Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=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 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:2.6903,1.6319,.9347;2.0234,1.8584,1.7491;3.6405,.6469,.7494;2.6894,2.3566,-.1989;3.6023,1.8832,-1.055;4.1614,.8561,-.5063;4.0372,-.5611,1.6817;1.8665,3.4975,-.5511;1.9787,4.2839,.1955;2.2083,3.8608,-1.518;.8199,3.1996,-.6219;4.3504,-.2695,3.2334;4.2134,1.2107,3.636;3.4427,-1.0802,4.1818;5.8274,-.658,3.4819;4.7844,1.8726,2.9798;3.1718,1.5432,3.6275;4.5824,1.3508,4.6588;3.6045,-2.1543,4.1077;3.6436,-.7868,5.2191;2.3823,-.8849,3.9885;6.0892,-.4458,4.5252;6.0237,-1.7155,3.3009;6.5068,-.0773,2.8492;4.176,-1.9882,.957;5.5592,-1.9662,.2542;4.1129,-3.2409,1.8466;3.0893,-2.1606,-.1269;5.6537,-1.1183,-.427;6.3814,-1.9286,.9745;5.6753,-2.8863,-.3314;3.1302,-3.3571,2.3127;4.2864,-4.1311,1.2303;4.8658,-3.2469,2.637;3.1949,-3.1423,-.6037;2.083,-2.1117,.3039;3.1629,-1.4003,-.905; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBtBu/Reactant/MeQHBtBu. chk=MeQHBtBu-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBtBu NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.076676 0.000000 1.381061 2.254325 0.000000 1.345519 2.118134 2.174152 0.000000 2.203194 3.218162 2.187664 1.338061 0.000000 2.200555 3.265307 1.375426 2.124341 1.291798 0.000000 2.679775 3.148610 1.576672 3.723761 3.695087 2.609820 0.000000 2.523310 2.828824 3.600617 1.450153 2.423442 3.499424 5.115662 0.000000 2.843596 2.880739 4.036833 2.091682 3.156448 4.123904 5.469929 1.090150 0.000000 3.349065 3.836320 4.185857 2.057667 2.463458 3.723816 5.756418 1.087924 1.779780 0.000000 2.894729 2.978080 4.043809 2.093961 3.108435 4.083032 5.458990 1.090505 1.785216 1.779816 0.000000 3.413899 3.485085 2.741146 4.629888 4.856338 3.909912 1.609548 5.889181 5.965461 6.650050 6.273931 0.000000 3.129557 2.962448 2.996484 4.282825 4.778257 4.157784 2.643786 5.316929 5.125961 6.132474 5.796713 1.540101 0.000000 4.297078 4.070374 3.847507 5.618705 6.019264 5.122837 2.621649 6.770565 6.841597 7.643606 6.947775 1.542926 2.477922 0.000000 4.644673 4.879068 3.735272 5.699440 5.656216 4.579708 2.540654 7.015892 7.073561 7.649627 7.536436 1.547340 2.474033 2.520841 0.000000 2.936886 3.022875 2.790282 3.837661 4.204442 3.684317 2.857620 4.860252 4.630178 5.551527 5.518228 2.200233 1.093016 3.458846 2.782771 0.000000 2.736937 2.224127 3.050686 3.941600 4.714587 4.305775 2.993806 4.794211 4.551250 5.725029 5.131591 2.197762 1.093394 2.694941 3.452318 1.768731 0.000000 4.186538 3.907951 4.082370 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0.04340 0.05150 0.05896 0.14164 0.48423 -0.04256 2.06403 2.10258 -0.00019 0.00064 0.00261 -0.00078 -0.00081 0.00100 -0.00052 -0.00040 0.00042 0.00007 0.00330 -0.00024 0.00367 -0.00169 -0.00307 0.00214 -0.00172 -0.00001 -0.00109 0.00202 -0.00281 -0.00173 0.00148 0.00240 -0.00070 0.00093 0.00120 -0.00031 -0.00118 -0.00123 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 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 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 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 8 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 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 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 13 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 27 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 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|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 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|8 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|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 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|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88458 0.22038 0.20930 0.21196 0.75766 0.50734 0.48951 0.48019 0.46028 0.28045 0.21558 0.17955 0.42587 0.13977 0.02410 0.03503 0.01638 0.01714 0.01954 0.01366 0.00926 0.27015 0.48068 0.03418 -0.08050 0.00944 0.00513 0.01143 1.10447 0.88457 0.19949 0.22334 0.20992 0.75671 0.48429 0.51961 0.49407 0.49464 0.28600 0.27886 0.16681 0.07377 0.21775 0.03640 0.12233 0.02190 0.01304 0.01683 0.01156 0.00946 1.09538 0.89596 0.26435 0.26823 0.25814 0.86772 0.60896 0.61428 0.59510 0.61398 0.39584 0.39371 0.31581 -0.31593 -0.10702 -0.07917 -0.09505 0.01174 0.01138 0.01202 0.00845 0.00860 1.09594 0.89540 0.21502 0.23724 0.28139 0.93336 0.51199 0.54957 0.62898 0.81028 0.25936 0.26712 0.32567 -0.42492 0.01159 0.07049 0.08689 0.00894 0.01441 0.01508 0.01328 0.00800 1.09580 0.89546 0.26393 0.23966 0.24499 0.91334 0.59318 0.54945 0.56505 0.79006 0.42022 0.30983 0.27983 0.06053 -0.05720 0.05476 -0.03200 0.01071 0.01000 0.00766 0.00935 0.01005 1.13295 0.85369 0.03547 0.20386 0.20495 0.66729 0.09915 0.42798 0.42246 0.29846 0.00218 -0.00612 -0.00463 -0.10261 -0.00282 0.08270 0.12974 0.02388 0.01512 0.03848 0.01684 0.01127 1.10433 0.88494 0.21418 0.19536 0.23036 0.73899 0.51635 0.48140 0.54502 0.48742 0.27407 0.20283 0.34169 0.07024 0.00279 -0.00279 0.01118 0.01026 0.00571 0.01235 0.01574 0.01463 0.27127 0.47735 0.03788 -0.00603 0.00441 0.00889 0.00859 0.26980 0.46718 0.02607 0.00155 0.00515 0.00475 0.01207 0.27124 0.47711 0.03263 -0.00632 0.01269 0.00403 0.00511 1.10441 0.88509 0.19809 0.20080 0.22327 0.71994 0.49314 0.49222 0.53576 0.53849 0.28280 0.29234 0.34147 -0.35055 -0.03259 -0.04646 0.05336 0.01362 0.00988 0.01275 0.01768 0.01329 1.10431 0.88492 0.21545 0.21054 0.21606 0.73555 0.50663 0.50338 0.50929 0.47867 0.33816 0.24106 0.35046 0.10416 -0.01511 -0.01767 0.00032 0.01157 0.00549 0.00985 0.01003 0.01006 1.10431 0.88492 0.21336 0.21875 0.20985 0.73310 0.50551 0.51450 0.49966 0.49155 0.30516 0.31299 0.31974 0.14716 -0.00458 -0.01877 0.01089 0.01618 0.00504 0.00504 0.01573 0.00436 1.10432 0.88489 0.20715 0.21855 0.21549 0.73317 0.49724 0.51317 0.50795 0.50493 0.25622 0.33569 0.36621 0.14778 -0.00236 -0.01076 0.03951 0.01101 0.01102 0.00433 0.01131 0.00889 0.27267 0.47503 0.05466 -0.01155 0.00675 0.00737 0.00796 0.27395 0.48548 0.08593 0.02741 0.01189 0.00536 0.00507 0.27237 0.47836 0.06656 -0.00340 0.00580 0.00448 0.01153 0.27385 0.47313 0.06940 0.02133 0.00504 0.01321 0.00508 0.27155 0.47910 0.06452 0.00169 0.00493 0.00532 0.01165 0.27204 0.48566 0.04883 -0.01349 0.01190 0.00505 0.00497 0.27126 0.47692 0.05973 -0.00279 0.00481 0.00518 0.01191 0.27377 0.47512 0.06835 0.00500 0.00490 0.01275 0.00526 0.27172 0.47873 0.04253 -0.01434 0.00749 0.00692 0.00743 1.10441 0.88511 0.19746 0.21775 0.20672 0.72007 0.49282 0.52362 0.50428 0.53529 0.27556 0.31047 0.31687 -0.38673 -0.04835 0.00048 -0.08602 0.01004 0.01579 0.01538 0.01743 0.00865 1.10431 0.88488 0.20644 0.21998 0.21503 0.73256 0.49557 0.51668 0.50809 0.51199 0.26249 0.36732 0.33544 0.23432 0.04509 0.01603 -0.01914 0.00219 0.01321 0.01351 0.01254 0.00414 1.10431 0.88490 0.21632 0.20913 0.21700 0.73433 0.50767 0.50095 0.50982 0.48319 0.33865 0.28551 0.31143 0.08976 -0.00694 -0.01201 -0.02687 0.00440 0.01351 0.01217 0.01347 0.00341 1.10431 0.88491 0.21128 0.21871 0.21164 0.73416 0.50218 0.51312 0.50281 0.49691 0.28592 0.35601 0.30386 0.17036 -0.00462 0.00832 0.03308 0.00550 0.00950 0.01475 0.01465 0.00207 0.27065 0.46000 0.03366 -0.00694 0.00446 0.01092 0.00813 0.27281 0.47926 0.06410 0.00737 0.00907 0.00503 0.00830 0.27083 0.48003 0.06298 -0.00270 0.00452 0.01032 0.00712 0.27303 0.47998 0.06253 -0.00464 0.01110 0.00473 0.00624 0.27226 0.47744 0.06723 -0.00326 0.00510 0.00957 0.00713 0.27395 0.48179 0.07357 0.00604 0.00876 0.00492 0.00927 0.27204 0.48096 0.06778 -0.00558 0.00467 0.01106 0.00613 0.27219 0.48726 0.05429 -0.00957 0.01114 0.00498 0.00575 0.27247 0.46748 0.04916 -0.00174 0.00475 0.00966 0.00873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.701926 0.269495 -0.625835 0.357547 0.184933 -0.234679 0.449692 -0.357033 0.197643 0.213429 0.203510 0.001207 -0.413169 -0.494451 -0.565711 0.187099 0.104920 0.164302 0.138961 0.161233 0.185044 0.172976 0.154836 0.199521 0.162893 -0.682672 -0.394100 -0.579443 0.219121 0.154067 0.166916 0.167040 0.164522 0.141690 0.162947 0.173980 0.189497 -0.00000 alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.375411 -0.369099 -0.360516 -0.353650 -0.331353 0.026593 0.036494 0.045656 0.048225 0.054262 1.649657 1.536768 1.477841 1.935235 1.428000 0.977202 0.220313 0.167665 0.511590 0.309962 6.186280700122D+02 -3.5473 2.5571 2.5782 5.0764 -116.8604 -85.0553 -97.3507 -0.8879 10.5439 2.1822 -17.1049 14.7001 2.4048 -0.8879 10.5439 2.1822 -1211.7779 78.8841 -378.0459 -360.5225 -14.4913 -81.0295 -377.9978 8.4989 -131.4219 9.9612 -9885.0348 -2144.4310 -2893.9003 298.0546 -1473.1094 507.6684 308.1362 -1652.9659 319.8714 -1981.6650 -2078.3862 -877.7316 143.1842 -567.9474 124.6607 GINC-IRENE3314 ZOUBRITL 2021-03-15T00:00:00.000 0 MeQHBtBu NBO 0 1 Version=ES64L-G16RevC.01 HF=-621.4780502 RMSD=3.699e-09 Dipole=-1.3956231,1.006051,1.0143476 Quadrupole=-12.7171073,10.9291927,1.7879145,-0.6600999,7.8391458,1.6224106 PG=C01 [X(C11H22B1N3)] 0 2.6903328268 1.6319053036 0.9347314653 0 2.0234207522 1.858417527 1.7490724365 0 3.6404673053 0.6469089893 0.7493784173 0 2.6894069179 2.3566213008 -0.1989385088 0 3.6023291549 1.8832436434 -1.0550311669 0 4.1614071399 0.8560924547 -0.5062735097 0 4.0371985995 -0.5610680439 1.6817366351 0 1.8664793166 3.4975440583 -0.5511180436 0 1.9787288834 4.283921838 0.1954996071 0 2.2082592436 3.8608413906 -1.5179579452 0 0.8198681059 3.1995696952 -0.6219468978 0 4.3504020977 -0.2694647353 3.2333541348 0 4.2133966797 1.2107356278 3.6360314135 0 3.4427443898 -1.0801940581 4.181772218 0 5.8274023284 -0.6579744525 3.4819320535 0 4.7843696809 1.8725943613 2.9798174163 0 3.1718029253 1.5431830477 3.6275252706 0 4.5823545392 1.3507599917 4.6587498857 0 3.6045328272 -2.1543308545 4.1077448392 0 3.643641053 -0.7867664542 5.2191185008 0 2.3822791169 -0.8848732393 3.9884740457 0 6.0891587335 -0.4457831349 4.5252417353 0 6.0236661788 -1.7155205692 3.3009196052 0 6.5068080409 -0.0773165009 2.8491505271 0 4.1760008386 -1.9881913827 0.9570497585 0 5.559160789 -1.9661773495 0.2542227792 0 4.1129147383 -3.2409406016 1.8466385693 0 3.0893183523 -2.1605771357 -0.1268505782 0 5.6537296031 -1.1183403011 -0.4269683137 0 6.3813854941 -1.9285605225 0.9744724567 0 5.6752596975 -2.8863209363 -0.3314024591 0 3.1302391993 -3.3570532107 2.3127007025 0 4.2864478585 -4.1310966315 1.2303212037 0 4.8657950353 -3.2469461572 2.6369829843 0 3.1948861218 -3.1423131108 -0.6037077261 0 2.0829592888 -2.1116981729 0.3039424357 0 3.1628730261 -1.4002933542 -0.9050369677 Gaussian 16 GINC-IRENE3298 ZOUBRITL MeQHBtBu_retry_DZ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 184.94879999999995 0 1 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:2.7645,1.6972,.9383;2.1685,2.0043,1.7819;3.6291,.6345,.7365;2.7399,2.3771,-.2227;3.5605,1.8039,-1.1201;4.0784,.76,-.5619;4.0014,-.5707,1.683;1.991,3.5688,-.5697;2.2661,4.394,.0896;2.2433,3.8228,-1.5981;.9192,3.3771,-.4923;5.2634,-.4244,2.6771;5.9266,.9664,2.6797;4.9425,-.7611,4.1488;6.3252,-1.4197,2.1439;6.1621,1.3197,1.6717;5.2953,1.7169,3.1674;6.8644,.9284,3.248;4.6617,-1.8032,4.2963;5.8261,-.5693,4.7708;4.1301,-.1352,4.5359;7.2362,-1.3454,2.7513;5.9868,-2.4577,2.1834;6.6035,-1.1959,1.1075;3.1308,-1.9131,1.4836;3.6444,-2.5724,.1752;3.1934,-2.9731,2.5974;1.6369,-1.5623,1.293;3.5746,-1.8894,-.6743;4.6824,-2.9088,.2701;3.0322,-3.4565,-.046;2.7731,-2.6022,3.5377;2.5999,-3.8473,2.3002;4.2081,-3.3291,2.7948;1.0526,-2.4825,1.1654;1.2336,-1.0375,2.1676;1.4739,-.9358,.4146; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu_retry.log NProcShared=64 Mem=60GB Chk=MeQHBtBu_retry_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBtBu_retry_DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0776 1.3848 1.3456 1.3797 1.5771 1.3443 1.4496 1.2921 1.6132 1.6123 1.0916 1.0889 1.0916 1.5409 1.5434 1.55 1.0937 1.0953 1.0972 1.0894 1.0975 1.0962 1.0974 1.0925 1.0963 1.5525 1.5388 1.5464 1.0922 1.0953 1.0979 1.0947 1.0975 1.0934 1.0975 1.0967 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.6917 121.4275 105.8676 105.7042 130.2735 123.8793 110.4478 129.1492 120.4011 107.505 110.4561 119.0248 115.7577 125.0424 110.2829 107.3468 110.2396 109.6194 109.7162 109.6004 114.8137 113.8991 105.4068 106.5483 106.5778 109.2909 112.4984 111.7807 109.7227 108.2483 107.7329 106.6069 113.0439 109.5645 111.4885 107.3308 107.9056 107.2609 109.5615 112.6747 111.5937 107.5482 107.3801 107.8634 106.2115 117.5163 110.3644 107.7015 108.1863 106.5403 111.6411 111.7706 109.1 108.6662 108.1348 107.373 111.8851 109.3118 113.1212 107.1498 108.1494 106.9382 109.7827 111.4419 111.9441 107.3497 107.9561 108.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 178.9689 3.2714 0.3161 -175.3814 -179.9221 0.6017 -1.0825 179.4413 0.5804 176.6269 -91.3196 93.2468 93.671 -81.7627 1.4641 -179.0069 60.0969 179.468 -61.2083 -119.334 0.037 119.3607 -1.2416 4.8681 128.1048 -112.0983 179.8437 -56.9195 62.8774 74.9544 -164.482 -42.0862 -100.1679 20.3956 142.7914 -50.7302 71.3082 -170.6441 -177.8152 -55.7768 62.2708 65.5669 -172.3947 -54.3471 64.3995 -175.9487 -57.3719 -167.9731 -48.3213 70.2555 -53.1794 66.4723 -174.9509 177.6689 -62.6461 58.8807 55.2417 174.9267 -63.5464 -59.5329 60.1521 -178.3211 -56.483 65.4701 -175.939 176.8016 -61.2453 57.3456 62.0046 -176.0423 -57.4513 64.5762 -176.9027 -57.8709 -175.6417 -57.1206 61.9112 -59.7579 58.7632 177.795 -179.5974 -60.7989 60.5264 64.5921 -176.6094 -55.2841 -50.9659 67.8327 -170.842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00202 0.00233 0.00270 0.00284 0.00333 0.00358 0.00478 0.00782 0.01640 0.01712 0.01881 0.02306 0.02613 0.02778 0.04816 0.05111 0.05143 0.05161 0.05208 0.05250 0.05274 0.05330 0.05394 0.05504 0.05544 0.05557 0.05567 0.05630 0.05691 0.05772 0.06266 0.06486 0.07199 0.07542 0.07920 0.13037 0.14762 0.14858 0.15291 0.15780 0.15876 0.15965 0.15986 0.15998 0.16000 0.16000 0.16000 0.16002 0.16009 0.16015 0.16041 0.16054 0.16069 0.16074 0.16101 0.16144 0.16211 0.16326 0.16637 0.17055 0.17473 0.19052 0.22005 0.23618 0.24388 0.24943 0.26679 0.27044 0.27588 0.27875 0.28000 0.28518 0.28850 0.29949 0.33920 0.33951 0.33958 0.33971 0.33979 0.34037 0.34057 0.34101 0.34103 0.34156 0.34306 0.34353 0.34438 0.34518 0.34624 0.34634 0.34683 0.34853 0.34917 0.34973 0.35293 0.36590 0.38573 0.43286 0.44979 0.46790 0.47549 0.54188 0.54606 0.61953 -1.74568016e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.03637 2.61700 2.54282 2.60727 2.98031 2.54013 2.73919 2.44169 3.04828 3.04709 2.06266 2.05779 2.06281 2.91181 2.91658 2.92913 2.06685 2.06980 2.07332 2.05851 2.07394 2.07145 2.07373 2.06460 2.07163 2.93376 2.90803 2.92227 2.06392 2.06980 2.07479 2.06864 2.07406 2.06620 2.07401 2.07258 2.06217 2.31605 2.11925 1.84767 1.84484 2.27385 2.16184 1.92779 2.25427 2.10111 1.87637 1.92778 2.07800 2.01976 2.18239 1.92474 1.87322 1.92417 1.91328 1.91509 1.91291 2.00404 1.98859 1.83891 1.85951 1.86027 1.90736 1.96359 1.95071 1.91496 1.88962 1.88021 1.86055 1.97287 1.91221 1.94614 1.87319 1.88324 1.87208 1.91222 1.96649 1.94761 1.87721 1.87422 1.88247 1.85391 2.05131 1.92574 1.87939 1.88872 1.85941 1.94896 1.95052 1.90419 1.89633 1.88731 1.87401 1.95298 1.90776 1.97424 1.87004 1.88771 1.86631 1.91623 1.94463 1.95365 1.87364 1.88467 1.88824 3.12471 0.06067 0.00575 -3.05828 -3.14105 0.00675 -0.01896 3.12885 0.00979 3.08014 -0.76633 2.45472 2.46522 -0.59692 0.02541 -3.12177 1.04212 3.12538 -1.07532 -2.09272 -0.00947 2.07302 -0.02137 0.08719 2.23864 -1.95399 3.14134 -0.99040 1.10015 1.30842 -2.87069 -0.73478 -1.74833 0.35574 2.49165 -0.88484 1.24548 -2.97767 -3.10382 -0.97349 1.08653 1.14413 -3.00873 -0.94870 1.12704 -3.06805 -0.99832 -2.92801 -0.83992 1.22982 -0.92444 1.16365 -3.04980 3.10236 -1.09177 1.02905 0.96576 3.05481 -1.10755 -1.03732 1.05173 -3.11063 -0.98606 1.14225 -3.07127 3.08531 -1.06957 1.00010 1.08173 -3.07315 -1.00348 1.12469 -3.08994 -1.01271 -3.06779 -0.99922 1.07801 -1.04485 1.02372 3.10094 -3.13825 -1.06492 1.05207 1.12342 -3.08643 -0.96944 -0.89324 1.18009 -2.98610 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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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0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00011 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00006 0.00005 0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00019 -0.00002 0.00017 0.00001 -0.00008 0.00002 -0.00006 0.00002 -0.00017 -0.00018 -0.00021 0.00005 0.00002 -0.00001 0.00006 -0.00053 -0.00053 -0.00052 -0.00063 -0.00062 -0.00062 -0.00000 -0.00003 -0.00002 -0.00006 -0.00000 0.00001 -0.00002 -0.00004 -0.00007 -0.00001 -0.00007 -0.00010 -0.00004 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00009 0.00007 0.00008 0.00011 0.00009 0.00011 0.00013 0.00011 0.00013 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00014 0.00015 0.00013 0.00009 0.00010 0.00007 0.00008 0.00009 0.00007 -0.00006 -0.00007 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 2.03636 2.61702 2.54281 2.60724 2.98032 2.54010 2.73919 2.44171 3.04824 3.04709 2.06266 2.05779 2.06281 2.91179 2.91660 2.92914 2.06685 2.06980 2.07331 2.05851 2.07394 2.07145 2.07373 2.06460 2.07163 2.93378 2.90803 2.92225 2.06392 2.06980 2.07480 2.06864 2.07406 2.06620 2.07401 2.07258 2.06217 2.31607 2.11925 1.84765 1.84485 2.27371 2.16195 1.92780 2.25427 2.10110 1.87638 1.92777 2.07799 2.01976 2.18240 1.92473 1.87322 1.92418 1.91328 1.91508 1.91291 2.00407 1.98855 1.83889 1.85953 1.86028 1.90736 1.96360 1.95072 1.91494 1.88964 1.88022 1.86054 1.97286 1.91222 1.94616 1.87318 1.88324 1.87207 1.91223 1.96649 1.94761 1.87720 1.87421 1.88247 1.85385 2.05137 1.92576 1.87938 1.88872 1.85942 1.94897 1.95052 1.90418 1.89636 1.88729 1.87399 1.95300 1.90775 1.97423 1.87004 1.88771 1.86630 1.91623 1.94461 1.95367 1.87364 1.88466 1.88825 3.12470 0.06086 0.00573 -3.05811 -3.14105 0.00668 -0.01894 3.12879 0.00981 3.07996 -0.76651 2.45450 2.46526 -0.59691 0.02540 -3.12171 1.04159 3.12484 -1.07585 -2.09335 -0.01009 2.07240 -0.02137 0.08716 2.23862 -1.95405 3.14134 -0.99039 1.10013 1.30838 -2.87076 -0.73479 -1.74840 0.35564 2.49161 -0.88490 1.24546 -2.97772 -3.10385 -0.97350 1.08651 1.14408 -3.00875 -0.94874 1.12713 -3.06798 -0.99823 -2.92790 -0.83982 1.22993 -0.92431 1.16377 -3.04967 3.10234 -1.09180 1.02903 0.96571 3.05475 -1.10761 -1.03740 1.05165 -3.11071 -0.98608 1.14227 -3.07127 3.08527 -1.06956 1.00009 1.08169 -3.07314 -1.00349 1.12483 -3.08978 -1.01258 -3.06770 -0.99913 1.07808 -1.04477 1.02381 3.10101 -3.13831 -1.06500 1.05202 1.12343 -3.08644 -0.96942 -0.89323 1.18009 -2.98608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001451 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.453731e-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 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0776 1.3849 1.3456 1.3797 1.5771 1.3442 1.4495 1.2921 1.6131 1.6124 1.0915 1.0889 1.0916 1.5409 1.5434 1.55 1.0937 1.0953 1.0972 1.0893 1.0975 1.0962 1.0974 1.0925 1.0963 1.5525 1.5389 1.5464 1.0922 1.0953 1.0979 1.0947 1.0975 1.0934 1.0975 1.0968 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.7002 121.4242 105.8634 105.7015 130.2818 123.8643 110.4541 129.1604 120.3845 107.5083 110.4536 119.0605 115.7239 125.0416 110.2796 107.3278 110.2468 109.6227 109.7263 109.6016 114.823 113.9379 105.3617 106.5422 106.5856 109.2835 112.5055 111.7676 109.7194 108.2674 107.7283 106.6016 113.037 109.5616 111.5055 107.3259 107.9017 107.2621 109.5622 112.6716 111.5896 107.5565 107.3847 107.8577 106.2213 117.5317 110.3369 107.6809 108.2156 106.5364 111.6669 111.7568 109.1018 108.6519 108.135 107.3727 111.8973 109.3064 113.1159 107.1457 108.158 106.9316 109.792 111.4188 111.936 107.3519 107.9839 108.1881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 179.0324 3.4763 0.3297 -175.2265 -179.9692 0.387 -1.0864 179.2698 0.5609 176.4788 -43.9072 140.645 141.2466 -34.2012 1.4559 -178.8642 59.7091 179.0708 -61.6114 -119.9041 -0.5423 118.7754 -1.2244 4.9956 128.2645 -111.9556 179.9854 -56.7456 63.0342 74.9671 -164.4786 -42.0996 -100.1721 20.3823 142.7612 -50.6977 71.361 -170.6082 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 1.99618 0.68636 0.61452 0.75639 0.69333 0.41273 0.37125 0.20022 0.17463 0.01107 0.00805 0.01736 0.00673 0.00725 0.52483 0.29234 0.00298 0.00354 0.00628 1.99688 0.67749 0.61227 0.75611 0.69225 0.52357 0.38554 0.14540 0.10886 0.01299 0.00812 0.01113 0.00687 0.00556 1.99703 0.78354 0.88524 0.81366 0.81322 0.73672 0.54315 0.32236 0.30878 0.01460 0.01051 0.01817 0.00964 0.00937 1.99732 0.84339 0.73729 0.69813 0.88302 0.81849 0.44985 0.16857 0.40425 0.01156 0.00929 0.02585 0.01042 0.01388 1.99756 0.82016 0.67700 0.87423 0.81069 0.89012 0.43228 0.40545 0.35183 0.01267 0.00749 0.01310 0.01129 0.01136 1.99665 0.57019 0.39724 0.59034 0.39359 0.33627 0.06979 0.10718 0.09574 0.00678 0.00753 0.01317 0.01089 0.01189 1.99620 0.66018 0.73895 0.61828 0.75392 0.56803 0.33385 0.16661 0.35886 0.00902 0.00603 0.00456 0.00985 0.01299 0.52688 0.29321 0.00500 0.00360 0.00235 0.52280 0.28321 0.00272 0.00144 0.00691 0.52683 0.29333 0.00513 0.00193 0.00388 1.99757 0.63917 0.70437 0.66477 0.69043 0.58669 0.30539 0.21219 0.26140 0.00873 0.00780 0.00667 0.00721 0.00879 1.99657 0.65079 0.69732 0.69278 0.70801 0.60099 0.34007 0.28155 0.34768 0.00552 0.00720 0.00627 0.00610 0.00734 1.99655 0.64954 0.70437 0.71510 0.67976 0.60235 0.34450 0.34544 0.27925 0.00700 0.00942 0.00426 0.00665 0.00482 1.99659 0.64889 0.68332 0.70412 0.70747 0.61232 0.31849 0.31869 0.34696 0.00822 0.00777 0.00207 0.00976 0.00448 0.52568 0.34608 0.00248 0.00263 0.00629 0.52953 0.36042 0.00412 0.00396 0.00326 0.52635 0.35710 0.00554 0.00210 0.00360 0.52634 0.34433 0.00259 0.00698 0.00224 0.52551 0.35557 0.00500 0.00263 0.00366 0.52711 0.35100 0.00510 0.00344 0.00273 0.52398 0.34860 0.00521 0.00233 0.00376 0.52633 0.34285 0.00251 0.00673 0.00235 0.52547 0.33788 0.00255 0.00247 0.00624 1.99752 0.63923 0.67783 0.71530 0.66523 0.58499 0.24988 0.28864 0.23941 0.00821 0.00711 0.00879 0.00852 0.00650 1.99664 0.64827 0.70260 0.70014 0.69386 0.61210 0.32927 0.35332 0.30624 0.00745 0.00308 0.00881 0.00740 0.00504 1.99656 0.65074 0.70397 0.69253 0.70202 0.60026 0.34126 0.31690 0.30489 0.00779 0.00534 0.00629 0.00681 0.00621 1.99656 0.65019 0.67778 0.70885 0.70994 0.60442 0.27333 0.34995 0.35060 0.00560 0.00591 0.00702 0.00566 0.00798 0.51886 0.31823 0.00232 0.00467 0.00501 0.52675 0.35517 0.00658 0.00258 0.00225 0.52430 0.35569 0.00334 0.00556 0.00239 0.52755 0.35059 0.00314 0.00271 0.00551 0.52641 0.35945 0.00332 0.00541 0.00253 0.52835 0.35412 0.00655 0.00260 0.00244 0.52623 0.36105 0.00303 0.00581 0.00242 0.52766 0.35927 0.00302 0.00322 0.00500 0.52271 0.33211 0.00219 0.00400 0.00563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.043933 0.170029 0.056975 -0.265999 -0.071329 -0.315215 0.392756 -0.237329 0.168969 0.182915 0.168898 -0.101190 -0.348192 -0.348994 -0.369125 0.116834 0.098703 0.105308 0.117516 0.107644 0.110623 0.116118 0.119233 0.125394 -0.097152 -0.374219 -0.341572 -0.353781 0.150910 0.106661 0.108703 0.110493 0.102883 0.105936 0.101474 0.101836 0.133353 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.367780 -0.361687 -0.351166 -0.343333 -0.325327 0.037298 0.075601 0.144730 0.158054 0.180593 1.642526 1.516328 1.460657 1.902010 1.416508 1.138729 1.982753 1.310049 1.149849 0.980916 6.170287982859D+02 0.0397 4.3606 2.4656 5.0095 -93.5241 -77.2806 -96.0770 10.1693 7.4019 2.1978 -4.5635 11.6800 -7.1165 10.1693 7.4019 2.1978 -1042.7519 122.1074 -363.0751 -310.4072 39.3354 -98.9418 -356.2376 22.7969 -125.0975 5.4261 -8892.0089 -2132.5879 -2382.3326 334.4935 -1620.0042 483.4025 411.6153 -1705.2674 440.5902 -1797.8115 -1897.0368 -789.9298 146.8259 -573.4440 114.3936 0 -621.3438245 4.453E-9 4.36E-6 -3.3928625,8.6837926,-5.2909301,7.5606321,5.5031439,1.6340096 C01 [X(C11H22B1N3)] 0.0156053 1.7155743 0.9700478 -0.000004266 0.000009314 -0.000004995 -0.000001202 0.000003344 -0.000000939 0.000005050 -0.000009897 -0.000001077 0.000010373 -0.000010854 0.000002122 -0.000006693 0.000007175 0.000005574 0.000000303 -0.000003053 0.000000374 0.000003379 -0.000000122 -0.000004179 -0.000002352 0.000005189 -0.000000972 -0.000001603 -0.000000448 0.000004137 0.000002971 0.000000074 -0.000000305 -0.000002892 -0.000001257 -0.000001668 0.000000054 0.000006776 -0.000005443 -0.000005802 -0.000006480 0.000001235 -0.000001885 -0.000002797 0.000004250 -0.000002788 0.000000906 0.000001159 0.000001280 0.000000886 0.000001254 -0.000001384 -0.000000065 0.000000173 0.000000174 0.000001474 0.000001070 0.000000550 0.000000859 0.000000350 -0.000000690 -0.000000593 0.000000438 -0.000000453 0.000000196 -0.000001644 0.000000699 0.000000512 0.000000363 -0.000001042 0.000000200 0.000001478 0.000001696 0.000000363 0.000000408 -0.000008271 0.000008948 0.000015937 0.000018542 -0.000001594 -0.000016897 -0.000002721 -0.000001191 -0.000000664 0.000004858 0.000000457 -0.000001897 -0.000004113 -0.000000494 0.000001138 -0.000003350 0.000000093 0.000004591 -0.000000451 0.000000049 0.000000342 -0.000000166 -0.000002709 -0.000000498 0.000000642 -0.000000384 -0.000001808 0.000001913 0.000000514 -0.000000200 -0.000000562 -0.000000829 -0.000002101 0.000001200 -0.000001670 -0.000000148 -0.000000999 -0.000002888 -0.000000957 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.24,1.8818,.9488;3.3885,2.4895,1.8262;3.4362,.5345,.6953;2.7485,2.4026,-.1904;2.6539,1.4541,-1.1381;3.0454,.3401,-.6135;3.8946,-.6279,1.6576;2.3519,3.7671,-.4766;3.1982,4.4432,-.3418;2.0208,3.7979,-1.5135;1.5322,4.0676,.1786;5.1176,-.3656,2.6761;5.6531,1.0792,2.6854;4.7993,-.7257,4.1428;6.2748,-1.2631,2.1682;5.8761,1.4496,1.6808;4.9473,1.771,3.1575;6.5789,1.1271,3.2722;4.6141,-1.789,4.29;5.6484,-.4504,4.7813;3.9245,-.1772,4.5105;7.1627,-1.1069,2.7938;6.0294,-2.3271,2.204;6.5533,-1.0169,1.1369;3.1504,-2.0431,1.4495;3.7472,-2.661,.1564;3.283,-3.0882,2.5712;1.6355,-1.8261,1.227;3.635,-1.9916,-.6993;4.8087,-2.9034,.2747;3.2205,-3.5972,-.0708;2.8144,-2.7508,3.5012;2.7732,-4.0119,2.2687;4.3208,-3.3542,2.7896;1.1376,-2.7945,1.0899;1.1696,-1.3382,2.0917;1.4364,-1.2168,.3439; Gaussian 16 GINC-IRENE3298 ZOUBRITL MeQHBtBu_retry_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.24,1.8818,.9488;3.3885,2.4895,1.8262;3.4362,.5345,.6953;2.7485,2.4026,-.1904;2.6539,1.4541,-1.1381;3.0454,.3401,-.6135;3.8946,-.6279,1.6576;2.3519,3.7671,-.4766;3.1982,4.4432,-.3418;2.0208,3.7979,-1.5135;1.5322,4.0676,.1786;5.1176,-.3656,2.6761;5.6531,1.0792,2.6854;4.7993,-.7257,4.1428;6.2748,-1.2631,2.1682;5.8761,1.4496,1.6808;4.9473,1.771,3.1575;6.5789,1.1271,3.2722;4.6141,-1.789,4.29;5.6484,-.4504,4.7813;3.9245,-.1772,4.5105;7.1627,-1.1069,2.7938;6.0294,-2.3271,2.204;6.5533,-1.0169,1.1369;3.1504,-2.0431,1.4495;3.7472,-2.661,.1564;3.283,-3.0882,2.5712;1.6355,-1.8261,1.227;3.635,-1.9916,-.6993;4.8087,-2.9034,.2747;3.2205,-3.5972,-.0708;2.8144,-2.7508,3.5012;2.7732,-4.0119,2.2687;4.3208,-3.3542,2.7896;1.1376,-2.7945,1.0899;1.1696,-1.3382,2.0917;1.4364,-1.2168,.3439; MeQHBtBu_retry_DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0776 1.3849 1.3456 1.3797 1.5771 1.3442 1.4495 1.2921 1.6131 1.6124 1.0915 1.0889 1.0916 1.5409 1.5434 1.55 1.0937 1.0953 1.0972 1.0893 1.0975 1.0962 1.0974 1.0925 1.0963 1.5525 1.5389 1.5464 1.0922 1.0953 1.0979 1.0947 1.0975 1.0934 1.0975 1.0968 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.7002 121.4242 105.8634 105.7015 130.2818 123.8643 110.4541 129.1604 120.3845 107.5083 110.4536 119.0605 115.7239 125.0416 110.2796 107.3278 110.2468 109.6227 109.7263 109.6016 114.823 113.9379 105.3617 106.5422 106.5856 109.2835 112.5055 111.7676 109.7194 108.2674 107.7283 106.6016 113.037 109.5616 111.5055 107.3259 107.9017 107.2621 109.5622 112.6716 111.5896 107.5565 107.3847 107.8577 106.2213 117.5317 110.3369 107.6809 108.2156 106.5364 111.6669 111.7568 109.1018 108.6519 108.135 107.3727 111.8973 109.3064 113.1159 107.1457 108.158 106.9316 109.792 111.4188 111.936 107.3519 107.9839 108.1881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 179.0324 3.4763 0.3297 -175.2265 -179.9692 0.387 -1.0864 179.2698 0.5609 176.4788 -43.9072 140.645 141.2466 -34.2012 1.4559 -178.8642 59.7091 179.0708 -61.6114 -119.9041 -0.5423 118.7754 -1.2244 4.9956 128.2645 -111.9556 179.9854 -56.7456 63.0342 74.9671 -164.4786 -42.0996 -100.1721 20.3823 142.7612 -50.6977 71.361 -170.6082 -177.8357 -55.777 62.2538 65.554 -172.3873 -54.3565 64.5746 -175.7863 -57.1994 -167.7627 -48.1236 70.4633 -52.9668 66.6724 -174.7407 177.7521 -62.554 58.9603 55.3339 175.0278 -63.4579 -59.4342 60.2598 -178.226 -56.4972 65.4461 -175.9707 176.7751 -61.2816 57.3016 61.9784 -176.0783 -57.4951 64.4398 -177.0403 -58.0238 -175.7712 -57.2512 61.7652 -59.8654 58.6546 177.671 -179.8085 -61.0156 60.2794 64.3675 -176.8396 -55.5446 -51.1788 67.6141 -171.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00174 0.00204 0.00259 0.00320 0.00363 0.00463 0.00522 0.00589 0.00864 0.01167 0.01790 0.02077 0.02358 0.03003 0.03892 0.04308 0.04499 0.04519 0.04617 0.04668 0.04715 0.04733 0.04751 0.04776 0.04850 0.04900 0.04936 0.04984 0.05152 0.05495 0.05778 0.05951 0.06090 0.06123 0.06386 0.10484 0.11098 0.11621 0.11876 0.11949 0.11987 0.12228 0.12329 0.12634 0.12747 0.13589 0.13611 0.13818 0.14238 0.14591 0.14632 0.14757 0.14838 0.15180 0.15421 0.15854 0.16181 0.17021 0.17368 0.17768 0.17884 0.18142 0.18844 0.19515 0.20467 0.22450 0.27139 0.27457 0.27510 0.27894 0.28075 0.28679 0.30502 0.31106 0.33446 0.33467 0.33544 0.33558 0.33643 0.33741 0.34000 0.34055 0.34111 0.34206 0.34378 0.34449 0.34508 0.34787 0.34870 0.34929 0.35116 0.35238 0.35551 0.35705 0.35996 0.36604 0.38562 0.39478 0.43253 0.44710 0.52854 0.55004 0.57334 0.59520 Angle between quadratic step and forces= 74.39 degrees. 1 2 3 0.00294398 0.00001726 0.00000000 0.00001668 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.03637 2.61700 2.54282 2.60727 2.98031 2.54013 2.73919 2.44169 3.04828 3.04709 2.06266 2.05779 2.06281 2.91181 2.91658 2.92913 2.06685 2.06980 2.07332 2.05851 2.07394 2.07145 2.07373 2.06460 2.07163 2.93376 2.90803 2.92227 2.06392 2.06980 2.07479 2.06864 2.07406 2.06620 2.07401 2.07258 2.06217 2.31605 2.11925 1.84767 1.84484 2.27385 2.16184 1.92779 2.25427 2.10111 1.87637 1.92778 2.07800 2.01976 2.18239 1.92474 1.87322 1.92417 1.91328 1.91509 1.91291 2.00404 1.98859 1.83891 1.85951 1.86027 1.90736 1.96359 1.95071 1.91496 1.88962 1.88021 1.86055 1.97287 1.91221 1.94614 1.87319 1.88324 1.87208 1.91222 1.96649 1.94761 1.87721 1.87422 1.88247 1.85391 2.05131 1.92574 1.87939 1.88872 1.85941 1.94896 1.95052 1.90419 1.89633 1.88731 1.87401 1.95298 1.90776 1.97424 1.87004 1.88771 1.86631 1.91623 1.94463 1.95365 1.87364 1.88467 1.88824 3.12471 0.06067 0.00575 -3.05828 -3.14105 0.00675 -0.01896 3.12885 0.00979 3.08014 -0.76633 2.45472 2.46522 -0.59692 0.02541 -3.12177 1.04212 3.12538 -1.07532 -2.09272 -0.00947 2.07302 -0.02137 0.08719 2.23864 -1.95399 3.14134 -0.99040 1.10015 1.30842 -2.87069 -0.73478 -1.74833 0.35574 2.49165 -0.88484 1.24548 -2.97767 -3.10382 -0.97349 1.08653 1.14413 -3.00873 -0.94870 1.12704 -3.06805 -0.99832 -2.92801 -0.83992 1.22982 -0.92444 1.16365 -3.04980 3.10236 -1.09177 1.02905 0.96576 3.05481 -1.10755 -1.03732 1.05173 -3.11063 -0.98606 1.14225 -3.07127 3.08531 -1.06957 1.00010 1.08173 -3.07315 -1.00348 1.12469 -3.08994 -1.01271 -3.06779 -0.99922 1.07801 -1.04485 1.02372 3.10094 -3.13825 -1.06492 1.05207 1.12342 -3.08643 -0.96944 -0.89324 1.18009 -2.98610 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00006 -0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00008 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00033 0.00001 0.00030 0.00008 -0.00002 -0.00004 0.00001 -0.00011 0.00012 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00012 0.00006 0.00010 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00008 -0.00007 -0.00009 -0.00024 0.00003 -0.00187 0.00018 -0.00172 -0.00003 0.00010 0.00037 0.00031 0.00020 0.00014 -0.00020 0.00150 -0.01114 -0.01123 -0.01110 -0.01321 -0.01329 -0.01316 0.00014 -0.00026 -0.00035 -0.00034 -0.00019 -0.00028 -0.00027 0.00017 0.00009 0.00019 0.00010 0.00002 0.00012 -0.00008 -0.00007 -0.00007 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 -0.00005 -0.00004 -0.00005 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00013 -0.00006 -0.00008 -0.00012 -0.00005 -0.00007 -0.00008 -0.00001 -0.00003 0.00023 0.00021 0.00022 0.00010 0.00008 0.00009 0.00008 0.00006 0.00006 -0.00007 -0.00009 -0.00007 0.00002 0.00000 0.00003 0.00005 0.00004 0.00006 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00006 -0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00008 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00033 0.00001 0.00030 0.00008 -0.00002 -0.00004 0.00001 -0.00011 0.00012 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00012 0.00006 0.00010 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00008 -0.00007 -0.00009 -0.00024 0.00003 -0.00187 0.00018 -0.00172 -0.00003 0.00010 0.00037 0.00031 0.00020 0.00014 -0.00020 0.00150 -0.01114 -0.01123 -0.01110 -0.01321 -0.01329 -0.01316 0.00014 -0.00026 -0.00035 -0.00034 -0.00019 -0.00028 -0.00027 0.00017 0.00009 0.00019 0.00010 0.00002 0.00012 -0.00008 -0.00007 -0.00007 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 -0.00005 -0.00004 -0.00005 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00013 -0.00006 -0.00008 -0.00012 -0.00005 -0.00007 -0.00008 -0.00001 -0.00003 0.00023 0.00021 0.00022 0.00010 0.00008 0.00009 0.00008 0.00006 0.00006 -0.00007 -0.00009 -0.00007 0.00002 0.00000 0.00003 0.00005 0.00004 0.00006 2.03637 2.61703 2.54279 2.60727 2.98030 2.54011 2.73920 2.44170 3.04828 3.04708 2.06260 2.05778 2.06287 2.91178 2.91660 2.92912 2.06686 2.06980 2.07332 2.05850 2.07394 2.07145 2.07373 2.06459 2.07163 2.93384 2.90804 2.92224 2.06391 2.06978 2.07479 2.06864 2.07406 2.06619 2.07401 2.07258 2.06216 2.31611 2.11920 1.84767 1.84482 2.27387 2.16184 1.92781 2.25426 2.10112 1.87637 1.92778 2.07804 2.01977 2.18235 1.92442 1.87323 1.92447 1.91336 1.91507 1.91287 2.00405 1.98848 1.83903 1.85951 1.86026 1.90735 1.96360 1.95072 1.91497 1.88962 1.88020 1.86054 1.97287 1.91221 1.94612 1.87319 1.88325 1.87208 1.91223 1.96649 1.94761 1.87721 1.87420 1.88247 1.85379 2.05138 1.92584 1.87937 1.88871 1.85939 1.94893 1.95051 1.90415 1.89641 1.88730 1.87402 1.95299 1.90774 1.97427 1.87004 1.88770 1.86631 1.91624 1.94460 1.95368 1.87364 1.88465 1.88825 3.12478 0.06060 0.00566 -3.05851 -3.14102 0.00489 -0.01878 3.12713 0.00975 3.08024 -0.76596 2.45503 2.46542 -0.59678 0.02521 -3.12027 1.03098 3.11415 -1.08642 -2.10593 -0.02276 2.05986 -0.02123 0.08693 2.23829 -1.95433 3.14115 -0.99068 1.09988 1.30859 -2.87060 -0.73459 -1.74823 0.35576 2.49178 -0.88493 1.24541 -2.97775 -3.10376 -0.97342 1.08661 1.14421 -3.00864 -0.94862 1.12699 -3.06809 -0.99837 -2.92813 -0.84003 1.22970 -0.92457 1.16353 -3.04993 3.10242 -1.09171 1.02912 0.96574 3.05479 -1.10756 -1.03733 1.05172 -3.11063 -0.98619 1.14219 -3.07134 3.08519 -1.06961 1.00003 1.08165 -3.07316 -1.00351 1.12491 -3.08972 -1.01249 -3.06769 -0.99914 1.07809 -1.04477 1.02378 3.10101 -3.13832 -1.06501 1.05201 1.12345 -3.08643 -0.96941 -0.89318 1.18012 -2.98604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.022900 0.002944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212417e-07 0.000000 1.077600 0.000000 1.384856 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3.288235 2.435047 2.848778 5.133346 5.967442 5.379517 5.287909 4.440222 5.341884 5.097296 5.171119 5.348617 5.400940 6.365152 5.098781 6.166009 4.963084 6.229385 5.078228 5.181912 2.200678 2.731424 3.445775 1.091253 2.553972 3.771236 3.003515 3.770990 3.647578 4.343964 1.770576 1.772253 0.000000 0.8369874 0.4344784 0.3379169 1 -621.343824544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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=2728249704. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.72D+01 2.43D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 6.37D+00 5.22D-01. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.08D-01 5.14D-02. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.93D-04 5.36D-03. 111 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 7.34D-06 3.37D-04. 111 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.41D-08 1.50D-05. 84 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.50D-10 1.12D-06. 10 vectors produced by pass 7 Test12= 1.50D-14 1.00D-09 XBig12= 5.88D-13 6.81D-08. 3 vectors produced by pass 8 Test12= 1.50D-14 1.00D-09 XBig12= 2.24D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 763 with 114 vectors. Isotropic polarizability for W= 0.000000 163.46 Bohr**3. 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 1.99618 0.68636 0.61452 0.75639 0.69333 0.41273 0.37125 0.20022 0.17463 0.01107 0.00805 0.01736 0.00673 0.00725 0.52483 0.29234 0.00298 0.00354 0.00628 1.99688 0.67749 0.61227 0.75611 0.69225 0.52357 0.38554 0.14540 0.10886 0.01299 0.00812 0.01113 0.00687 0.00556 1.99703 0.78354 0.88524 0.81366 0.81322 0.73672 0.54315 0.32236 0.30878 0.01460 0.01051 0.01817 0.00964 0.00937 1.99732 0.84339 0.73729 0.69813 0.88302 0.81849 0.44985 0.16857 0.40425 0.01156 0.00929 0.02585 0.01042 0.01388 1.99756 0.82016 0.67700 0.87423 0.81069 0.89012 0.43228 0.40545 0.35183 0.01267 0.00749 0.01310 0.01129 0.01136 1.99665 0.57019 0.39724 0.59034 0.39359 0.33627 0.06979 0.10718 0.09574 0.00678 0.00753 0.01317 0.01089 0.01189 1.99620 0.66018 0.73895 0.61828 0.75392 0.56803 0.33385 0.16661 0.35886 0.00902 0.00603 0.00456 0.00985 0.01299 0.52688 0.29321 0.00500 0.00360 0.00235 0.52280 0.28321 0.00272 0.00144 0.00691 0.52683 0.29333 0.00513 0.00193 0.00388 1.99757 0.63917 0.70437 0.66477 0.69043 0.58669 0.30539 0.21219 0.26140 0.00873 0.00780 0.00667 0.00721 0.00879 1.99657 0.65079 0.69732 0.69278 0.70801 0.60099 0.34007 0.28155 0.34768 0.00552 0.00720 0.00627 0.00610 0.00734 1.99655 0.64954 0.70437 0.71510 0.67976 0.60235 0.34450 0.34544 0.27925 0.00700 0.00942 0.00426 0.00665 0.00482 1.99659 0.64889 0.68332 0.70412 0.70747 0.61232 0.31849 0.31869 0.34696 0.00822 0.00777 0.00207 0.00976 0.00448 0.52568 0.34608 0.00248 0.00263 0.00629 0.52953 0.36042 0.00412 0.00396 0.00326 0.52635 0.35710 0.00554 0.00210 0.00360 0.52634 0.34433 0.00259 0.00698 0.00224 0.52551 0.35557 0.00500 0.00263 0.00366 0.52711 0.35100 0.00510 0.00344 0.00273 0.52398 0.34860 0.00521 0.00233 0.00376 0.52633 0.34285 0.00251 0.00673 0.00235 0.52547 0.33788 0.00255 0.00247 0.00624 1.99752 0.63923 0.67783 0.71530 0.66523 0.58499 0.24988 0.28864 0.23941 0.00821 0.00711 0.00879 0.00852 0.00650 1.99664 0.64827 0.70260 0.70014 0.69386 0.61210 0.32927 0.35332 0.30624 0.00745 0.00308 0.00881 0.00740 0.00504 1.99656 0.65074 0.70397 0.69253 0.70202 0.60026 0.34126 0.31690 0.30489 0.00779 0.00534 0.00629 0.00681 0.00621 1.99656 0.65019 0.67778 0.70885 0.70994 0.60442 0.27333 0.34995 0.35060 0.00560 0.00591 0.00702 0.00566 0.00798 0.51886 0.31823 0.00232 0.00467 0.00501 0.52675 0.35517 0.00658 0.00258 0.00225 0.52430 0.35569 0.00334 0.00556 0.00239 0.52755 0.35059 0.00314 0.00271 0.00551 0.52641 0.35945 0.00332 0.00541 0.00253 0.52835 0.35412 0.00655 0.00260 0.00244 0.52623 0.36105 0.00303 0.00581 0.00242 0.52766 0.35927 0.00302 0.00322 0.00500 0.52271 0.33211 0.00219 0.00400 0.00563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.043933 0.170029 0.056975 -0.265998 -0.071330 -0.315215 0.392756 -0.237329 0.168969 0.182915 0.168898 -0.101190 -0.348192 -0.348994 -0.369126 0.116834 0.098703 0.105308 0.117516 0.107644 0.110623 0.116118 0.119233 0.125394 -0.097152 -0.374219 -0.341572 -0.353780 0.150910 0.106661 0.108704 0.110493 0.102883 0.105936 0.101474 0.101836 0.133353 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 25 26 27 28 C C N N N B C C C C C C C C C 0.213962 0.056975 -0.265998 -0.071330 -0.315215 0.392756 0.283453 -0.101190 -0.027347 -0.013211 -0.008381 -0.097152 -0.007945 -0.022261 -0.017118 0.00000 142.785 -7.451 189.005 18.693 -10.758 158.582 139.932 -7.259 174.111 11.976 -0.470 162.560 -9.5966 -0.0006 -0.0006 -0.0005 7.0891 8.0591 35.0625 48.4863 62.3827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7972 48.3441 62.3791 87.7393 101.6214 134.3253 165.9378 189.1041 209.5938 223.6480 236.6865 240.2896 253.9990 266.6415 276.3097 296.0987 316.2187 321.4558 338.9689 378.9393 389.4840 396.2314 403.4691 413.1344 420.0290 517.0829 570.1019 655.7663 706.1759 714.6996 755.0757 798.4117 821.8204 856.9302 900.5448 948.2064 955.8390 960.3896 966.6027 969.9172 976.3057 984.3225 1030.5774 1040.4147 1046.4604 1058.1643 1062.7799 1082.1052 1108.3917 1159.3040 1191.5167 1207.7049 1214.3515 1225.2305 1241.3842 1275.0507 1296.2584 1314.8845 1331.8457 1403.7939 1409.3097 1411.2557 1415.1741 1420.5999 1442.4921 1450.9137 1463.1370 1491.8095 1495.4365 1495.8250 1498.9291 1499.6920 1501.8933 1506.9312 1511.1085 1516.7268 1523.2569 1525.3009 1531.5245 1534.4668 1539.5251 1546.2649 1582.8319 3040.4610 3042.5387 3043.1849 3045.1318 3047.2178 3050.2467 3091.9402 3106.7812 3111.6353 3113.3469 3115.6611 3117.9179 3120.2938 3146.7300 3149.8702 3163.2575 3170.9824 3174.6649 3178.4059 3193.3700 3211.4896 3330.2444 2.8940 2.6520 1.2530 3.1264 3.3226 3.2581 1.7569 2.0267 2.7591 3.1783 2.0550 1.5811 1.1002 1.9881 1.2605 1.8789 1.9534 1.3584 2.6473 1.1687 2.1871 2.6098 2.3035 2.4389 2.2494 2.5241 2.4525 4.6718 8.1340 4.6423 6.0217 3.3824 3.6326 1.4267 3.1705 2.1782 1.7820 1.7371 1.2269 1.6954 1.2120 1.7954 1.4054 1.4241 2.3178 1.4850 1.9249 2.5081 2.7764 1.3165 1.7714 2.2657 2.4709 2.5828 2.6601 3.4559 3.7520 3.4603 4.3234 5.8683 1.2308 1.2085 1.2255 1.2448 1.2140 1.2083 1.3404 1.0482 1.6860 1.0831 1.0492 1.0438 1.0458 1.0473 1.0488 1.0518 1.0552 1.0509 1.0596 1.6887 1.0739 1.0709 4.7113 1.0401 1.0410 1.0388 1.0396 1.0415 1.0419 1.0335 1.1016 1.1010 1.1015 1.0995 1.0968 1.0969 1.1020 1.1019 1.0972 1.1005 1.0974 1.1070 1.0948 1.1047 1.0993 0.0021 0.0037 0.0029 0.0142 0.0202 0.0346 0.0285 0.0427 0.0714 0.0937 0.0678 0.0538 0.0418 0.0833 0.0567 0.0971 0.1151 0.0827 0.1792 0.0989 0.1955 0.2414 0.2209 0.2453 0.2338 0.3976 0.4696 1.1837 2.3899 1.3971 2.0228 1.2704 1.4455 0.6173 1.5149 1.1538 0.9592 0.9440 0.6754 0.9397 0.6807 1.0249 0.8794 0.9082 1.4954 0.9797 1.2810 1.7303 2.0096 1.0425 1.4818 1.9471 2.1468 2.2844 2.4153 3.3103 3.7144 3.5249 4.5184 6.8134 1.4403 1.4182 1.4461 1.4801 1.4883 1.4987 1.6906 1.3744 2.2215 1.4279 1.3889 1.3832 1.3899 1.4013 1.4110 1.4256 1.4426 1.4405 1.4643 2.3427 1.4996 1.5086 6.9545 5.6648 5.6778 5.6681 5.6800 5.6979 5.7116 5.8213 6.2649 6.2809 6.2904 6.2885 6.2823 6.2923 6.4291 6.4415 6.4683 6.5197 6.5163 6.5890 6.5778 6.7127 7.1831 3.4876 5.8006 2.5517 0.1442 1.8845 3.4929 0.0664 1.3099 0.5102 1.9266 0.9501 0.5624 0.1565 0.5253 0.2995 0.3762 0.8976 0.2184 0.7206 0.6214 0.6740 2.8041 0.5798 0.5417 1.6785 1.3558 0.8040 0.4195 5.7649 2.3508 10.5415 1.1894 11.8833 19.8247 93.0147 7.9379 3.6350 4.8009 0.4402 31.3923 1.4211 86.0001 8.3597 3.2429 11.3896 15.5864 35.6382 5.0484 6.2552 0.0444 114.4481 0.8275 5.4770 5.1157 1.4452 4.3697 10.3511 20.9590 24.4142 14.3060 1.4161 9.1565 10.1893 0.5123 17.9240 5.4259 2.8535 0.6389 9.7442 3.4005 3.1819 13.7822 1.6523 1.8797 7.0895 5.9601 3.2308 1.3517 21.5154 13.7735 25.6943 19.3690 79.7030 35.6485 42.2201 27.7120 53.2709 85.2002 53.1883 40.5406 33.3943 8.0513 20.0221 109.2442 45.6754 52.5949 34.5340 46.1186 24.2191 5.2783 18.6323 10.3036 22.2123 1.0738 0.3605 0.07 0.02 -0.04 0.13 0.05 -0.08 -0.01 -0.00 0.00 0.05 0.00 -0.04 -0.04 -0.03 -0.00 -0.08 -0.03 0.03 -0.02 0.01 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Gaussian 16 GINC-IRENE3298 ZOUBRITL MeQHBtBu_retry ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.24,1.8818,.9488;3.3885,2.4895,1.8262;3.4362,.5345,.6953;2.7485,2.4026,-.1904;2.6539,1.4541,-1.1381;3.0454,.3401,-.6135;3.8946,-.6279,1.6576;2.3519,3.7671,-.4766;3.1982,4.4432,-.3418;2.0208,3.7979,-1.5135;1.5322,4.0676,.1786;5.1176,-.3656,2.6761;5.6531,1.0792,2.6854;4.7993,-.7257,4.1428;6.2748,-1.2631,2.1682;5.8761,1.4496,1.6808;4.9473,1.771,3.1575;6.5789,1.1271,3.2722;4.6141,-1.789,4.29;5.6484,-.4504,4.7813;3.9245,-.1772,4.5105;7.1627,-1.1069,2.7938;6.0294,-2.3271,2.204;6.5533,-1.0169,1.1369;3.1504,-2.0431,1.4495;3.7472,-2.661,.1564;3.283,-3.0882,2.5712;1.6355,-1.8261,1.227;3.635,-1.9916,-.6993;4.8087,-2.9034,.2747;3.2205,-3.5972,-.0708;2.8144,-2.7508,3.5012;2.7732,-4.0119,2.2687;4.3208,-3.3542,2.7896;1.1376,-2.7945,1.0899;1.1696,-1.3382,2.0917;1.4364,-1.2168,.3439; NProcShared=64 Mem=60GB OldChk=MeQHBtBu_retry_DZ.chk Chk=MeQHBtBu_retry.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBtBu_retry Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu_retry.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00111 0.00189 0.00256 0.00275 0.00361 0.00409 0.00549 0.00737 0.00866 0.01141 0.01832 0.02078 0.02431 0.02918 0.03947 0.04322 0.04519 0.04569 0.04664 0.04688 0.04719 0.04734 0.04747 0.04776 0.04827 0.04880 0.04949 0.05040 0.05247 0.05502 0.05789 0.05979 0.06081 0.06123 0.06393 0.10441 0.11126 0.11523 0.11874 0.11952 0.12018 0.12221 0.12347 0.12659 0.12699 0.13547 0.13592 0.13929 0.14249 0.14566 0.14652 0.14746 0.14846 0.15136 0.15314 0.15827 0.16145 0.17088 0.17375 0.17807 0.17912 0.18140 0.19013 0.19516 0.20600 0.22515 0.27196 0.27467 0.27516 0.27885 0.28082 0.28888 0.30477 0.31562 0.33446 0.33467 0.33542 0.33557 0.33644 0.33758 0.33990 0.34080 0.34112 0.34226 0.34434 0.34454 0.34749 0.34846 0.34906 0.34933 0.35109 0.35377 0.35552 0.35727 0.36010 0.36988 0.38538 0.39426 0.43252 0.44936 0.55063 0.56229 0.58106 0.61462 -3.55855200e-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 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.03434 2.61038 2.54193 2.59995 2.97967 2.52909 2.74025 2.44039 3.04153 3.03715 2.06047 2.05586 2.06047 2.91025 2.91518 2.92497 2.06533 2.06662 2.07151 2.05702 2.07223 2.07007 2.07184 2.06146 2.06950 2.93212 2.90598 2.91896 2.06262 2.06701 2.07281 2.06680 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2.74025 2.44039 3.04152 3.03714 2.06047 2.05585 2.06047 2.91025 2.91519 2.92496 2.06533 2.06662 2.07151 2.05702 2.07223 2.07007 2.07184 2.06146 2.06950 2.93212 2.90598 2.91895 2.06262 2.06701 2.07281 2.06680 2.07211 2.06298 2.07210 2.07080 2.06055 2.31626 2.12044 1.84627 1.84808 2.26619 2.16647 1.92631 2.25054 2.10629 1.88030 1.92343 2.07281 2.02068 2.18772 1.92304 1.87529 1.92154 1.91273 1.91804 1.91272 1.99480 1.97113 1.86103 1.86544 1.85966 1.90776 1.96004 1.95417 1.91384 1.88610 1.88236 1.86344 1.97095 1.91029 1.94673 1.87621 1.88369 1.87207 1.90927 1.96883 1.94637 1.87857 1.87472 1.88253 1.84666 2.04840 1.93072 1.88396 1.88778 1.86102 1.95164 1.95143 1.90100 1.89539 1.88561 1.87616 1.95064 1.90642 1.97593 1.87098 1.88706 1.86818 1.91505 1.94453 1.95544 1.87464 1.88384 1.88753 3.12492 0.05735 0.00614 -3.06143 3.14094 0.00970 -0.02031 3.13163 0.01046 3.08340 -0.86114 2.34444 2.36649 -0.71111 0.02726 -3.12369 1.06067 -3.13965 -1.05763 -2.06964 0.01323 2.09524 -0.02293 0.02712 2.16477 -2.02278 3.09806 -1.04748 1.04815 1.35659 -2.82406 -0.68395 -1.71622 0.38632 2.52642 -0.90014 1.22553 -2.99262 -3.09437 -0.96869 1.09634 1.15055 -3.00696 -0.94193 1.12790 -3.06594 -0.99709 -2.94688 -0.85754 1.21132 -0.94072 1.14862 -3.06571 3.10900 -1.08393 1.03774 0.97171 3.06196 -1.09955 -1.03817 1.05208 -3.10943 -0.97941 1.15026 -3.06209 3.09719 -1.05632 1.01451 1.08987 -3.06364 -0.99281 1.13204 -3.08373 -1.00397 -3.06829 -1.00086 1.07889 -1.04340 1.02403 3.10378 -3.13655 -1.06282 1.05446 1.13164 -3.07782 -0.96054 -0.89069 1.18304 -2.98287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000569 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.186196e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0765 1.3814 1.3451 1.3758 1.5768 1.3383 1.4501 1.2914 1.6095 1.6072 1.0904 1.0879 1.0904 1.54 1.5426 1.5478 1.0929 1.0936 1.0962 1.0885 1.0966 1.0954 1.0964 1.0909 1.0951 1.5516 1.5378 1.5446 1.0915 1.0938 1.0969 1.0937 1.0965 1.0917 1.0965 1.0958 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.7114 121.4926 105.7837 105.8871 129.8413 124.1313 110.3692 128.9468 120.6814 107.7334 110.2047 118.7633 115.7761 125.3469 110.1823 107.4461 110.0965 109.5911 109.8955 109.5909 114.2944 112.9417 106.6238 106.8813 106.5504 109.3068 112.3026 111.9657 109.6547 108.0656 107.8512 106.7664 112.927 109.4517 111.5395 107.4987 107.9272 107.2616 109.393 112.805 111.5189 107.6344 107.4133 107.8611 105.807 117.3654 110.6209 107.9422 108.1623 106.6284 111.8202 111.8086 108.9194 108.5978 108.0379 107.4959 111.7635 109.2298 113.212 107.1994 108.1208 107.0389 109.724 111.4131 112.0387 107.4087 107.9363 108.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 179.0455 3.2889 0.3521 -175.4045 179.9622 0.5546 -1.1637 179.4287 0.5992 176.6635 -49.3391 134.329 135.5931 -40.7388 1.5623 -178.9734 60.7673 -179.8932 -60.6027 -118.587 0.7525 120.043 -1.3141 1.5629 124.045 -115.8849 177.5126 -60.0053 60.0648 77.7193 -161.8141 -39.1956 -98.338 22.1286 144.7471 -51.5715 70.2218 -171.4613 -177.2975 -55.5043 62.8127 65.9183 -172.2884 -53.9715 64.6209 -175.6684 -57.1317 -168.8428 -49.1321 69.4046 -53.8984 65.8122 -175.651 178.1296 -62.1077 59.4552 55.6734 175.4361 -63.0009 -59.4836 60.2791 -178.158 -56.118 65.903 -175.447 177.4536 -60.5255 58.1245 62.4427 -175.5363 -56.8863 64.8588 -176.6864 -57.5257 -175.8009 -57.346 61.8146 -59.7832 58.6716 177.8323 -179.7117 -60.8957 60.4154 64.8367 -176.3473 -55.0362 -51.0335 67.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.077600 0.000000 1.384856 2.259008 0.000000 1.345603 2.117515 2.178810 0.000000 2.209437 3.224727 2.195221 1.344178 0.000000 2.203538 3.269564 1.379706 2.126336 1.292085 0.000000 2.688742 3.162727 1.577115 3.729961 3.699960 2.610725 0.000000 2.524909 2.830190 3.605398 1.449516 2.424649 3.499201 5.123578 0.000000 2.868563 2.924676 4.050971 2.095056 3.140905 4.114998 5.495377 1.091513 0.000000 3.349813 3.838826 4.187139 2.055993 2.456684 3.717057 5.758032 1.088936 1.781992 0.000000 2.878853 2.941268 4.046625 2.094708 3.134105 4.100239 5.460448 1.091590 1.785298 1.781823 0.000000 3.399918 3.444328 2.749680 4.635978 4.891730 3.951404 1.613081 5.887942 5.993054 6.669165 6.224618 0.000000 3.079454 2.802767 3.028501 4.296329 4.873904 4.269607 2.657673 5.302945 5.148549 6.181916 5.674207 1.540863 0.000000 4.408145 4.206461 3.915501 5.724383 6.102605 5.180185 2.646577 6.893054 7.028030 7.757392 7.026017 1.543386 2.471948 0.000000 4.537255 4.746488 3.668509 5.606657 5.605779 4.553748 2.515820 6.905541 6.951795 7.567330 7.407205 1.550030 2.477977 2.522838 0.000000 2.769725 2.700096 2.785877 3.767101 4.281114 3.808833 2.870994 4.737600 4.497109 5.530006 5.289592 2.204693 1.093731 3.457258 2.784757 0.000000 2.793822 2.172167 3.142386 4.054878 4.879776 4.459307 3.018748 4.891562 4.737680 5.872931 5.080466 2.196739 1.095293 2.688141 3.456404 1.773954 0.000000 4.137169 3.758423 4.107079 5.318712 5.912980 5.310755 3.590657 6.236268 5.957139 7.128317 6.609578 2.172288 1.097151 2.712502 2.650350 1.769404 1.757867 0.000000 5.150376 5.087035 4.439386 6.412822 6.620008 5.571220 2.965760 7.662183 7.893016 8.462873 7.791156 2.210083 3.446896 1.089315 2.745340 4.346180 3.750625 3.660634 0.000000 5.091880 4.741563 4.749639 6.423917 6.901680 6.041896 3.586808 7.503326 7.496493 8.416197 7.651167 2.172734 2.594681 1.097483 2.807377 3.643491 2.839491 2.373103 1.761571 0.000000 4.170498 3.821450 3.911568 5.489651 6.015121 5.224517 2.888478 6.549922 6.739457 7.464175 6.519685 2.196364 2.810262 1.096163 3.491380 3.802944 2.583000 3.206339 1.766990 1.766357 0.000000 5.265334 5.302337 4.580885 6.380223 6.507491 5.536756 3.492984 7.589162 7.506910 8.309584 8.081928 2.178503 2.658903 2.747816 1.097369 3.070802 3.650046 2.358064 3.033065 2.583474 3.781235 0.000000 5.202922 5.506007 4.145989 6.234353 6.071274 4.894495 2.782607 7.605829 7.767501 8.209992 8.075827 2.213985 3.460669 2.799295 1.092539 3.815794 4.344465 3.657111 2.577600 3.210861 3.791123 1.766680 0.000000 4.406331 4.773466 3.509722 5.285006 5.146493 4.148579 2.737015 6.568247 6.576972 7.123930 7.209872 2.203376 2.757199 3.492381 1.096260 2.614925 3.799330 3.026069 3.781458 3.797612 4.358617 1.767734 1.769178 0.000000 3.957706 4.554472 2.700888 4.755561 4.378657 3.153829 1.612448 6.173048 6.729340 6.646296 6.447867 2.861620 4.188122 3.421749 3.299544 4.436412 4.549038 5.012755 3.205573 4.458482 3.667516 4.333888 2.989742 3.568080 0.000000 4.639181 5.426298 3.255548 5.172805 4.450263 3.176735 2.531551 6.608205 7.142827 6.891048 7.083871 3.673735 4.900832 4.554537 3.519997 4.873670 5.485429 5.663672 4.312676 5.467335 5.015909 4.586630 3.084272 3.396922 1.552477 0.000000 5.228286 5.628257 4.082515 6.169417 5.898096 4.685320 2.694816 7.559920 8.075653 8.105403 7.745742 3.284784 4.795655 3.217242 3.527676 5.301750 5.169699 5.396639 2.532623 4.175896 3.556222 4.362041 2.873446 4.128321 1.538863 2.495890 0.000000 4.049691 4.696424 3.016264 4.596723 4.170207 3.172945 2.593165 5.890664 6.648891 6.268076 5.987155 4.044509 5.168077 4.440978 4.767134 5.377550 5.256777 6.110779 4.272632 5.534348 4.328913 5.789811 4.528945 4.984770 1.546397 2.510467 2.472667 0.000000 4.227976 5.149739 2.892424 4.511599 3.609451 2.406639 2.735336 5.904189 6.459601 6.065275 6.473603 4.029378 4.995956 5.138497 3.965055 4.746460 5.545711 5.845202 5.088564 6.038769 5.524348 5.042743 3.778195 3.583055 2.203428 1.092179 3.467414 2.781419 0.000000 5.080685 5.788584 3.725604 5.710947 5.062318 3.797168 2.815272 7.148192 7.546358 7.475167 7.703276 3.507548 4.731390 4.438952 2.902626 4.697295 5.493639 5.325768 4.171644 5.199225 5.114315 3.887737 2.354634 2.710353 2.206903 1.095290 2.763308 3.483780 1.776985 0.000000 5.573052 6.377657 4.207677 6.019539 5.193812 3.978351 3.501158 7.426467 8.045037 7.629446 7.852518 4.646282 5.948385 5.337790 4.448571 5.965709 6.497784 6.691320 4.922218 6.272159 5.760212 5.472525 3.831143 4.384566 2.175141 1.097932 2.691265 2.707952 1.773356 1.767271 0.000000 5.306199 5.531291 4.364918 6.339486 6.263321 5.151411 3.012009 7.649800 8.165122 8.286259 7.692449 3.416828 4.836588 2.907328 3.995564 5.507307 5.011336 5.409438 2.187748 3.868115 2.978997 4.702192 3.492594 4.751430 2.196113 3.473590 1.094678 2.723314 4.346714 3.796139 3.693228 0.000000 6.057692 6.545453 4.856481 6.869804 6.441886 5.226955 3.616981 8.260035 8.859195 8.710066 8.437308 4.354102 5.864077 4.291461 4.452784 6.308818 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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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 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|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88458 0.18987 0.23484 0.21683 0.75790 0.46955 0.52315 0.48396 0.46120 0.33111 0.17799 0.16498 0.42993 0.08726 0.05967 0.05324 0.01635 0.01191 0.02709 0.01023 0.01045 0.27019 0.48071 0.03557 -0.08061 0.00629 0.00698 0.01275 1.10447 0.88458 0.18515 0.23505 0.21233 0.75666 0.46397 0.53427 0.49970 0.49518 0.37943 0.20749 0.14452 0.08599 0.10095 0.12003 0.14274 0.02034 0.01357 0.01940 0.01057 0.00885 1.09538 0.89596 0.28422 0.25418 0.25237 0.86772 0.64276 0.59077 0.58487 0.61392 0.50911 0.31425 0.28223 -0.31549 -0.08888 -0.08995 -0.10129 0.01189 0.00964 0.01622 0.00721 0.00721 1.09594 0.89539 0.23296 0.21632 0.28434 0.93346 0.53857 0.51620 0.63566 0.81037 0.39769 0.14950 0.30475 -0.43850 0.02506 0.06095 0.08582 0.00984 0.00809 0.02267 0.00833 0.01080 1.09580 0.89546 0.21364 0.27557 0.25939 0.91345 0.50297 0.61376 0.59078 0.78977 0.39869 0.32911 0.28215 0.06446 -0.05120 0.02290 -0.00104 0.01188 0.00620 0.01066 0.00962 0.00943 1.13295 0.85370 0.13115 0.19086 0.12219 0.66703 0.28247 0.40128 0.26613 0.29885 -0.00492 -0.00747 0.00228 -0.10615 0.09717 0.11132 -0.01381 0.01477 0.01512 0.02570 0.02355 0.02639 1.10433 0.88494 0.22512 0.18189 0.23291 0.73896 0.53573 0.45732 0.54975 0.48764 0.32152 0.14556 0.35158 0.06885 0.01779 -0.01671 0.00953 0.01247 0.00805 0.00582 0.01432 0.01802 0.27128 0.47693 0.03562 -0.00658 0.00918 0.00736 0.00532 0.26980 0.46709 0.02602 0.00163 0.00547 0.00315 0.01335 0.27120 0.47747 0.03435 -0.00580 0.01052 0.00371 0.00762 1.10441 0.88509 0.21385 0.19984 0.20841 0.72001 0.52028 0.49083 0.50985 0.53880 0.32883 0.28851 0.29905 -0.35512 0.06474 -0.01529 -0.07605 0.01451 0.01342 0.01139 0.01231 0.01561 1.10431 0.88492 0.21360 0.21055 0.21792 0.73548 0.50476 0.50250 0.51199 0.47933 0.33736 0.24447 0.34924 0.10698 -0.01535 -0.01446 -0.00222 0.00867 0.01009 0.00822 0.00891 0.01112 1.10430 0.88492 0.21646 0.22019 0.20545 0.73309 0.50957 0.51563 0.49457 0.49067 0.34302 0.33983 0.25400 0.14640 0.01335 -0.01673 -0.00743 0.01043 0.01356 0.00653 0.00799 0.00783 1.10432 0.88489 0.20827 0.21545 0.21738 0.73316 0.49711 0.50948 0.51179 0.50588 0.30960 0.30249 0.34729 0.15122 0.00634 -0.00209 0.02466 0.01144 0.01159 0.00276 0.01358 0.00716 0.27273 0.47466 0.05608 -0.01085 0.00502 0.00515 0.01192 0.27390 0.48572 0.08485 0.02804 0.00789 0.00826 0.00614 0.27237 0.47818 0.06641 -0.00258 0.01028 0.00442 0.00711 0.27394 0.47320 0.06953 0.02181 0.00560 0.01298 0.00480 0.27162 0.47923 0.06495 0.00202 0.00945 0.00540 0.00707 0.27205 0.48551 0.04858 -0.01419 0.00948 0.00718 0.00524 0.27120 0.47684 0.05928 -0.00303 0.00962 0.00484 0.00746 0.27371 0.47478 0.06800 0.00474 0.00545 0.01245 0.00499 0.27167 0.47863 0.04203 -0.01450 0.00522 0.00487 0.01175 1.10441 0.88511 0.20410 0.21812 0.19962 0.72004 0.50173 0.52465 0.49417 0.53594 0.29292 0.32397 0.28642 -0.38543 0.00181 0.03728 -0.17209 0.01389 0.01279 0.01457 0.01436 0.01165 1.10431 0.88488 0.21587 0.21392 0.21169 0.73258 0.50975 0.50638 0.50415 0.51170 0.32470 0.35137 0.28874 0.23525 0.00721 0.04581 -0.01229 0.01062 0.00488 0.01262 0.01002 0.00744 1.10431 0.88490 0.21694 0.21097 0.21454 0.73437 0.50816 0.50297 0.50723 0.48302 0.33833 0.31109 0.28627 0.08942 -0.02457 0.00023 -0.02217 0.01091 0.00839 0.00932 0.00922 0.00913 1.10431 0.88491 0.20534 0.21802 0.21824 0.73416 0.49421 0.51175 0.51216 0.49740 0.24727 0.34805 0.35064 0.17642 0.00003 0.00796 0.02799 0.00781 0.00875 0.00981 0.00808 0.01202 0.27067 0.45941 0.03358 -0.00650 0.00479 0.00895 0.00983 0.27280 0.47961 0.06411 0.00764 0.01225 0.00535 0.00480 0.27087 0.48016 0.06361 -0.00232 0.00668 0.01033 0.00493 0.27308 0.47986 0.06278 -0.00389 0.00633 0.00560 0.01015 0.27229 0.47745 0.06738 -0.00344 0.00660 0.01006 0.00513 0.27394 0.48173 0.07327 0.00566 0.01230 0.00538 0.00524 0.27202 0.48098 0.06782 -0.00508 0.00602 0.01078 0.00505 0.27218 0.48735 0.05424 -0.00963 0.00605 0.00658 0.00924 0.27249 0.46716 0.04935 -0.00060 0.00458 0.00769 0.01087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.706498 0.268116 -0.625252 0.355710 0.195788 -0.243463 0.469445 -0.355380 0.200895 0.213488 0.200918 0.006712 -0.418390 -0.493629 -0.573761 0.185284 0.105202 0.163824 0.138148 0.160273 0.186141 0.173787 0.155874 0.200339 0.159958 -0.681600 -0.392987 -0.585340 0.219276 0.153449 0.165721 0.166087 0.164521 0.142482 0.162403 0.174006 0.188453 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.375560 -0.369272 -0.360297 -0.353433 -0.331830 0.026383 0.036438 0.045620 0.048272 0.054255 1.651527 1.534510 1.483230 1.927395 1.426460 0.983377 0.218094 0.171488 0.518575 0.305667 6.186285918434D+02 -0.2806 4.1172 2.9740 5.0867 -97.0958 -78.8497 -98.0953 8.6635 9.1707 2.8185 -5.7489 12.4972 -6.7484 8.6635 9.1707 2.8185 -1073.4023 121.5763 -365.9452 -319.3816 32.9785 -94.7528 -364.6117 21.8090 -124.4900 6.5806 -9166.3911 -2170.7432 -2406.1032 323.3015 -1624.1809 490.0860 415.2464 -1719.5965 442.0597 -1853.7624 -1942.6975 -801.1897 147.4264 -574.7233 113.9688 0 -621.4780328 6.309E-9 1.01E-6 -4.2741569,9.2913964,-5.0172396,6.4411048,6.818194,2.0955003 C01 [X(C11H22B1N3)] -0.1103972 1.619815 1.1700494 -0.000000416 -0.000000816 -0.000001987 0.000000071 -0.000000097 -0.000001996 -0.000001345 0.000002740 0.000000035 0.000000873 -0.000000994 -0.000001311 0.000000551 -0.000001720 0.000005119 -0.000000814 0.000000708 0.000000496 0.000000137 -0.000002511 0.000001282 0.000000120 0.000000789 -0.000000565 -0.000000115 -0.000000868 -0.000001241 -0.000000074 -0.000000227 -0.000000002 0.000000662 -0.000000461 -0.000001102 0.000001473 0.000001159 -0.000003256 0.000001270 0.000000495 0.000000739 -0.000000422 0.000000080 -0.000000293 0.000000160 -0.000000822 0.000000062 0.000000566 -0.000000688 -0.000000416 -0.000001263 -0.000000038 -0.000001073 0.000000371 -0.000000434 -0.000001672 0.000000501 0.000000862 0.000000057 0.000000195 0.000000705 -0.000001142 0.000001168 0.000000221 -0.000000346 -0.000000401 -0.000000139 -0.000000631 0.000000210 0.000000411 0.000000236 -0.000000318 -0.000000473 0.000000388 -0.000000491 -0.000000171 0.000000600 -0.000000358 -0.000000332 0.000000822 0.000000280 0.000000600 0.000001376 0.000000035 0.000000612 0.000000722 -0.000000026 -0.000001571 0.000000423 -0.000001679 -0.000000224 0.000000015 -0.000000588 0.000000319 0.000001034 0.000000207 0.000000187 -0.000000090 -0.000000091 0.000000918 0.000001060 -0.000000544 0.000000802 0.000000377 -0.000000013 0.000000696 0.000001093 0.000000201 0.000000248 0.000000324 -0.000000092 0.000000032 0.000000861 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.1704,1.8576,.9936;3.2304,2.429,1.904;3.4544,.5393,.6943;2.7236,2.4046,-.1512;2.7429,1.5007,-1.138;3.1596,.3841,-.6406;3.9178,-.6341,1.6402;2.2752,3.7611,-.3991;3.0819,4.4666,-.198;1.9886,3.8236,-1.4467;1.4149,3.9921,.2297;5.1474,-.3779,2.6466;5.725,1.0486,2.5911;4.7869,-.6582,4.1201;6.2849,-1.3315,2.2078;5.9686,1.3581,1.5716;5.0364,1.7855,3.0139;6.6446,1.0975,3.1859;4.5501,-1.7041,4.3072;5.6364,-.3928,4.7608;3.9326,-.0554,4.4468;7.1617,-1.1702,2.8459;6.0083,-2.3838,2.2861;6.5924,-1.1411,1.1741;3.1567,-2.0354,1.4398;3.7779,-2.676,.1704;3.2507,-3.0605,2.5822;1.6525,-1.8045,1.1756;3.7038,-2.0153,-.6952;4.8293,-2.9379,.3204;3.2374,-3.6018,-.0616;2.7625,-2.6997,3.492;2.7382,-3.9826,2.2831;4.2778,-3.3324,2.833;1.1471,-2.769,1.0464;1.1723,-1.2931,2.0175;1.4811,-1.2125,.2762; Gaussian 16 GINC-IRENE3298 ZOUBRITL MeQHBtBu_retry ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.1704,1.8576,.9936;3.2304,2.429,1.904;3.4544,.5393,.6943;2.7236,2.4046,-.1512;2.7429,1.5007,-1.138;3.1596,.3841,-.6406;3.9178,-.6341,1.6402;2.2752,3.7611,-.3991;3.0819,4.4666,-.198;1.9886,3.8236,-1.4467;1.4149,3.9921,.2297;5.1474,-.3779,2.6466;5.725,1.0486,2.5911;4.7869,-.6582,4.1201;6.2849,-1.3315,2.2078;5.9686,1.3581,1.5716;5.0364,1.7855,3.0139;6.6446,1.0975,3.1859;4.5501,-1.7041,4.3072;5.6364,-.3928,4.7608;3.9326,-.0554,4.4468;7.1617,-1.1702,2.8459;6.0083,-2.3838,2.2861;6.5924,-1.1411,1.1741;3.1567,-2.0354,1.4398;3.7779,-2.676,.1704;3.2507,-3.0605,2.5822;1.6525,-1.8045,1.1756;3.7038,-2.0153,-.6952;4.8293,-2.9379,.3204;3.2374,-3.6018,-.0616;2.7625,-2.6997,3.492;2.7382,-3.9826,2.2831;4.2778,-3.3324,2.833;1.1471,-2.769,1.0464;1.1723,-1.2931,2.0175;1.4811,-1.2125,.2762; MeQHBtBu_retry Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0765 1.3814 1.3451 1.3758 1.5768 1.3383 1.4501 1.2914 1.6095 1.6072 1.0904 1.0879 1.0904 1.54 1.5426 1.5478 1.0929 1.0936 1.0962 1.0885 1.0966 1.0954 1.0964 1.0909 1.0951 1.5516 1.5378 1.5446 1.0915 1.0938 1.0969 1.0937 1.0965 1.0917 1.0965 1.0958 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.7114 121.4926 105.7837 105.8871 129.8413 124.1313 110.3692 128.9468 120.6814 107.7334 110.2047 118.7633 115.7761 125.3469 110.1823 107.4461 110.0965 109.5911 109.8955 109.5909 114.2944 112.9417 106.6238 106.8813 106.5504 109.3068 112.3026 111.9657 109.6547 108.0656 107.8512 106.7664 112.927 109.4517 111.5395 107.4987 107.9272 107.2616 109.393 112.805 111.5189 107.6344 107.4133 107.8611 105.807 117.3654 110.6209 107.9422 108.1623 106.6284 111.8202 111.8086 108.9194 108.5978 108.0379 107.4959 111.7635 109.2298 113.212 107.1994 108.1208 107.0389 109.724 111.4131 112.0387 107.4087 107.9363 108.1476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 179.0455 3.2889 0.3521 -175.4045 179.9622 0.5546 -1.1637 179.4287 0.5992 176.6635 -49.3391 134.329 135.5931 -40.7388 1.5623 -178.9734 60.7673 -179.8932 -60.6027 -118.587 0.7525 120.043 -1.3141 1.5629 124.045 -115.8849 177.5126 -60.0053 60.0648 77.7193 -161.8141 -39.1956 -98.338 22.1286 144.7471 -51.5715 70.2218 -171.4613 -177.2975 -55.5043 62.8127 65.9183 -172.2884 -53.9715 64.6209 -175.6684 -57.1317 -168.8428 -49.1321 69.4046 -53.8984 65.8122 -175.651 178.1296 -62.1077 59.4552 55.6734 175.4361 -63.0009 -59.4836 60.2791 -178.158 -56.118 65.903 -175.447 177.4536 -60.5255 58.1245 62.4427 -175.5363 -56.8863 64.8588 -176.6864 -57.5257 -175.8009 -57.346 61.8146 -59.7832 58.6716 177.8323 -179.7117 -60.8957 60.4154 64.8367 -176.3473 -55.0362 -51.0335 67.7825 -170.9064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00087 0.00183 0.00241 0.00277 0.00344 0.00392 0.00516 0.00681 0.00864 0.01116 0.01743 0.02138 0.02353 0.02806 0.03899 0.04239 0.04439 0.04489 0.04573 0.04590 0.04620 0.04621 0.04639 0.04671 0.04729 0.04768 0.04847 0.04914 0.05114 0.05379 0.05758 0.05892 0.05985 0.06011 0.06329 0.10285 0.11034 0.11331 0.11611 0.11687 0.11798 0.12062 0.12220 0.12343 0.12410 0.13391 0.13683 0.13737 0.14127 0.14277 0.14475 0.14585 0.14614 0.14656 0.15197 0.15610 0.15900 0.16818 0.17152 0.17511 0.17630 0.17971 0.18874 0.19450 0.20450 0.22366 0.26879 0.27094 0.27195 0.27615 0.27797 0.28276 0.30280 0.31075 0.32949 0.32969 0.33007 0.33027 0.33156 0.33234 0.33507 0.33569 0.33645 0.33828 0.33886 0.33987 0.34076 0.34266 0.34405 0.34413 0.34647 0.34709 0.34933 0.35274 0.35452 0.35986 0.37873 0.38680 0.42086 0.44408 0.49900 0.54725 0.57365 0.58634 Angle between quadratic step and forces= 79.82 degrees. 1 2 0.00024647 0.00000003 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 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.03434 2.61038 2.54193 2.59995 2.97967 2.52909 2.74025 2.44039 3.04153 3.03715 2.06047 2.05586 2.06047 2.91025 2.91518 2.92497 2.06533 2.06662 2.07151 2.05702 2.07223 2.07007 2.07184 2.06146 2.06950 2.93212 2.90598 2.91896 2.06262 2.06701 2.07281 2.06680 2.07211 2.06298 2.07210 2.07080 2.06055 2.31625 2.12045 1.84627 1.84808 2.26616 2.16650 1.92631 2.25055 2.10629 1.88030 1.92343 2.07281 2.02067 2.18772 1.92304 1.87529 1.92155 1.91273 1.91804 1.91272 1.99481 1.97120 1.86094 1.86543 1.85965 1.90776 1.96005 1.95417 1.91384 1.88610 1.88236 1.86343 1.97095 1.91029 1.94673 1.87621 1.88369 1.87207 1.90927 1.96882 1.94637 1.87857 1.87472 1.88253 1.84668 2.04841 1.93070 1.88395 1.88779 1.86102 1.95163 1.95143 1.90100 1.89539 1.88562 1.87616 1.95064 1.90642 1.97592 1.87098 1.88706 1.86818 1.91504 1.94453 1.95544 1.87464 1.88384 1.88753 3.12493 0.05740 0.00615 -3.06139 3.14093 0.00968 -0.02031 3.13162 0.01046 3.08336 -0.86113 2.34448 2.36655 -0.71103 0.02727 -3.12368 1.06059 -3.13973 -1.05772 -2.06973 0.01313 2.09515 -0.02293 0.02728 2.16499 -2.02257 3.09818 -1.04729 1.04833 1.35646 -2.82419 -0.68409 -1.71632 0.38622 2.52631 -0.90009 1.22560 -2.99256 -3.09443 -0.96873 1.09629 1.15049 -3.00700 -0.94198 1.12785 -3.06599 -0.99714 -2.94686 -0.85752 1.21134 -0.94070 1.14864 -3.06569 3.10895 -1.08398 1.03769 0.97168 3.06194 -1.09957 -1.03818 1.05207 -3.10944 -0.97944 1.15022 -3.06213 3.09715 -1.05637 1.01446 1.08983 -3.06369 -0.99285 1.13200 -3.08376 -1.00401 -3.06831 -1.00088 1.07887 -1.04341 1.02401 3.10376 -3.13656 -1.06283 1.05445 1.13161 -3.07784 -0.96056 -0.89070 1.18303 -2.98288 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00005 -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 -0.00002 -0.00012 0.00014 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00008 -0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00002 -0.00006 -0.00011 -0.00001 0.00001 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00000 -0.00025 -0.00036 -0.00034 -0.00020 -0.00031 -0.00029 0.00022 0.00021 0.00022 0.00017 0.00016 0.00017 -0.00008 -0.00010 -0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 0.00007 0.00008 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00009 0.00009 0.00009 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00005 0.00006 0.00007 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00005 -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 -0.00002 -0.00012 0.00014 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00008 -0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00002 -0.00006 -0.00011 -0.00001 0.00001 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00000 -0.00025 -0.00036 -0.00034 -0.00020 -0.00031 -0.00029 0.00022 0.00021 0.00022 0.00017 0.00016 0.00017 -0.00008 -0.00010 -0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 0.00007 0.00008 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00009 0.00009 0.00009 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00005 0.00006 0.00007 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 2.03434 2.61038 2.54193 2.59995 2.97968 2.52908 2.74025 2.44038 3.04152 3.03713 2.06046 2.05585 2.06047 2.91025 2.91519 2.92495 2.06533 2.06662 2.07151 2.05702 2.07223 2.07007 2.07184 2.06145 2.06949 2.93212 2.90598 2.91895 2.06262 2.06700 2.07281 2.06680 2.07211 2.06298 2.07210 2.07080 2.06055 2.31626 2.12044 1.84627 1.84808 2.26621 2.16645 1.92630 2.25054 2.10629 1.88031 1.92343 2.07281 2.02068 2.18771 1.92304 1.87529 1.92155 1.91273 1.91804 1.91272 1.99479 1.97108 1.86108 1.86544 1.85966 1.90776 1.96004 1.95417 1.91384 1.88609 1.88236 1.86344 1.97094 1.91029 1.94674 1.87621 1.88369 1.87207 1.90927 1.96883 1.94636 1.87857 1.87472 1.88253 1.84665 2.04840 1.93073 1.88396 1.88778 1.86102 1.95164 1.95144 1.90100 1.89539 1.88561 1.87616 1.95063 1.90642 1.97593 1.87098 1.88706 1.86819 1.91505 1.94452 1.95544 1.87464 1.88384 1.88753 3.12493 0.05733 0.00614 -3.06146 3.14094 0.00967 -0.02030 3.13161 0.01046 3.08343 -0.86111 2.34446 2.36649 -0.71113 0.02726 -3.12366 1.06051 -3.13981 -1.05780 -2.06983 0.01303 2.09504 -0.02293 0.02703 2.16464 -2.02291 3.09798 -1.04760 1.04804 1.35668 -2.82398 -0.68387 -1.71615 0.38638 2.52649 -0.90018 1.22550 -2.99265 -3.09434 -0.96867 1.09637 1.15057 -3.00694 -0.94190 1.12792 -3.06591 -0.99706 -2.94690 -0.85755 1.21131 -0.94073 1.14862 -3.06572 3.10904 -1.08389 1.03778 0.97172 3.06197 -1.09954 -1.03816 1.05210 -3.10941 -0.97941 1.15026 -3.06208 3.09720 -1.05630 1.01453 1.08988 -3.06363 -0.99279 1.13206 -3.08371 -1.00395 -3.06828 -1.00086 1.07890 -1.04339 1.02403 3.10379 -3.13654 -1.06281 1.05447 1.13165 -3.07780 -0.96053 -0.89068 1.18305 -2.98286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000914 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.780384e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 25 25 25 26 26 26 27 27 27 28 28 28 2 3 4 6 7 5 8 6 12 25 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.0765 1.3814 1.3451 1.3758 1.5768 1.3383 1.4501 1.2914 1.6095 1.6072 1.0904 1.0879 1.0904 1.54 1.5426 1.5478 1.0929 1.0936 1.0962 1.0885 1.0966 1.0954 1.0964 1.0909 1.0951 1.5516 1.5378 1.5446 1.0915 1.0938 1.0969 1.0937 1.0965 1.0917 1.0965 1.0958 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 12 12 12 22 22 23 7 7 7 26 26 27 25 25 25 29 29 30 25 25 25 32 32 33 25 25 25 35 35 36 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 4 4 6 7 7 5 8 8 6 5 12 25 25 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 132.7114 121.4926 105.7837 105.8871 129.8413 124.1313 110.3692 128.9468 120.6814 107.7334 110.2047 118.7633 115.7761 125.3469 110.1823 107.4461 110.0965 109.5911 109.8955 109.5909 114.2944 112.9417 106.6238 106.8813 106.5504 109.3068 112.3026 111.9657 109.6547 108.0656 107.8512 106.7664 112.927 109.4517 111.5395 107.4987 107.9272 107.2616 109.393 112.805 111.5189 107.6344 107.4133 107.8611 105.807 117.3654 110.6209 107.9422 108.1623 106.6284 111.8202 111.8086 108.9194 108.5978 108.0379 107.4959 111.7635 109.2298 113.212 107.1994 108.1208 107.0389 109.724 111.4131 112.0387 107.4087 107.9363 108.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 25 25 25 3 3 3 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 13 13 13 14 14 14 7 7 7 27 27 27 28 28 28 7 7 7 26 26 26 28 28 28 7 7 7 26 26 26 27 27 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 6 7 6 7 5 8 5 8 5 5 12 25 12 25 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 26 27 28 26 27 28 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 179.0455 3.2889 0.3521 -175.4045 179.9622 0.5546 -1.1637 179.4287 0.5992 176.6635 -49.3391 134.329 135.5931 -40.7388 1.5623 -178.9734 60.7673 -179.8932 -60.6027 -118.587 0.7525 120.043 -1.3141 1.5629 124.045 -115.8849 177.5126 -60.0053 60.0648 77.7193 -161.8141 -39.1956 -98.338 22.1286 144.7471 -51.5715 70.2218 -171.4613 -177.2975 -55.5043 62.8127 65.9183 -172.2884 -53.9715 64.6209 -175.6684 -57.1317 -168.8428 -49.1321 69.4046 -53.8984 65.8122 -175.651 178.1296 -62.1077 59.4552 55.6734 175.4361 -63.0009 -59.4836 60.2791 -178.158 -56.118 65.903 -175.447 177.4536 -60.5255 58.1245 62.4427 -175.5363 -56.8863 64.8588 -176.6864 -57.5257 -175.8009 -57.346 61.8146 -59.7832 58.6716 177.8323 -179.7117 -60.8957 60.4154 64.8367 -176.3473 -55.0362 -51.0335 67.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.076528 0.000000 1.381356 2.254868 0.000000 1.345132 2.116886 2.174479 0.000000 2.203120 3.217599 2.188132 1.338337 0.000000 2.200359 3.265130 1.375836 2.124078 1.291397 0.000000 2.680523 3.150337 1.576775 3.724085 3.695402 2.610286 0.000000 2.522760 2.826826 3.600882 1.450076 2.423716 3.499212 5.116126 0.000000 2.869602 2.931217 4.044609 2.093458 3.129744 4.107123 5.485873 1.090352 0.000000 3.349164 3.835879 4.185635 2.057232 2.461790 3.721714 5.755178 1.087912 1.779860 0.000000 2.867340 2.922785 4.037049 2.092398 3.137135 4.101093 5.445743 1.090354 1.785189 1.779860 0.000000 3.411562 3.479269 2.742098 4.630908 4.861518 3.916379 1.609506 5.887086 5.985634 6.662327 6.234650 0.000000 3.119728 2.932687 3.002168 4.285766 4.796240 4.179358 2.646099 5.310397 5.142762 6.161619 5.728688 1.540040 0.000000 4.326389 4.106696 3.865957 5.646440 6.040411 5.137980 2.627910 6.801646 6.914985 7.675084 6.937691 1.542648 2.476141 0.000000 4.620049 4.854245 3.715128 5.675067 5.635734 4.563373 2.532133 6.986313 7.047370 7.641275 7.481393 1.547828 2.474982 2.520802 0.000000 2.900578 2.958824 2.785887 3.820118 4.215147 3.705807 2.859934 4.826918 4.596437 5.570383 5.429074 2.200846 1.092927 3.457871 2.781896 0.000000 2.751108 2.215259 3.071804 3.968628 4.751756 4.340641 2.998771 4.814071 4.617826 5.774029 5.073047 2.197194 1.093609 2.694046 3.453199 1.769680 0.000000 4.177759 3.882332 4.086132 5.312133 5.837933 5.224532 3.580876 6.248047 5.957693 7.111287 6.668382 2.170027 1.096197 2.721464 2.643132 1.769368 1.757632 0.000000 5.056577 4.959777 4.391567 6.332011 6.571623 5.547457 2.942347 7.562565 7.780072 8.379968 7.674770 2.207479 3.450034 1.088529 2.748791 4.344243 3.753187 3.673292 0.000000 5.033594 4.681086 4.708054 6.359036 6.837618 5.992721 3.570668 7.428100 7.397883 8.343696 7.588092 2.170005 2.606338 1.096579 2.796360 3.653335 2.856007 2.391207 1.762160 0.000000 4.020603 3.623731 3.829278 5.353026 5.918330 5.164491 2.865676 6.387123 6.538075 7.318422 6.364369 2.195582 2.806314 1.095433 3.489298 3.796064 2.580836 3.205337 1.766052 1.765036 0.000000 5.341264 5.412621 4.614725 6.438843 6.521575 5.530695 3.502011 7.663271 7.594977 8.374104 8.155985 2.173649 2.655582 2.743301 1.096369 3.072400 3.644387 2.350619 3.039930 2.568650 3.772698 0.000000 5.264411 5.570098 4.195335 6.297537 6.121852 4.933824 2.801600 7.675089 7.852603 8.284005 8.122892 2.212395 3.457605 2.798749 1.090877 3.809770 4.342544 3.651573 2.583202 3.197860 3.794545 1.765411 0.000000 4.553516 4.957920 3.591731 5.412557 5.209906 4.171733 2.761783 6.718975 6.756668 7.260282 7.351754 2.199685 2.748688 3.488845 1.095131 2.606407 3.790930 3.010225 3.782065 3.786602 4.354759 1.766342 1.766961 0.000000 3.918490 4.489063 2.696900 4.736257 4.395446 3.190922 1.607188 6.144761 6.705507 6.635096 6.389787 2.857727 4.175274 3.426101 3.297085 4.409057 4.539830 5.002878 3.205158 4.458206 3.682966 4.331949 2.994862 3.560028 0.000000 4.647587 5.419030 3.273708 5.198785 4.497551 3.225614 2.519745 6.634698 7.185896 6.932690 7.074716 3.645298 4.850132 4.548550 3.499046 4.799627 5.438185 5.616911 4.318939 5.453243 5.017814 4.568983 3.088060 3.359181 1.551610 0.000000 5.168922 5.531283 4.069890 6.133213 5.907783 4.718048 2.686991 7.508266 8.025908 8.075648 7.657934 3.286057 4.796614 3.239775 3.512295 5.285123 5.182560 5.401108 2.550270 4.189792 3.601695 4.351939 2.854833 4.102883 1.537777 2.498463 0.000000 3.968421 4.576371 2.995356 4.541392 4.179263 3.218729 2.591833 5.817554 6.577013 6.218185 5.878132 4.051413 5.170101 4.450687 4.769564 5.365449 5.264813 6.114239 4.267643 5.542347 4.354148 5.791747 4.532357 4.984245 1.544646 2.507502 2.471872 0.000000 4.258607 5.170252 2.918707 4.559833 3.671722 2.460998 2.721683 5.957834 6.530634 6.131879 6.494920 3.991597 4.926758 5.118783 3.944226 4.652706 5.475317 5.779295 5.082970 6.011229 5.507582 5.021027 3.786146 3.549936 2.204048 1.091490 3.469723 2.784334 0.000000 5.118740 5.819564 3.757753 5.761788 5.116711 3.840213 2.807137 7.205392 7.625518 7.543886 7.726026 3.473593 4.674475 4.431295 2.874259 4.617262 5.441326 5.271652 4.182627 5.181273 5.112698 3.865624 2.358211 2.658090 2.205663 1.093814 2.760929 3.479691 1.774626 0.000000 5.560822 6.343028 4.215099 6.028964 5.238155 4.028510 3.488039 7.433185 8.071050 7.656038 7.814991 4.623454 5.903557 5.343452 4.426271 5.893031 6.458955 6.651207 4.940718 6.269626 5.778037 5.455918 3.830606 4.340256 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contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 7.41D+01 2.13D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 8.55D+00 3.17D-01. 111 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.58D-01 4.68D-02. 111 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.49D-03 4.47D-03. 111 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.31D-05 3.46D-04. 111 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 8.38D-08 1.99D-05. 108 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 5.07D-10 1.60D-06. 28 vectors produced by pass 7 Test12= 2.43D-14 1.00D-09 XBig12= 2.70D-12 9.43D-08. 3 vectors produced by pass 8 Test12= 2.43D-14 1.00D-09 XBig12= 1.50D-14 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 805 with 114 vectors. Isotropic polarizability for W= 0.000000 185.59 Bohr**3. 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348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|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 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|8 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|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 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|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88458 0.18987 0.23484 0.21683 0.75790 0.46955 0.52315 0.48396 0.46120 0.33111 0.17799 0.16498 0.42993 0.08726 0.05967 0.05324 0.01635 0.01191 0.02709 0.01023 0.01045 0.27019 0.48071 0.03557 -0.08061 0.00629 0.00698 0.01275 1.10447 0.88458 0.18515 0.23505 0.21233 0.75666 0.46397 0.53427 0.49970 0.49518 0.37943 0.20749 0.14452 0.08599 0.10095 0.12003 0.14274 0.02034 0.01357 0.01940 0.01057 0.00885 1.09538 0.89596 0.28422 0.25418 0.25237 0.86772 0.64276 0.59077 0.58487 0.61392 0.50911 0.31425 0.28223 -0.31549 -0.08888 -0.08995 -0.10129 0.01189 0.00964 0.01622 0.00721 0.00721 1.09594 0.89539 0.23296 0.21632 0.28434 0.93346 0.53857 0.51620 0.63566 0.81037 0.39769 0.14950 0.30475 -0.43850 0.02506 0.06095 0.08582 0.00984 0.00809 0.02267 0.00833 0.01080 1.09580 0.89546 0.21364 0.27557 0.25939 0.91345 0.50297 0.61376 0.59078 0.78977 0.39869 0.32911 0.28215 0.06446 -0.05120 0.02290 -0.00104 0.01188 0.00620 0.01066 0.00962 0.00943 1.13295 0.85370 0.13115 0.19086 0.12219 0.66703 0.28247 0.40128 0.26613 0.29885 -0.00492 -0.00747 0.00228 -0.10615 0.09717 0.11132 -0.01381 0.01477 0.01512 0.02570 0.02355 0.02639 1.10433 0.88494 0.22512 0.18189 0.23291 0.73896 0.53573 0.45732 0.54975 0.48764 0.32152 0.14556 0.35158 0.06885 0.01779 -0.01671 0.00953 0.01247 0.00805 0.00582 0.01432 0.01802 0.27128 0.47693 0.03562 -0.00658 0.00918 0.00736 0.00532 0.26980 0.46709 0.02602 0.00163 0.00547 0.00315 0.01335 0.27120 0.47747 0.03435 -0.00580 0.01052 0.00371 0.00762 1.10441 0.88509 0.21385 0.19984 0.20841 0.72001 0.52028 0.49083 0.50985 0.53880 0.32883 0.28851 0.29905 -0.35512 0.06474 -0.01529 -0.07605 0.01451 0.01342 0.01139 0.01231 0.01561 1.10431 0.88492 0.21360 0.21055 0.21792 0.73548 0.50476 0.50250 0.51199 0.47933 0.33736 0.24447 0.34924 0.10698 -0.01535 -0.01446 -0.00222 0.00867 0.01009 0.00822 0.00891 0.01112 1.10430 0.88492 0.21646 0.22019 0.20545 0.73309 0.50957 0.51563 0.49457 0.49067 0.34302 0.33983 0.25400 0.14640 0.01335 -0.01673 -0.00743 0.01043 0.01356 0.00653 0.00799 0.00783 1.10432 0.88489 0.20827 0.21545 0.21738 0.73316 0.49711 0.50948 0.51179 0.50588 0.30960 0.30249 0.34729 0.15122 0.00634 -0.00209 0.02466 0.01144 0.01159 0.00276 0.01358 0.00716 0.27273 0.47466 0.05608 -0.01085 0.00502 0.00515 0.01192 0.27390 0.48572 0.08485 0.02804 0.00789 0.00826 0.00614 0.27237 0.47818 0.06641 -0.00258 0.01028 0.00442 0.00711 0.27394 0.47320 0.06953 0.02181 0.00560 0.01298 0.00480 0.27162 0.47923 0.06495 0.00202 0.00945 0.00540 0.00707 0.27205 0.48551 0.04858 -0.01419 0.00948 0.00718 0.00524 0.27120 0.47684 0.05928 -0.00303 0.00962 0.00484 0.00746 0.27371 0.47478 0.06800 0.00474 0.00545 0.01245 0.00499 0.27167 0.47863 0.04203 -0.01450 0.00522 0.00487 0.01175 1.10441 0.88511 0.20410 0.21812 0.19962 0.72004 0.50173 0.52465 0.49417 0.53594 0.29292 0.32397 0.28642 -0.38543 0.00181 0.03728 -0.17209 0.01389 0.01279 0.01457 0.01436 0.01165 1.10431 0.88488 0.21587 0.21392 0.21169 0.73258 0.50975 0.50638 0.50415 0.51170 0.32470 0.35137 0.28874 0.23525 0.00721 0.04581 -0.01229 0.01062 0.00488 0.01262 0.01002 0.00744 1.10431 0.88490 0.21694 0.21097 0.21454 0.73437 0.50816 0.50297 0.50723 0.48302 0.33833 0.31109 0.28627 0.08942 -0.02457 0.00023 -0.02217 0.01091 0.00839 0.00932 0.00922 0.00913 1.10431 0.88491 0.20534 0.21802 0.21824 0.73416 0.49421 0.51175 0.51216 0.49740 0.24727 0.34805 0.35064 0.17642 0.00003 0.00796 0.02799 0.00781 0.00875 0.00981 0.00808 0.01202 0.27067 0.45941 0.03358 -0.00650 0.00479 0.00895 0.00983 0.27280 0.47961 0.06411 0.00764 0.01225 0.00535 0.00480 0.27087 0.48016 0.06361 -0.00232 0.00668 0.01033 0.00493 0.27308 0.47986 0.06278 -0.00389 0.00633 0.00560 0.01015 0.27229 0.47745 0.06738 -0.00344 0.00660 0.01006 0.00513 0.27394 0.48173 0.07327 0.00566 0.01230 0.00538 0.00524 0.27202 0.48098 0.06782 -0.00508 0.00602 0.01078 0.00505 0.27218 0.48735 0.05424 -0.00963 0.00605 0.00658 0.00924 0.27249 0.46716 0.04935 -0.00060 0.00458 0.00769 0.01087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.706498 0.268116 -0.625252 0.355710 0.195788 -0.243463 0.469445 -0.355379 0.200895 0.213488 0.200918 0.006712 -0.418390 -0.493629 -0.573761 0.185284 0.105202 0.163824 0.138148 0.160273 0.186141 0.173787 0.155874 0.200339 0.159958 -0.681600 -0.392987 -0.585340 0.219276 0.153449 0.165721 0.166087 0.164521 0.142482 0.162403 0.174006 0.188453 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 25 26 27 28 C C N N N B C C C C C C C C C -0.438381 -0.625252 0.355710 0.195788 -0.243463 0.469445 0.259922 0.006712 0.035919 -0.009067 -0.043761 0.159958 -0.143154 0.080102 -0.060478 -0.00000 166.593 -8.585 208.076 16.851 -10.121 182.103 160.082 -8.224 188.472 8.140 0.220 180.975 -6.4936 -4.4013 -0.0008 -0.0006 0.0001 13.9565 22.7636 41.1115 49.4901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5621 41.0558 49.3286 84.1293 93.9133 127.7619 164.6166 188.0506 204.8782 219.0784 227.7156 244.9568 264.3404 270.6450 273.7201 299.9686 323.3841 338.6040 362.9188 366.6337 392.7346 395.6626 404.7468 411.1890 422.7471 514.5995 568.7182 658.9551 705.3195 711.5807 750.8700 797.3674 818.2674 858.1509 898.3468 944.7671 951.8385 954.9851 960.7597 963.4988 969.0672 979.1526 1021.9639 1031.9662 1043.6799 1054.2766 1060.3473 1077.8163 1100.8106 1153.1696 1182.3408 1198.9671 1205.8686 1215.8534 1232.0896 1266.3656 1285.4429 1305.8808 1321.2437 1388.1692 1394.8206 1396.7555 1401.5516 1407.1827 1428.8389 1436.7414 1452.4939 1480.5844 1482.7708 1484.8125 1488.1627 1489.2097 1491.0785 1496.4569 1498.0150 1506.0881 1509.8747 1515.5635 1521.6504 1523.9422 1529.1603 1532.7683 1570.5774 3021.2223 3023.6309 3024.7855 3025.2142 3029.1191 3031.8301 3072.9964 3082.5091 3084.8116 3089.9268 3093.9708 3095.2024 3099.6315 3122.5168 3127.8270 3138.3213 3143.7052 3144.9990 3153.8983 3164.1219 3185.2962 3300.2075 2.9123 1.4567 2.1189 3.6706 2.7276 3.3655 1.7403 2.0552 2.7958 2.1915 2.2234 1.5052 1.7489 1.4575 1.2296 2.0094 2.2048 2.4592 1.2234 1.4330 2.0758 2.4482 2.1259 2.3949 2.0332 2.4966 2.4383 4.5726 7.3886 4.8411 5.9592 3.3707 3.5955 1.4359 3.1966 2.2139 1.7766 1.7383 1.2393 1.6769 1.2276 1.7679 1.3976 1.3962 2.2702 1.5442 1.7336 2.5867 2.9375 1.3215 1.7901 2.2806 2.5132 2.6253 2.7181 3.7956 3.6674 3.3476 4.3393 5.5447 1.2048 1.2484 1.2142 1.2314 1.2142 1.2094 1.3696 1.0507 1.8965 1.0465 1.0460 1.0385 1.0469 1.0480 1.0477 1.0509 1.0506 1.0544 1.4462 1.1266 1.0791 1.0681 4.6165 1.0399 1.0413 1.0398 1.0416 1.0407 1.0409 1.0334 1.1011 1.1006 1.1003 1.0964 1.0974 1.0946 1.1020 1.1008 1.1007 1.0963 1.0971 1.1067 1.0939 1.1042 1.0998 0.0009 0.0014 0.0030 0.0153 0.0142 0.0324 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Gaussian 16 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:13,14,15,26,27,28,8,1,3,12,25,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,13.2,14.2/rA:37nC3HC3NN2N2BCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:3.1704,1.8576,.9936;3.2304,2.429,1.904;3.4544,.5393,.6943;2.7236,2.4046,-.1512;2.7429,1.5007,-1.138;3.1596,.3841,-.6406;3.9178,-.6341,1.6402;2.2752,3.7611,-.3991;3.0819,4.4666,-.198;1.9886,3.8236,-1.4467;1.4149,3.9921,.2297;5.1474,-.3779,2.6466;5.725,1.0486,2.5911;4.7869,-.6582,4.1201;6.2849,-1.3315,2.2078;5.9686,1.3581,1.5716;5.0364,1.7855,3.0139;6.6446,1.0975,3.1859;4.5501,-1.7041,4.3072;5.6364,-.3928,4.7608;3.9326,-.0554,4.4468;7.1617,-1.1702,2.8459;6.0083,-2.3838,2.2861;6.5924,-1.1411,1.1741;3.1567,-2.0354,1.4398;3.7779,-2.676,.1704;3.2507,-3.0605,2.5822;1.6525,-1.8045,1.1756;3.7038,-2.0153,-.6952;4.8293,-2.9379,.3204;3.2374,-3.6018,-.0616;2.7625,-2.6997,3.492;2.7382,-3.9826,2.2831;4.2778,-3.3324,2.833;1.1471,-2.769,1.0464;1.1723,-1.2931,2.0175;1.4811,-1.2125,.2762; NProcShared=64 Mem=60GB OldChk=MeQHBtBu_retry.chk Chk=MeQHBtBu_retry_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBtBu_retry_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu_retry_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.076528 0.000000 1.381356 2.254868 0.000000 1.345132 2.116886 2.174479 0.000000 2.203120 3.217599 2.188132 1.338337 0.000000 2.200359 3.265130 1.375836 2.124078 1.291397 0.000000 2.680523 3.150337 1.576775 3.724085 3.695402 2.610286 0.000000 2.522760 2.826826 3.600882 1.450076 2.423716 3.499212 5.116126 0.000000 2.869602 2.931217 4.044609 2.093458 3.129744 4.107123 5.485873 1.090352 0.000000 3.349164 3.835879 4.185635 2.057232 2.461790 3.721714 5.755178 1.087912 1.779860 0.000000 2.867340 2.922785 4.037049 2.092398 3.137135 4.101093 5.445743 1.090354 1.785189 1.779860 0.000000 3.411562 3.479269 2.742098 4.630908 4.861518 3.916379 1.609506 5.887086 5.985634 6.662327 6.234650 0.000000 3.119728 2.932687 3.002168 4.285766 4.796240 4.179358 2.646099 5.310397 5.142762 6.161619 5.728688 1.540040 0.000000 4.326389 4.106696 3.865957 5.646440 6.040411 5.137980 2.627910 6.801646 6.914985 7.675084 6.937691 1.542648 2.476141 0.000000 4.620049 4.854245 3.715128 5.675067 5.635734 4.563373 2.532133 6.986313 7.047370 7.641275 7.481393 1.547828 2.474982 2.520802 0.000000 2.900578 2.958824 2.785887 3.820118 4.215147 3.705807 2.859934 4.826918 4.596437 5.570383 5.429074 2.200846 1.092927 3.457871 2.781896 0.000000 2.751108 2.215259 3.071804 3.968628 4.751756 4.340641 2.998771 4.814071 4.617826 5.774029 5.073047 2.197194 1.093609 2.694046 3.453199 1.769680 0.000000 4.177759 3.882332 4.086132 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-0.16018 -0.05467 0.22091 0.01768 0.05960 0.02540 0.04415 0.05013 0.05899 0.13896 0.48623 -0.04642 2.02251 2.13512 -0.00073 -0.00070 0.00392 0.00033 -0.00195 0.00199 -0.00014 -0.00048 -0.00078 -0.00000 0.00283 -0.00065 0.00225 -0.00104 -0.00246 0.00151 -0.00124 0.00018 -0.00127 0.00170 -0.00326 -0.00160 -0.00133 0.00292 0.00079 -0.00046 0.00179 -0.00006 -0.00082 -0.00167 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 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 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 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 8 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 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 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 13 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 27 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 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|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 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|8 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|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 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|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88458 0.18987 0.23484 0.21683 0.75790 0.46955 0.52315 0.48396 0.46120 0.33111 0.17799 0.16498 0.42993 0.08726 0.05967 0.05324 0.01635 0.01191 0.02709 0.01023 0.01045 0.27019 0.48071 0.03557 -0.08061 0.00629 0.00698 0.01275 1.10447 0.88458 0.18515 0.23505 0.21233 0.75666 0.46397 0.53427 0.49970 0.49518 0.37943 0.20749 0.14452 0.08599 0.10095 0.12003 0.14274 0.02034 0.01357 0.01940 0.01057 0.00885 1.09538 0.89596 0.28422 0.25418 0.25237 0.86772 0.64276 0.59077 0.58487 0.61392 0.50911 0.31425 0.28223 -0.31549 -0.08888 -0.08995 -0.10129 0.01189 0.00964 0.01622 0.00721 0.00721 1.09594 0.89539 0.23296 0.21632 0.28434 0.93346 0.53857 0.51620 0.63566 0.81037 0.39769 0.14950 0.30475 -0.43850 0.02506 0.06095 0.08582 0.00984 0.00809 0.02267 0.00833 0.01080 1.09580 0.89546 0.21364 0.27557 0.25939 0.91345 0.50297 0.61376 0.59078 0.78977 0.39869 0.32911 0.28215 0.06446 -0.05120 0.02290 -0.00104 0.01188 0.00620 0.01066 0.00962 0.00943 1.13295 0.85370 0.13115 0.19086 0.12219 0.66703 0.28247 0.40128 0.26613 0.29885 -0.00492 -0.00747 0.00228 -0.10615 0.09717 0.11132 -0.01381 0.01477 0.01512 0.02570 0.02355 0.02639 1.10433 0.88494 0.22512 0.18189 0.23291 0.73896 0.53573 0.45732 0.54975 0.48764 0.32152 0.14556 0.35158 0.06885 0.01779 -0.01671 0.00953 0.01247 0.00805 0.00582 0.01432 0.01802 0.27128 0.47693 0.03562 -0.00658 0.00918 0.00736 0.00532 0.26980 0.46709 0.02602 0.00163 0.00547 0.00315 0.01335 0.27120 0.47747 0.03435 -0.00580 0.01052 0.00371 0.00762 1.10441 0.88509 0.21385 0.19984 0.20841 0.72001 0.52028 0.49083 0.50985 0.53880 0.32883 0.28851 0.29905 -0.35512 0.06474 -0.01529 -0.07605 0.01451 0.01342 0.01139 0.01231 0.01561 1.10431 0.88492 0.21360 0.21055 0.21792 0.73548 0.50476 0.50250 0.51199 0.47933 0.33736 0.24447 0.34924 0.10698 -0.01535 -0.01446 -0.00222 0.00867 0.01009 0.00822 0.00891 0.01112 1.10430 0.88492 0.21646 0.22019 0.20545 0.73309 0.50957 0.51563 0.49457 0.49067 0.34302 0.33983 0.25400 0.14640 0.01335 -0.01673 -0.00743 0.01043 0.01356 0.00653 0.00799 0.00783 1.10432 0.88489 0.20827 0.21545 0.21738 0.73316 0.49711 0.50948 0.51179 0.50588 0.30960 0.30249 0.34729 0.15122 0.00634 -0.00209 0.02466 0.01144 0.01159 0.00276 0.01358 0.00716 0.27273 0.47466 0.05608 -0.01085 0.00502 0.00515 0.01192 0.27390 0.48572 0.08485 0.02804 0.00789 0.00826 0.00614 0.27237 0.47818 0.06641 -0.00258 0.01028 0.00442 0.00711 0.27394 0.47320 0.06953 0.02181 0.00560 0.01298 0.00480 0.27162 0.47923 0.06495 0.00202 0.00945 0.00540 0.00707 0.27205 0.48551 0.04858 -0.01419 0.00948 0.00718 0.00524 0.27120 0.47684 0.05928 -0.00303 0.00962 0.00484 0.00746 0.27371 0.47478 0.06800 0.00474 0.00545 0.01245 0.00499 0.27167 0.47863 0.04203 -0.01450 0.00522 0.00487 0.01175 1.10441 0.88511 0.20410 0.21812 0.19962 0.72004 0.50173 0.52465 0.49417 0.53594 0.29292 0.32397 0.28642 -0.38543 0.00181 0.03728 -0.17209 0.01389 0.01279 0.01457 0.01436 0.01165 1.10431 0.88488 0.21587 0.21392 0.21169 0.73258 0.50975 0.50638 0.50415 0.51170 0.32470 0.35137 0.28874 0.23525 0.00721 0.04581 -0.01229 0.01062 0.00488 0.01262 0.01002 0.00744 1.10431 0.88490 0.21694 0.21097 0.21454 0.73437 0.50816 0.50297 0.50723 0.48302 0.33833 0.31109 0.28627 0.08942 -0.02457 0.00023 -0.02217 0.01091 0.00839 0.00932 0.00922 0.00913 1.10431 0.88491 0.20534 0.21802 0.21824 0.73416 0.49421 0.51175 0.51216 0.49740 0.24727 0.34805 0.35064 0.17642 0.00003 0.00796 0.02799 0.00781 0.00875 0.00981 0.00808 0.01202 0.27067 0.45941 0.03358 -0.00650 0.00479 0.00895 0.00983 0.27280 0.47961 0.06411 0.00764 0.01225 0.00535 0.00480 0.27087 0.48016 0.06361 -0.00232 0.00668 0.01033 0.00493 0.27308 0.47986 0.06278 -0.00389 0.00633 0.00560 0.01015 0.27229 0.47745 0.06738 -0.00344 0.00660 0.01006 0.00513 0.27394 0.48173 0.07327 0.00566 0.01230 0.00538 0.00524 0.27202 0.48098 0.06782 -0.00508 0.00602 0.01078 0.00505 0.27218 0.48735 0.05424 -0.00963 0.00605 0.00658 0.00924 0.27249 0.46716 0.04935 -0.00060 0.00458 0.00769 0.01087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C N N N B C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.706498 0.268116 -0.625252 0.355710 0.195788 -0.243463 0.469445 -0.355380 0.200895 0.213488 0.200918 0.006712 -0.418390 -0.493629 -0.573761 0.185284 0.105202 0.163824 0.138148 0.160273 0.186141 0.173787 0.155874 0.200339 0.159958 -0.681600 -0.392987 -0.585340 0.219276 0.153449 0.165721 0.166087 0.164521 0.142482 0.162403 0.174006 0.188453 -0.00000 alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.375560 -0.369272 -0.360297 -0.353433 -0.331830 0.026383 0.036438 0.045620 0.048272 0.054255 1.651527 1.534510 1.483229 1.927396 1.426460 0.983377 0.218094 0.171488 0.518575 0.305667 6.186285915922D+02 -0.2806 4.1172 2.9740 5.0867 -97.0958 -78.8497 -98.0953 8.6635 9.1707 2.8185 -5.7489 12.4972 -6.7484 8.6635 9.1707 2.8185 -1073.4023 121.5763 -365.9452 -319.3816 32.9785 -94.7528 -364.6117 21.8090 -124.4900 6.5806 -9166.3912 -2170.7432 -2406.1031 323.3015 -1624.1809 490.0860 415.2464 -1719.5964 442.0597 -1853.7624 -1942.6975 -801.1897 147.4264 -574.7233 113.9688 GINC-IRENE3298 ZOUBRITL 2021-04-18T00:00:00.000 0 MeQHBtBu_retry_NBO 0 1 Version=ES64L-G16RevC.01 HF=-621.4780328 RMSD=1.521e-09 Dipole=-0.1103972,1.6198149,1.1700494 Quadrupole=-4.2741573,9.2913969,-5.0172396,6.4411043,6.8181935,2.0955005 PG=C01 [X(C11H22B1N3)] 0 3.1703985985 1.8575842672 0.9935709336 0 3.2304233056 2.4289997836 1.9039520766 0 3.4544116525 0.5392793931 0.6943177515 0 2.7235527533 2.4045637588 -0.1512095582 0 2.74287118 1.5006668028 -1.1379936504 0 3.1595561591 0.3841340421 -0.6405665084 0 3.9178200623 -0.6340925058 1.6401881499 0 2.2751758628 3.7611199313 -0.3990689545 0 3.0818526552 4.4666016731 -0.1979840502 0 1.9885887293 3.8236333311 -1.4466910198 0 1.4148663424 3.9921282036 0.229719659 0 5.1474458937 -0.3779175055 2.6466199395 0 5.7250243663 1.0486335886 2.591127445 0 4.7868924011 -0.6582273001 4.1201161518 0 6.284917115 -1.331512812 2.2077741554 0 5.9685680839 1.3581308646 1.5716238467 0 5.0363514982 1.785515987 3.0138732035 0 6.6445606043 1.0975084191 3.1858641658 0 4.550092457 -1.7040933436 4.3071596196 0 5.6363566515 -0.3928078529 4.7607782567 0 3.932554623 -0.0554308117 4.4467930652 0 7.1617438528 -1.170163515 2.8458696569 0 6.0083089635 -2.3838242026 2.2861443863 0 6.5923507983 -1.141110202 1.1740706444 0 3.1567357599 -2.0353928752 1.4397853558 0 3.7779351205 -2.6760051509 0.1704469538 0 3.2506773256 -3.0605069983 2.5821838559 0 1.6524545983 -1.8045273584 1.175644843 0 3.7038088258 -2.0153063706 -0.6951934977 0 4.8293001169 -2.9378713268 0.3204060482 0 3.2373653415 -3.6017978177 -0.0616110615 0 2.7624972773 -2.6997031203 3.4919575734 0 2.7381680534 -3.9825698398 2.2830648037 0 4.2777997721 -3.3323580559 2.8329641494 0 1.1471378677 -2.7690366322 1.0463727406 0 1.1723146732 -1.2930855025 2.0175000643 0 1.4811310883 -1.2124593862 0.2761641552