -0.21 0.02 -0.02 -0.01 0.00 -0.01 -0.03 -0.07 0.17 0.11 -0.06 0.15 0.12 0.02 -0.03 -0.02 -0.11 0.27 0.22 -0.02 -0.12 -0.45 -0.09 0.18 0.05 0.19 -0.33 0.06 0.03 -0.04 -0.04 -0.02 0.01 -0.02 -0.02 0.02 -0.06 -0.05 0.03 -0.04 0.00 0.02 -0.11 -0.06 0.04 -0.07 0.01 -0.00 -0.05 -0.07 0.04 -0.04 -0.03 0.03 -0.06 -0.05 0.02 -0.02 0.03 -0.04 0.02 0.10 -0.05 0.03 -0.02 -0.04 0.09 0.13 -0.05 -0.02 0.12 -0.05 0.07 0.12 -0.05 0.04 -0.07 -0.02 0.08 -0.02 -0.05 0.11 0.00 -0.07 0.12 0.01 -0.03 -0.02 -0.04 0.01 0.00 -0.03 0.10 0.04 0.03 -0.04 -0.04 0.05 -0.08 -0.07 0.02 -0.04 -0.02 -0.00 0.01 -0.01 -0.03 0.05 0.03 -0.01 0.02 0.02 0.02 -0.03 -0.01 -0.02 0.03 0.04 0.02 0.16 0.54 0.10 -0.28 -0.18 -0.24 0.49 -0.20 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.11 0.01 -0.02 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