Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 144.92469999999997 0 1 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3266,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.0301;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;6.1902,-.6268,-1.2531;5.7341,-.0748,-2.072;7.2753,-.5346,-1.296;5.9002,-1.6759,-1.3048;6.3202,-.6819,1.2135;6.0396,-1.7335,1.2547;7.4038,-.5902,1.142;5.958,-.1657,2.1006;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9676,.978,.0447;4.1591,3.9417,.6819;3.1801,4.3003,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2029; g09 Output=Benzo_Me_Me-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_Me-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_Me-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 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 0 144.92469999999997 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27251 0.49529 0.02897 -0.04255 0.01432 0.00432 0.00568 1.10443 0.88468 0.23235 0.23931 0.16541 0.75654 0.52300 0.53446 0.42557 0.45221 0.24374 0.15119 0.36428 0.16804 0.06548 -0.06327 0.01942 0.00383 0.00373 0.01143 0.02338 0.01666 1.10443 0.88470 0.23669 0.23266 0.16632 0.75626 0.52997 0.52544 0.42592 0.46082 0.19076 0.24422 0.36887 -0.19135 0.03678 0.12487 0.04104 0.00376 0.00824 0.00501 0.01875 0.02336 1.10438 0.88474 0.23383 0.23427 0.17186 0.75268 0.52514 0.52663 0.43980 0.45123 0.19186 0.23262 0.37151 0.22026 -0.00253 0.06648 0.02117 0.00376 0.00891 0.00617 0.01789 0.02175 1.10460 0.88461 0.23707 0.23981 0.14457 0.76620 0.53840 0.54605 0.37888 0.45776 0.21958 0.18768 0.30851 -0.12051 -0.06417 -0.02847 -0.06457 0.00388 0.00897 0.00998 0.02050 0.01519 0.27325 0.48639 0.05177 -0.03523 0.00576 0.01317 0.00554 1.10436 0.88468 0.23912 0.22954 0.17414 0.75185 0.53240 0.51589 0.44301 0.43719 0.18816 0.20359 0.37829 0.00796 -0.00975 0.01346 0.03091 0.00403 0.01108 0.00571 0.01548 0.02142 0.27234 0.49352 0.02561 -0.04371 0.00768 0.01090 0.00617 1.10447 0.88463 0.17903 0.25318 0.19765 0.75200 0.44398 0.55055 0.49289 0.42811 0.06942 0.20401 0.40551 0.04276 0.15328 -0.22360 -0.01959 0.00603 0.00757 0.01278 0.03634 0.02440 0.27206 0.49122 0.04833 -0.03002 0.00613 0.01292 0.00620 1.13191 0.85519 0.14861 0.16541 0.17232 0.58499 0.34510 0.38175 0.39621 0.23856 0.17262 0.12779 0.14024 0.18752 0.03267 0.07769 0.02899 0.03122 0.01677 0.02287 0.01945 0.02556 1.10438 0.88482 0.22603 0.22303 0.18809 0.74163 0.53408 0.52929 0.46508 0.51349 0.31770 0.30886 0.18901 0.11154 0.02785 -0.00938 -0.03405 0.01546 0.00978 0.01272 0.01401 0.00500 0.27028 0.46711 0.01999 0.02068 0.00617 0.00701 0.00910 0.27130 0.47440 0.02660 -0.00208 0.01356 0.00474 0.00338 0.27165 0.47165 0.02366 0.00345 0.00528 0.01289 0.00344 1.10437 0.88484 0.22177 0.22136 0.19446 0.74012 0.52617 0.52592 0.47680 0.51902 0.30901 0.30297 0.21057 0.09282 0.02752 -0.01274 -0.02857 0.01422 0.01023 0.01264 0.01452 0.00536 0.27180 0.47140 0.02940 0.00768 0.00517 0.01297 0.00369 0.27117 0.47499 0.02217 -0.00027 0.01353 0.00467 0.00347 0.27021 0.46962 0.00460 -0.00186 0.00534 0.00629 0.01005 1.09540 0.89599 0.25839 0.28090 0.24736 0.85869 0.60802 0.63996 0.58918 0.66701 0.37741 0.43248 0.36553 -0.40660 -0.02572 -0.01979 -0.04741 0.00931 0.00907 0.00579 0.00881 0.00502 0.26017 0.57884 0.28540 -0.08560 0.00553 0.00321 0.00288 0.24442 0.37863 0.07417 -0.00751 0.00752 0.03755 0.00539 1.10432 0.88494 0.20774 0.22002 0.21223 0.72975 0.49080 0.51862 0.50055 0.51016 0.35120 0.37890 0.35121 0.07600 0.00938 -0.01085 -0.00924 0.01340 0.00268 0.00273 0.00506 0.01057 0.27025 0.49162 0.10052 -0.00627 0.01076 0.00676 0.00622 0.27090 0.48916 0.09496 -0.00938 0.00533 0.00629 0.01187 0.27049 0.48897 0.08690 -0.00684 0.00810 0.01000 0.00548 1.10434 0.88490 0.20648 0.20574 0.22576 0.73268 0.48770 0.48506 0.53201 0.49700 0.34756 0.34191 0.38095 0.10678 0.02889 0.00160 -0.02807 0.00459 0.00773 0.00857 0.00505 0.00880 0.27041 0.48755 0.08992 0.01137 0.00746 0.00958 0.00648 0.27171 0.49610 0.13027 0.00336 0.00608 0.00910 0.00869 0.26994 0.48824 0.08163 -0.00934 0.01078 0.00543 0.00725 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.221468 -0.325886 -0.197530 -0.484386 0.205490 0.199338 -0.182485 0.227494 -0.005391 0.193165 -0.303438 -0.378404 0.199649 0.208102 0.207984 -0.373368 0.197893 0.210265 0.235750 0.145205 -0.050442 0.259821 -0.560175 0.120146 0.130883 0.136899 -0.576012 0.117232 0.074675 0.146058 0.00000 alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.352100 -0.342139 -0.335881 -0.327613 -0.305623 0.031735 0.046742 0.047281 0.052157 0.052682 1.094205 1.346335 1.166187 1.071359 1.196684 0.161777 0.757352 0.588178 0.151483 0.162658 4.691952105901D+02 3.5536 -8.7441 0.6861 9.4636 -34.1652 -97.2404 -80.4846 -43.3345 3.6412 0.8514 36.4648 -26.6103 -9.8545 -43.3345 3.6412 0.8514 -609.4216 -305.2825 23.0228 -420.3643 -289.9185 25.5431 -325.5273 -87.5513 6.3988 7.3804 -6646.8728 -2240.3873 -483.1123 -2024.2787 227.9234 -1294.2858 61.9185 160.3924 109.4388 -2337.1757 -1597.2979 -455.9973 70.0513 54.4647 -376.6540 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_Me-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-471.4563637 RMSD=3.964e-09 Dipole=1.3981107,-3.4402054,0.2699209 Quadrupole=27.110713,-19.7841366,-7.3265765,-32.2181377,2.7071431,0.632991 PG=C01 [X(C10H18B1N1)] 0 0.444076 0.408702 0.233001 0 1.522982 0.300713 0.193399 0 2.326654 1.426778 0.077702 0 2.090215 -0.970883 0.260873 0 3.727711 1.350682 0.019629 0 1.857839 2.404689 0.030048 0 3.469857 -1.099203 0.21134 0 1.465137 -1.851459 0.351639 0 4.23396 0.054645 0.092354 0 3.929177 -2.081291 0.262328 0 4.681843 2.666688 -0.184679 0 6.190253 -0.626825 -1.25308 0 5.734061 -0.074803 -2.072021 0 7.275273 -0.534634 -1.295963 0 5.900229 -1.675939 -1.304837 0 6.320233 -0.681877 1.213524 0 6.039616 -1.733516 1.254682 0 7.403837 -0.590188 1.141955 0 5.958038 -0.1657 2.100647 0 5.706642 -0.046146 0.023116 0 5.846464 2.393596 0.240443 0 5.96757 0.978012 0.044732 0 4.159132 3.941715 0.681864 0 3.180066 4.30035 0.332991 0 4.054717 3.724172 1.752831 0 4.84736 4.791468 0.590905 0 4.800757 3.004803 -1.782593 0 5.452523 3.869567 -1.961825 0 5.196066 2.178444 -2.390607 0 3.816229 3.253632 -2.202846 Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3267,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.03;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;6.1903,-.6268,-1.2531;5.7341,-.0748,-2.072;7.2753,-.5346,-1.296;5.9002,-1.6759,-1.3048;6.3202,-.6819,1.2135;6.0396,-1.7335,1.2547;7.4038,-.5902,1.142;5.958,-.1657,2.1006;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9676,.978,.0447;4.1591,3.9417,.6819;3.1801,4.3003,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2028; NProcShared=3 Mem=12GB OldChk=Benzo_Me_Me-H2_ESP.chk Chk=Benzo_Me_Me-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_Me-H2 NBO Structure from the checkpoint file: "Benzo_Me_Me-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.444076,0.408702,0.233001 C,0,1.522982,0.300713,0.193399 C,0,2.326654,1.426778,0.077702 C,0,2.090215,-0.970883,0.260873 C,0,3.727711,1.350682,0.019629 H,0,1.857839,2.404689,0.030048 C,0,3.469857,-1.099203,0.21134 H,0,1.465137,-1.851459,0.351639 C,0,4.23396,0.054645,0.092354 H,0,3.929177,-2.081291,0.262328 B,0,4.681843,2.666688,-0.184679 C,0,6.190253,-0.626825,-1.25308 H,0,5.734061,-0.074803,-2.072021 H,0,7.275273,-0.534634,-1.295963 H,0,5.900229,-1.675939,-1.304837 C,0,6.320233,-0.681877,1.213524 H,0,6.039616,-1.733516,1.254682 H,0,7.403837,-0.590188,1.141955 H,0,5.958038,-0.1657,2.100647 N,0,5.706642,-0.046146,0.023116 H,0,5.846464,2.393596,0.240443 H,0,5.96757,0.978012,0.044732 C,0,4.159132,3.941715,0.681864 H,0,3.180066,4.30035,0.332991 H,0,4.054717,3.724172,1.752831 H,0,4.84736,4.791468,0.590905 C,0,4.800757,3.004803,-1.782593 H,0,5.452523,3.869567,-1.961825 H,0,5.196066,2.178444,-2.390607 H,0,3.816229,3.253632,-2.202846 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.085020 0.000000 2.145856 1.388271 0.000000 2.147977 1.394009 2.416244 0.000000 3.422735 2.448155 1.404323 2.851185 0.000000 2.454359 2.136710 1.085527 3.391425 2.146500 0.000000 3.380769 2.398001 2.775852 1.386482 2.470866 3.861182 0.000000 2.482935 2.158757 3.400602 1.083686 3.934867 4.286307 2.145804 0.000000 3.808984 2.723997 2.349634 2.382383 1.393301 3.342535 1.389020 3.371475 0.000000 4.283323 3.386513 3.861180 2.148206 3.446437 4.946556 1.085390 2.476347 2.164257 0.000000 4.819920 3.964743 2.674535 4.488538 1.638286 2.844249 3.975887 5.572117 2.664604 4.828004 0.000000 6.024890 4.973535 4.573365 4.384147 3.405060 5.441168 3.125415 5.138246 2.470157 3.086162 3.776772 0.000000 5.790582 4.796491 4.299590 4.418480 3.229930 5.058821 3.374871 5.220570 2.636585 3.568303 3.490701 1.087890 0.000000 7.063488 6.000405 5.497538 5.431287 4.227339 6.304484 4.131815 6.181125 3.394740 4.002097 4.267235 1.089774 1.785790 0.000000 6.039891 5.031119 4.930386 4.179086 3.954046 5.896979 2.922007 4.737590 2.779121 2.550561 4.647325 1.089694 1.783205 1.787009 0.000000 6.056402 5.001975 4.656736 4.345586 3.503977 5.553419 3.050111 5.067813 2.480327 2.929212 3.981480 2.470640 3.392188 2.689109 2.739837 0.000000 6.078075 5.066004 5.015858 4.143312 4.047535 6.009303 2.845097 4.664253 2.794444 2.357895 4.824635 2.745237 3.729832 3.077329 2.563958 1.089213 0.000000 7.089588 6.023115 5.565840 5.399612 4.305867 6.400291 4.074474 6.122382 3.400822 3.882061 4.447072 2.685204 3.658335 2.441938 3.070258 1.089829 1.783537 0.000000 5.849942 4.850243 4.451432 4.358112 3.406524 5.263641 3.260668 5.107541 2.655981 3.341434 3.856658 3.393235 4.179663 3.661718 3.725786 1.088398 1.783356 1.785949 0.000000 5.286354 4.201466 3.687384 3.740349 2.422253 4.562886 2.479428 4.621412 1.477750 2.712641 2.907380 1.483153 2.095512 2.106939 2.111199 1.482471 2.115383 2.104342 2.096098 0.000000 5.755489 4.803631 3.653804 5.042771 2.371823 3.994186 4.224778 6.101548 2.844783 4.868376 1.269508 3.386996 3.384246 3.602301 4.353378 3.260349 4.254297 3.484408 3.165881 2.453390 0.000000 5.555947 4.498355 3.668617 4.344973 2.270789 4.350346 3.252868 5.326537 1.964759 3.682625 2.134795 2.075911 2.375624 2.407415 2.978142 2.060504 2.970110 2.392909 2.352648 1.057095 1.434171 0.000000 5.146387 4.521590 3.169842 5.347081 2.708899 2.843108 5.109535 6.397462 3.932230 6.041977 1.627826 5.361065 5.118271 5.801710 6.207772 5.131337 6.006046 5.592668 4.703176 4.328022 2.332084 3.529861 0.000000 4.758210 4.331571 3.008471 5.383203 3.016397 2.331006 5.408692 6.386398 4.381165 6.425846 2.278633 5.987813 5.607935 6.542269 6.767407 5.954710 6.740481 6.512452 5.548634 5.037027 3.279322 4.346401 1.099501 0.000000 5.132149 4.534488 3.327203 5.303654 2.957089 3.087926 5.097372 6.305309 4.031717 5.995061 2.294669 5.703261 5.646406 6.148541 6.474291 4.983641 5.828751 5.495769 4.344504 4.464982 2.695943 3.757393 1.097815 1.764353 0.000000 6.222993 5.601462 4.235384 6.396519 3.663192 3.866330 6.061484 7.458228 4.802323 6.941602 2.267954 5.878906 5.617651 6.149991 6.821270 5.702150 6.666145 5.983431 5.299664 4.946035 2.621225 4.011935 1.097275 1.757153 1.765637 0.000000 5.457383 4.686198 3.474485 5.227702 2.671245 3.508072 4.752886 6.266146 3.541203 5.550649 1.637618 3.924259 3.230913 4.345993 4.831815 4.987698 5.762940 5.315352 5.144992 3.659167 2.357913 2.967903 2.713491 2.963238 3.684195 2.971168 0.000000 6.471429 5.729136 4.460711 6.298846 3.639494 4.362932 5.774278 7.347210 4.500908 6.533005 2.280156 4.611302 3.955940 4.812772 5.602206 5.617064 6.487306 5.773257 5.748270 4.397428 2.680236 3.557054 2.944004 3.258192 3.971608 2.780747 1.097606 0.000000 5.709353 4.867700 3.858896 5.157026 2.941172 4.129711 4.526908 6.138393 3.406063 5.175753 2.317094 3.186206 2.338388 3.589170 4.065835 4.736554 5.413237 5.001857 5.123180 3.321979 2.718774 2.822611 3.691129 3.998090 4.567278 3.979812 1.099463 1.763383 0.000000 5.039682 4.440800 3.279806 5.186093 2.927191 3.088982 4.989533 6.173733 3.959288 5.878031 2.273057 4.647149 3.843654 5.209451 5.426799 5.781855 6.462940 6.231659 5.899087 4.406484 3.291075 3.854649 2.985397 2.816166 3.990697 3.351599 1.099010 1.764915 1.759328 0.000000 0.9937377 0.8701153 0.5754391 2 -471.456363673 PT787.200S 2021-05-25T21:17:49.000 -10.29083 -10.28761 -10.27948 -10.26683 -10.21347 -10.20775 -6.75854 -1.12557 -0.95998 -0.86360 -0.86180 -0.85150 -0.79369 -0.76089 -0.72505 -0.71753 -0.69436 -0.64491 -0.63346 -0.60096 -0.58227 -0.54600 -0.53896 -0.53138 -0.52297 -0.50582 -0.50373 -0.49029 -0.47881 -0.46374 -0.45405 -0.44264 -0.43196 -0.42341 -0.41867 -0.35210 -0.34214 -0.33588 -0.32761 -0.30562 0.03174 0.04674 0.04728 0.05216 0.05268 0.05836 0.06449 0.06887 0.07455 0.07562 0.08643 0.08933 0.09074 0.10113 0.10231 0.10681 0.11462 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1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27251 0.49529 0.02897 -0.04255 0.01432 0.00432 0.00568 1.10443 0.88468 0.23235 0.23931 0.16541 0.75654 0.52300 0.53446 0.42557 0.45221 0.24374 0.15119 0.36428 0.16804 0.06548 -0.06327 0.01942 0.00383 0.00373 0.01143 0.02338 0.01666 1.10443 0.88470 0.23669 0.23266 0.16632 0.75626 0.52997 0.52544 0.42592 0.46082 0.19076 0.24422 0.36887 -0.19135 0.03678 0.12487 0.04104 0.00376 0.00824 0.00501 0.01875 0.02336 1.10438 0.88474 0.23383 0.23427 0.17186 0.75268 0.52514 0.52663 0.43980 0.45123 0.19186 0.23262 0.37151 0.22026 -0.00253 0.06648 0.02117 0.00376 0.00891 0.00617 0.01789 0.02175 1.10460 0.88461 0.23707 0.23981 0.14457 0.76620 0.53840 0.54605 0.37888 0.45776 0.21958 0.18768 0.30851 -0.12051 -0.06417 -0.02847 -0.06457 0.00388 0.00897 0.00998 0.02050 0.01519 0.27325 0.48639 0.05177 -0.03523 0.00576 0.01317 0.00554 1.10436 0.88468 0.23912 0.22954 0.17414 0.75185 0.53240 0.51589 0.44301 0.43719 0.18816 0.20359 0.37829 0.00796 -0.00975 0.01346 0.03091 0.00403 0.01108 0.00571 0.01548 0.02142 0.27234 0.49352 0.02561 -0.04371 0.00768 0.01090 0.00617 1.10447 0.88463 0.17903 0.25318 0.19765 0.75200 0.44398 0.55055 0.49289 0.42811 0.06942 0.20401 0.40551 0.04276 0.15328 -0.22360 -0.01959 0.00603 0.00757 0.01278 0.03634 0.02440 0.27206 0.49122 0.04833 -0.03002 0.00613 0.01292 0.00620 1.13191 0.85519 0.14861 0.16541 0.17232 0.58499 0.34510 0.38175 0.39621 0.23856 0.17261 0.12779 0.14024 0.18752 0.03267 0.07769 0.02899 0.03122 0.01677 0.02287 0.01945 0.02556 1.10438 0.88482 0.22603 0.22303 0.18809 0.74163 0.53408 0.52929 0.46508 0.51349 0.31770 0.30886 0.18901 0.11154 0.02785 -0.00938 -0.03405 0.01546 0.00978 0.01272 0.01401 0.00500 0.27028 0.46711 0.01999 0.02068 0.00617 0.00701 0.00910 0.27130 0.47440 0.02660 -0.00208 0.01356 0.00474 0.00338 0.27165 0.47165 0.02366 0.00345 0.00528 0.01289 0.00344 1.10437 0.88484 0.22177 0.22136 0.19446 0.74012 0.52617 0.52592 0.47680 0.51902 0.30901 0.30297 0.21057 0.09282 0.02752 -0.01274 -0.02857 0.01422 0.01023 0.01264 0.01452 0.00536 0.27180 0.47140 0.02940 0.00768 0.00517 0.01297 0.00369 0.27117 0.47499 0.02217 -0.00027 0.01353 0.00467 0.00347 0.27021 0.46962 0.00460 -0.00186 0.00534 0.00629 0.01005 1.09540 0.89599 0.25839 0.28090 0.24736 0.85869 0.60802 0.63996 0.58918 0.66701 0.37741 0.43248 0.36553 -0.40660 -0.02572 -0.01979 -0.04741 0.00931 0.00907 0.00579 0.00881 0.00502 0.26017 0.57884 0.28540 -0.08560 0.00553 0.00321 0.00288 0.24442 0.37863 0.07417 -0.00751 0.00752 0.03755 0.00539 1.10432 0.88494 0.20774 0.22002 0.21223 0.72975 0.49080 0.51862 0.50055 0.51016 0.35120 0.37890 0.35121 0.07600 0.00938 -0.01085 -0.00924 0.01340 0.00268 0.00273 0.00506 0.01057 0.27025 0.49162 0.10052 -0.00627 0.01076 0.00676 0.00622 0.27090 0.48916 0.09496 -0.00938 0.00533 0.00629 0.01187 0.27049 0.48897 0.08690 -0.00684 0.00810 0.01000 0.00548 1.10434 0.88490 0.20648 0.20574 0.22576 0.73268 0.48770 0.48506 0.53201 0.49700 0.34756 0.34191 0.38095 0.10678 0.02889 0.00160 -0.02807 0.00459 0.00773 0.00857 0.00505 0.00880 0.27041 0.48755 0.08992 0.01137 0.00746 0.00958 0.00648 0.27171 0.49610 0.13027 0.00336 0.00608 0.00910 0.00869 0.26994 0.48824 0.08163 -0.00934 0.01078 0.00543 0.00725 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.221468 -0.325886 -0.197530 -0.484386 0.205490 0.199338 -0.182485 0.227494 -0.005391 0.193165 -0.303438 -0.378404 0.199649 0.208102 0.207984 -0.373368 0.197893 0.210265 0.235750 0.145205 -0.050443 0.259821 -0.560174 0.120146 0.130883 0.136899 -0.576012 0.117232 0.074675 0.146058 0.00000 alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.352100 -0.342139 -0.335881 -0.327613 -0.305623 0.031735 0.046742 0.047281 0.052157 0.052682 1.094205 1.346335 1.166187 1.071359 1.196684 0.161777 0.757352 0.588178 0.151483 0.162658 4.691952104518D+02 3.5536 -8.7441 0.6861 9.4636 -34.1652 -97.2404 -80.4846 -43.3345 3.6412 0.8514 36.4648 -26.6103 -9.8545 -43.3345 3.6412 0.8514 -609.4216 -305.2825 23.0228 -420.3643 -289.9185 25.5431 -325.5273 -87.5513 6.3988 7.3804 -6646.8729 -2240.3874 -483.1123 -2024.2788 227.9234 -1294.2858 61.9185 160.3924 109.4388 -2337.1757 -1597.2979 -455.9973 70.0513 54.4647 -376.6540 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_Me-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-471.4563637 RMSD=1.434e-09 Dipole=1.3981106,-3.4402055,0.2699209 Quadrupole=27.1107124,-19.7841367,-7.3265758,-32.218139,2.7071433,0.6329912 PG=C01 [X(C10H18B1N1)] 0 0.444076 0.408702 0.233001 0 1.522982 0.300713 0.193399 0 2.326654 1.426778 0.077702 0 2.090215 -0.970883 0.260873 0 3.727711 1.350682 0.019629 0 1.857839 2.404689 0.030048 0 3.469857 -1.099203 0.21134 0 1.465137 -1.851459 0.351639 0 4.23396 0.054645 0.092354 0 3.929177 -2.081291 0.262328 0 4.681843 2.666688 -0.184679 0 6.190253 -0.626825 -1.25308 0 5.734061 -0.074803 -2.072021 0 7.275273 -0.534634 -1.295963 0 5.900229 -1.675939 -1.304837 0 6.320233 -0.681877 1.213524 0 6.039616 -1.733516 1.254682 0 7.403837 -0.590188 1.141955 0 5.958038 -0.1657 2.100647 0 5.706642 -0.046146 0.023116 0 5.846464 2.393596 0.240443 0 5.96757 0.978012 0.044732 0 4.159132 3.941715 0.681864 0 3.180066 4.30035 0.332991 0 4.054717 3.724172 1.752831 0 4.84736 4.791468 0.590905 0 4.800757 3.004803 -1.782593 0 5.452523 3.869567 -1.961825 0 5.196066 2.178444 -2.390607 0 3.816229 3.253632 -2.202846 Gaussian 16 GINC-IRENE3270 ZOUBRITL Me_Me-H2 DZ ES64L-G16RevC.01 23-Mar-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) 144.92469999999997 0 1 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.4139,.387,.6254;1.4802,.2988,.4458;2.2571,1.4422,.3187;2.0586,-.9649,.3431;3.6357,1.3867,.0764;1.7903,2.4191,.4032;3.4258,-1.0699,.1303;1.4541,-1.8593,.4367;4.1625,.0995,.009;3.8942,-2.0467,.0631;4.617,2.687,-.0935;6.0431,-.6501,-1.4451;5.5569,-.1396,-2.2735;7.1247,-.5643,-1.5451;5.7507,-1.6986,-1.4115;6.319,-.5334,1.0144;6.0173,-1.5691,1.1614;7.396,-.4733,.8609;6.0252,.0688,1.8727;5.6302,.0151,-.1829;5.5832,2.4012,.6298;5.9013,1.0144,-.2371;3.9696,4.0406,.5929;3.1532,4.3881,-.0052;3.6177,3.8084,1.5764;4.7179,4.803,.6526;5.2915,2.7898,-1.5958;5.2058,3.7932,-1.9573;6.3247,2.5168,-1.5423;4.7812,2.1259,-2.262; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me-H2.log NProcShared=64 Mem=60GB Chk=Me_Me-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0849 1.3882 1.3935 1.4009 1.086 1.3876 1.0836 1.3925 1.6378 1.3874 1.0854 1.4826 1.2403 1.65 1.65 1.0878 1.0896 1.089 1.4853 1.0887 1.0896 1.0888 1.4862 1.0368 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8815 119.5976 120.5208 122.2761 119.5592 118.1641 119.2675 120.7006 120.0294 114.6621 125.1819 120.1447 118.2175 120.1836 121.5989 125.0302 115.6822 119.2774 102.9067 111.9021 112.8812 104.602 103.1123 119.2122 109.6809 110.8147 108.2222 110.192 108.5836 109.2927 110.2124 110.1844 109.3564 110.3134 108.9142 107.8095 114.2476 112.0531 102.1675 112.9833 108.3371 106.0595 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 -179.5118 0.1776 0.4167 -179.8938 -179.1821 0.2472 0.8892 -179.6816 -1.5765 179.6537 178.7299 -0.0399 -0.9011 179.0659 179.6657 -0.3673 1.5908 -177.2333 -179.5719 1.604 133.2854 21.5151 -116.2684 -45.4217 -157.192 65.0245 -0.3881 178.397 179.6454 -1.5695 -117.7305 112.1403 -0.9809 63.3733 -66.7559 -179.8771 -72.3227 47.6773 167.6773 176.9749 -63.0251 56.9749 62.5019 -177.4981 -57.4981 133.8723 -106.1277 13.8723 -115.8093 4.1907 124.1907 -0.5435 119.4565 -120.5435 54.8207 -175.5114 -58.309 173.817 -56.5151 60.6873 -65.9503 63.7176 -179.08 65.536 -65.2415 176.2228 -173.9681 55.2544 -63.2813 -54.2643 174.9583 56.4226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00203 0.00243 0.00433 0.00564 0.00889 0.01607 0.02130 0.02178 0.02192 0.02217 0.02223 0.02241 0.02366 0.02765 0.03483 0.03641 0.04894 0.05050 0.05109 0.05218 0.05419 0.05830 0.05875 0.05982 0.06000 0.06088 0.06143 0.07209 0.12200 0.14598 0.15573 0.15918 0.15972 0.15999 0.16000 0.16002 0.16006 0.16011 0.16019 0.16034 0.16091 0.16157 0.16407 0.16739 0.16803 0.17974 0.18988 0.20004 0.20723 0.21685 0.21972 0.22318 0.22389 0.22704 0.24483 0.25634 0.33874 0.34201 0.34845 0.34863 0.34911 0.34938 0.34999 0.35141 0.35156 0.35318 0.35375 0.35423 0.35560 0.36026 0.37132 0.37227 0.37243 0.37259 0.37448 0.37895 0.41657 0.42568 0.45659 0.46504 0.47562 0.47839 0.77436 -2.37090873e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.05272 2.62732 2.63810 2.65641 2.05382 2.62393 2.05026 2.63766 3.09794 2.62925 2.05379 2.79371 2.40444 3.07945 3.09561 2.05806 2.06128 2.06139 2.80389 2.06061 2.06134 2.05852 2.80236 2.00802 2.07919 2.07551 2.07476 2.07532 2.07966 2.07767 2.09222 2.08688 2.10408 2.13890 2.07736 2.06692 2.08052 2.10650 2.09616 1.99203 2.14559 2.14466 2.06232 2.09997 2.12090 2.18851 2.00493 2.08971 1.89614 1.95435 1.90963 1.85809 1.87814 1.96417 1.92260 1.91886 1.88675 1.92248 1.90387 1.90880 1.91659 1.91884 1.91643 1.92229 1.90047 1.88893 1.97224 1.98863 1.74610 1.97092 1.89049 1.87642 1.95304 1.97863 1.94114 1.86239 1.85241 1.86906 1.94514 1.99404 1.93683 1.86203 1.86461 1.85383 -3.14017 0.00119 0.00232 -3.13950 -3.14052 0.00064 0.00018 3.14134 -0.00300 3.09417 3.13882 -0.04720 -0.00167 -3.14031 3.14035 0.00171 0.00145 3.13444 -3.09575 0.03724 2.78949 0.74228 -1.44782 -0.40037 -2.44758 1.64550 0.00084 -3.13177 3.13944 0.00684 -1.89168 2.11119 0.11468 1.24184 -1.03848 -3.03499 -1.14265 0.96475 3.07206 3.07064 -1.10514 1.00216 1.01716 3.12456 -1.05132 -3.12062 -1.00844 1.08676 -1.06345 1.04873 -3.13926 0.97813 3.09032 -1.09767 0.91072 -3.08328 -1.00710 3.00134 -0.99267 1.08351 -1.17822 1.11096 -3.09605 1.18432 -1.09666 3.10221 -2.99990 1.00231 -1.08200 -0.91034 3.09187 1.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 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0.00006 0.00007 0.00003 0.00004 0.00005 0.00005 0.00005 0.00006 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00021 -0.00020 -0.00020 -0.00023 -0.00022 -0.00022 -0.00022 -0.00021 -0.00021 -0.00018 -0.00020 -0.00020 -0.00018 -0.00020 -0.00020 -0.00018 -0.00020 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00000 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-0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00006 -0.00003 -0.00004 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00013 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00001 -0.00005 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00004 -0.00026 -0.00028 -0.00031 -0.00028 -0.00030 -0.00032 -0.00027 -0.00029 -0.00032 -0.00017 -0.00014 -0.00008 -0.00018 -0.00015 -0.00009 -0.00017 -0.00015 -0.00009 2.05272 2.62732 2.63810 2.65641 2.05383 2.62393 2.05026 2.63767 3.09791 2.62925 2.05379 2.79371 2.40443 3.07945 3.09566 2.05806 2.06128 2.06139 2.80390 2.06061 2.06134 2.05851 2.80235 2.00799 2.07918 2.07551 2.07476 2.07531 2.07966 2.07767 2.09223 2.08687 2.10408 2.13891 2.07736 2.06692 2.08052 2.10650 2.09617 1.99203 2.14560 2.14465 2.06232 2.09996 2.12090 2.18851 2.00494 2.08971 1.89612 1.95436 1.90963 1.85808 1.87815 1.96415 1.92260 1.91888 1.88674 1.92249 1.90385 1.90880 1.91659 1.91884 1.91643 1.92230 1.90046 1.88892 1.97224 1.98864 1.74616 1.97088 1.89044 1.87644 1.95304 1.97863 1.94114 1.86239 1.85241 1.86905 1.94511 1.99408 1.93684 1.86202 1.86459 1.85382 -3.14020 0.00118 0.00233 -3.13948 -3.14050 0.00067 0.00017 3.14133 -0.00302 3.09414 3.13879 -0.04724 -0.00166 -3.14028 3.14036 0.00174 0.00147 3.13444 -3.09572 0.03725 2.78936 0.74216 -1.44794 -0.40051 -2.44772 1.64536 0.00081 -3.13177 3.13940 0.00682 -1.89169 2.11122 0.11465 1.24181 -1.03847 -3.03504 -1.14265 0.96475 3.07205 3.07066 -1.10513 1.00217 1.01717 3.12457 -1.05132 -3.12068 -1.00849 1.08673 -1.06352 1.04866 -3.13930 0.97806 3.09025 -1.09771 0.91046 -3.08356 -1.00741 3.00106 -0.99296 1.08318 -1.17849 1.11067 -3.09637 1.18414 -1.09680 3.10213 -3.00008 1.00216 -1.08209 -0.91052 3.09172 1.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000557 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.886565e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0863 1.3903 1.396 1.4057 1.0868 1.3885 1.0849 1.3958 1.6394 1.3913 1.0868 1.4784 1.2724 1.6296 1.6381 1.0891 1.0908 1.0908 1.4838 1.0904 1.0908 1.0893 1.4829 1.0626 1.1003 1.0983 1.0979 1.0982 1.1005 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8756 119.5693 120.5551 122.5501 119.0239 118.426 119.2052 120.6934 120.1014 114.1349 122.9334 122.8802 118.1621 120.3193 121.5184 125.3925 114.8743 119.7314 108.6407 111.9759 109.4135 106.4605 107.6094 112.5387 110.1569 109.9427 108.1031 110.1498 109.0836 109.3664 109.8125 109.9412 109.8035 110.1392 108.8886 108.2277 113.001 113.9403 100.044 112.9252 108.3169 107.511 111.9009 113.3671 111.2189 106.7073 106.1353 107.0891 111.4482 114.2499 110.9719 106.6864 106.8343 106.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 -179.9186 0.0683 0.1329 -179.8803 -179.9385 0.0368 0.0102 179.9855 -0.1721 177.2826 179.8409 -2.7043 -0.0958 -179.9267 179.9288 0.0978 0.0831 179.5903 -177.3733 2.1339 159.8262 42.5297 -82.9541 -22.9397 -140.2362 94.28 0.0481 -179.4371 179.8769 0.3918 -108.3851 120.9622 6.5705 71.1523 -59.5004 -173.8921 -65.4688 55.2763 176.0162 175.9348 -63.3201 57.4198 58.2788 179.024 -60.2362 -178.7984 -57.7793 62.2668 -60.9314 60.0877 -179.8662 56.0429 177.062 -62.8919 52.1807 -176.6588 -57.7027 171.9638 -56.8757 62.0805 -67.5071 63.6534 -177.3905 67.8563 -62.8339 177.7437 -171.8815 57.4284 -61.9941 -52.1589 177.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 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 0 144.92469999999997 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-0.00090 0.00516 -0.00112 0.00124 -0.00135 -0.00016 0.00147 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53321 0.32773 0.00746 0.00190 0.00258 1.99656 0.67966 0.74510 0.75839 0.55184 0.48985 0.24614 0.17467 0.42623 0.00278 0.00228 0.00660 0.01347 0.01008 1.99654 0.67799 0.75497 0.74485 0.55419 0.53240 0.21510 0.25506 0.43346 0.00275 0.00479 0.00301 0.01101 0.01403 1.99649 0.67622 0.74541 0.74866 0.57165 0.50486 0.20510 0.24073 0.43740 0.00277 0.00519 0.00363 0.01070 0.01255 1.99693 0.68398 0.76280 0.77182 0.48831 0.53518 0.14877 0.14110 0.34491 0.00271 0.00520 0.00596 0.01232 0.00791 0.53204 0.33832 0.00274 0.00685 0.00255 1.99652 0.67616 0.75890 0.73608 0.57681 0.46680 0.21121 0.21260 0.44092 0.00286 0.00651 0.00340 0.00944 0.01251 0.53257 0.32534 0.00378 0.00557 0.00281 1.99662 0.67612 0.60007 0.79669 0.64799 0.44460 0.10368 0.16647 0.45258 0.00415 0.00467 0.00751 0.02126 0.01432 0.53046 0.33419 0.00283 0.00662 0.00285 1.99661 0.49551 0.47939 0.52698 0.53878 0.24954 0.13606 0.14649 0.18099 0.01481 0.00730 0.01008 0.00933 0.01350 1.99644 0.65976 0.73488 0.72767 0.62900 0.58735 0.33542 0.33028 0.19771 0.01090 0.00673 0.00894 0.01028 0.00352 0.52168 0.27402 0.00294 0.00346 0.00474 0.52600 0.29175 0.00719 0.00214 0.00160 0.52492 0.29465 0.00249 0.00682 0.00164 1.99640 0.65878 0.72378 0.72257 0.64665 0.58649 0.32279 0.32257 0.22222 0.01007 0.00711 0.00883 0.01069 0.00368 0.52513 0.29437 0.00241 0.00690 0.00171 0.52573 0.29052 0.00719 0.00212 0.00162 0.52284 0.27276 0.00257 0.00305 0.00531 1.99720 0.76612 0.83266 0.88747 0.80073 0.83285 0.43862 0.47583 0.39840 0.01144 0.01144 0.00701 0.01067 0.00630 0.52564 0.68032 0.00291 0.00166 0.00132 0.46011 0.19340 0.00400 0.02214 0.00294 1.99658 0.64452 0.67704 0.71524 0.69294 0.63505 0.34181 0.38879 0.35538 0.00982 0.00161 0.00173 0.00343 0.00767 0.52413 0.39419 0.00564 0.00333 0.00306 0.52518 0.39325 0.00249 0.00312 0.00627 0.52427 0.38627 0.00419 0.00507 0.00266 1.99664 0.64733 0.67351 0.67109 0.73411 0.62427 0.33604 0.32914 0.40386 0.00300 0.00511 0.00599 0.00381 0.00657 0.52393 0.38275 0.00379 0.00494 0.00315 0.52722 0.41265 0.00293 0.00471 0.00433 0.52334 0.38793 0.00573 0.00264 0.00357 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.127126 -0.103662 -0.200164 -0.161369 0.092113 0.117502 -0.110703 0.129940 0.063281 0.123058 0.194625 -0.238848 0.193158 0.171316 0.169488 -0.242621 0.169478 0.172817 0.193482 -0.476743 -0.211854 0.317410 -0.471612 0.069647 0.069686 0.077540 -0.440465 0.081423 0.048163 0.076789 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.343030 -0.332851 -0.326963 -0.319102 -0.296166 0.063858 0.075089 0.133698 0.165799 0.184293 1.085816 1.330023 1.164126 1.072387 1.198357 1.359012 1.354639 0.996798 1.129826 1.082911 4.680640177410D+02 3.3438 -8.5361 0.7048 9.1947 -34.7103 -94.7401 -77.9831 -42.4528 3.6631 0.8312 34.4342 -25.5956 -8.8386 -42.4528 3.6631 0.8312 -607.0768 -291.3230 21.4579 -411.1266 -283.9223 25.3218 -316.5191 -82.7460 6.8592 6.6778 -6591.8439 -2143.1388 -459.0925 -1978.6676 222.1504 -1241.2955 68.1348 147.5954 104.5363 -2289.7426 -1555.8391 -432.6453 65.2355 52.6882 -354.8435 0 -471.3551196 8.173E-9 4.669E-6 25.6010125,-19.0297058,-6.5713067,-31.5626392,2.7233897,0.6179502 C01 [X(C10H18B1N1)] 1.3155651 -3.3583568 0.2772809 0.000000574 0.000001012 0.000009091 0.000000928 0.000001849 0.000003234 0.000001202 -0.000001921 0.000004881 -0.000000153 -0.000001000 0.000003450 0.000002180 0.000006003 0.000001430 0.000000440 0.000001334 0.000008346 -0.000000540 0.000000257 -0.000000098 -0.000000910 0.000001027 0.000003476 -0.000000892 -0.000002152 -0.000001475 -0.000001022 0.000000533 -0.000003779 -0.000000181 -0.000004073 0.000006774 -0.000000222 -0.000002972 -0.000011301 -0.000005459 0.000001836 -0.000001688 -0.000003530 0.000003076 -0.000007282 -0.000003340 0.000000103 -0.000004180 0.000003694 -0.000005638 -0.000007364 0.000002066 -0.000001859 -0.000008130 0.000001474 -0.000003059 -0.000010053 0.000004021 -0.000002918 -0.000006305 -0.000003646 0.000015763 0.000009374 -0.000002285 -0.000001541 0.000000123 0.000005821 -0.000011230 -0.000008426 0.000002553 0.000002170 -0.000002942 0.000004928 -0.000000715 0.000009046 0.000005942 -0.000002282 0.000005675 0.000001129 -0.000002265 0.000006106 -0.000003033 -0.000002845 -0.000001415 -0.000004184 0.000001639 0.000002279 -0.000005524 0.000006256 -0.000002318 -0.000002031 0.000003611 0.000003468 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.439,.406,.2168;1.5193,.2977,.1824;2.3247,1.4244,.0604;2.0869,-.9752,.2625;3.7274,1.3494,.0088;1.8564,2.4035,.002;3.4687,-1.1047,.2191;1.4606,-1.8559,.358;4.233,.0512,.0945;3.9298,-2.087,.2788;4.6833,2.6648,-.1998;6.1959,-.6237,-1.2445;5.7454,-.0639,-2.0629;7.2825,-.5358,-1.2823;5.9014,-1.6723,-1.3045;6.3182,-.683,1.2246;6.0449,-1.738,1.2619;7.4026,-.584,1.1605;5.9466,-.1714,2.1116;5.7068,-.0475,.0323;5.8564,2.3833,.2044;5.9626,.9836,.0531;4.1794,3.9323,.692;3.1943,4.2979,.3657;4.0928,3.7045,1.7629;4.8672,4.7829,.5977;4.7808,3.0194,-1.7961;5.4322,3.885,-1.9761;5.1672,2.1983,-2.4187;3.7921,3.2746,-2.2036; Gaussian 16 GINC-IRENE3270 ZOUBRITL Me_Me-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.439,.406,.2168;1.5193,.2977,.1824;2.3247,1.4244,.0604;2.0869,-.9752,.2625;3.7274,1.3494,.0088;1.8564,2.4035,.002;3.4687,-1.1047,.2191;1.4606,-1.8559,.358;4.233,.0512,.0945;3.9298,-2.087,.2788;4.6833,2.6648,-.1998;6.1959,-.6237,-1.2445;5.7454,-.0639,-2.0629;7.2825,-.5358,-1.2823;5.9014,-1.6723,-1.3045;6.3182,-.683,1.2246;6.0449,-1.738,1.2619;7.4026,-.584,1.1605;5.9466,-.1714,2.1116;5.7068,-.0475,.0323;5.8564,2.3833,.2044;5.9626,.9836,.0531;4.1794,3.9323,.692;3.1943,4.2979,.3657;4.0928,3.7045,1.7629;4.8672,4.7829,.5977;4.7808,3.0194,-1.7961;5.4322,3.885,-1.9761;5.1672,2.1983,-2.4187;3.7921,3.2746,-2.2036; Me_Me-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0863 1.3903 1.396 1.4057 1.0868 1.3885 1.0849 1.3958 1.6394 1.3913 1.0868 1.4784 1.2724 1.6296 1.6381 1.0891 1.0908 1.0908 1.4838 1.0904 1.0908 1.0893 1.4829 1.0626 1.1003 1.0983 1.0979 1.0982 1.1005 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8756 119.5693 120.5551 122.5501 119.0239 118.426 119.2052 120.6934 120.1014 114.1349 122.9334 122.8802 118.1621 120.3193 121.5184 125.3925 114.8743 119.7314 108.6407 111.9759 109.4135 106.4605 107.6094 112.5387 110.1569 109.9427 108.1031 110.1498 109.0836 109.3664 109.8125 109.9412 109.8035 110.1392 108.8886 108.2277 113.001 113.9403 100.044 112.9252 108.3169 107.511 111.9009 113.3671 111.2189 106.7073 106.1353 107.0891 111.4482 114.2499 110.9719 106.6864 106.8343 106.2169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 -179.9186 0.0683 0.1329 -179.8803 -179.9385 0.0368 0.0102 179.9855 -0.1721 177.2826 179.8409 -2.7043 -0.0958 -179.9267 179.9288 0.0978 0.0831 179.5903 -177.3733 2.1339 159.8262 42.5297 -82.9541 -22.9397 -140.2362 94.28 0.0481 -179.4371 179.8769 0.3918 -108.3851 120.9622 6.5705 71.1523 -59.5004 -173.8921 -65.4688 55.2763 176.0162 175.9348 -63.3201 57.4198 58.2788 179.024 -60.2362 -178.7984 -57.7793 62.2668 -60.9314 60.0877 -179.8662 56.0429 177.062 -62.8919 52.1807 -176.6588 -57.7027 171.9638 -56.8757 62.0805 -67.5071 63.6534 -177.3905 67.8563 -62.8339 177.7437 -171.8815 57.4284 -61.9941 -52.1589 177.151 57.7285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00201 0.00238 0.00255 0.00314 0.00695 0.01670 0.01706 0.01824 0.01919 0.02198 0.02563 0.02719 0.02742 0.02900 0.03051 0.03472 0.03571 0.03930 0.04029 0.04090 0.04266 0.04763 0.04781 0.04844 0.04864 0.04904 0.05582 0.07057 0.09780 0.09901 0.10524 0.10689 0.11170 0.11247 0.11536 0.11872 0.12381 0.12685 0.13364 0.13383 0.13892 0.14802 0.15132 0.15303 0.15435 0.17298 0.17446 0.17932 0.18186 0.19409 0.19481 0.19893 0.20790 0.20959 0.22172 0.23401 0.25354 0.28197 0.32679 0.32785 0.32987 0.33237 0.33420 0.33524 0.33802 0.33980 0.35201 0.35380 0.35454 0.35602 0.35785 0.36113 0.36246 0.36298 0.36438 0.36545 0.36873 0.39180 0.42968 0.47003 0.49103 0.52373 0.75161 Angle between quadratic step and forces= 74.71 degrees. 1 2 0.00015897 0.00000002 0.00000002 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 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 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 2.05272 2.62732 2.63810 2.65641 2.05382 2.62393 2.05026 2.63766 3.09794 2.62925 2.05379 2.79371 2.40444 3.07945 3.09561 2.05806 2.06128 2.06139 2.80389 2.06061 2.06134 2.05852 2.80236 2.00802 2.07919 2.07551 2.07476 2.07532 2.07966 2.07767 2.09222 2.08688 2.10408 2.13890 2.07736 2.06692 2.08052 2.10650 2.09616 1.99203 2.14559 2.14466 2.06232 2.09997 2.12090 2.18851 2.00493 2.08971 1.89614 1.95435 1.90963 1.85809 1.87814 1.96417 1.92260 1.91886 1.88675 1.92248 1.90387 1.90880 1.91659 1.91884 1.91643 1.92229 1.90047 1.88893 1.97224 1.98863 1.74610 1.97092 1.89049 1.87642 1.95304 1.97863 1.94114 1.86239 1.85241 1.86906 1.94514 1.99404 1.93683 1.86203 1.86461 1.85383 -3.14017 0.00119 0.00232 -3.13950 -3.14052 0.00064 0.00018 3.14134 -0.00300 3.09417 3.13882 -0.04720 -0.00167 -3.14031 3.14035 0.00171 0.00145 3.13444 -3.09575 0.03724 2.78949 0.74228 -1.44782 -0.40037 -2.44758 1.64550 0.00084 -3.13177 3.13944 0.00684 -1.89168 2.11119 0.11468 1.24184 -1.03848 -3.03499 -1.14265 0.96475 3.07206 3.07064 -1.10514 1.00216 1.01716 3.12456 -1.05132 -3.12062 -1.00844 1.08676 -1.06345 1.04873 -3.13926 0.97813 3.09032 -1.09767 0.91072 -3.08328 -1.00710 3.00134 -0.99267 1.08351 -1.17822 1.11096 -3.09605 1.18432 -1.09666 3.10221 -2.99990 1.00231 -1.08200 -0.91034 3.09187 1.00755 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00006 -0.00005 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00008 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00000 0.00004 0.00001 -0.00016 -0.00014 -0.00012 -0.00018 -0.00016 -0.00014 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00041 -0.00043 -0.00047 -0.00042 -0.00045 -0.00048 -0.00042 -0.00045 -0.00048 -0.00013 -0.00010 -0.00003 -0.00015 -0.00011 -0.00005 -0.00013 -0.00010 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00006 -0.00005 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00008 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00000 0.00004 0.00001 -0.00016 -0.00014 -0.00012 -0.00018 -0.00016 -0.00014 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00005 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00041 -0.00043 -0.00047 -0.00042 -0.00045 -0.00048 -0.00042 -0.00045 -0.00048 -0.00013 -0.00010 -0.00003 -0.00015 -0.00011 -0.00005 -0.00013 -0.00010 -0.00004 2.05272 2.62732 2.63810 2.65641 2.05383 2.62393 2.05026 2.63767 3.09791 2.62925 2.05379 2.79371 2.40441 3.07945 3.09564 2.05805 2.06128 2.06139 2.80392 2.06061 2.06134 2.05851 2.80236 2.00796 2.07918 2.07551 2.07475 2.07532 2.07966 2.07767 2.09222 2.08688 2.10408 2.13891 2.07735 2.06692 2.08052 2.10649 2.09617 1.99202 2.14561 2.14465 2.06232 2.09996 2.12090 2.18851 2.00494 2.08970 1.89612 1.95436 1.90963 1.85808 1.87818 1.96414 1.92260 1.91889 1.88675 1.92250 1.90384 1.90879 1.91659 1.91885 1.91642 1.92231 1.90046 1.88893 1.97224 1.98865 1.74616 1.97086 1.89045 1.87644 1.95307 1.97860 1.94116 1.86239 1.85241 1.86903 1.94510 1.99412 1.93683 1.86202 1.86459 1.85383 -3.14019 0.00118 0.00232 -3.13949 -3.14049 0.00066 0.00018 3.14134 -0.00302 3.09414 3.13879 -0.04724 -0.00166 -3.14029 3.14036 0.00173 0.00147 3.13444 -3.09571 0.03726 2.78934 0.74214 -1.44795 -0.40055 -2.44775 1.64536 0.00082 -3.13176 3.13941 0.00683 -1.89169 2.11124 0.11466 1.24181 -1.03845 -3.03503 -1.14262 0.96478 3.07205 3.07069 -1.10510 1.00218 1.01718 3.12458 -1.05133 -3.12069 -1.00850 1.08675 -1.06352 1.04867 -3.13927 0.97806 3.09026 -1.09769 0.91032 -3.08371 -1.00757 3.00091 -0.99311 1.08303 -1.17865 1.11051 -3.09653 1.18419 -1.09675 3.10218 -3.00004 1.00220 -1.08205 -0.91048 3.09177 1.00752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000805 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.209107e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0863 1.3903 1.396 1.4057 1.0868 1.3885 1.0849 1.3958 1.6394 1.3913 1.0868 1.4784 1.2724 1.6296 1.6381 1.0891 1.0908 1.0908 1.4838 1.0904 1.0908 1.0893 1.4829 1.0626 1.1003 1.0983 1.0979 1.0982 1.1005 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8756 119.5693 120.5551 122.5501 119.0239 118.426 119.2052 120.6934 120.1014 114.1349 122.9334 122.8802 118.1621 120.3193 121.5184 125.3925 114.8743 119.7314 108.6407 111.9759 109.4135 106.4605 107.6094 112.5387 110.1569 109.9427 108.1031 110.1498 109.0836 109.3664 109.8125 109.9412 109.8035 110.1392 108.8886 108.2277 113.001 113.9403 100.044 112.9252 108.3169 107.511 111.9009 113.3671 111.2189 106.7073 106.1353 107.0891 111.4482 114.2499 110.9719 106.6864 106.8343 106.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 -179.9186 0.0683 0.1329 -179.8803 -179.9385 0.0368 0.0102 179.9855 -0.1721 177.2826 179.8409 -2.7043 -0.0958 -179.9267 179.9288 0.0978 0.0831 179.5903 -177.3733 2.1339 159.8262 42.5297 -82.9541 -22.9397 -140.2362 94.28 0.0481 -179.4371 179.8769 0.3918 -108.3851 120.9622 6.5705 71.1523 -59.5004 -173.8921 -65.4688 55.2763 176.0162 175.9348 -63.3201 57.4198 58.2788 179.024 -60.2362 -178.7984 -57.7793 62.2668 -60.9314 60.0877 -179.8662 56.0429 177.062 -62.8919 52.1807 -176.6588 -57.7027 171.9638 -56.8757 62.0805 -67.5071 63.6534 -177.3905 67.8563 -62.8339 177.7437 -171.8815 57.4284 -61.9941 -52.1589 177.151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086252 0.000000 2.148831 1.390317 0.000000 2.150691 1.396024 2.419763 0.000000 3.427411 2.451952 1.405712 2.856387 0.000000 2.458718 2.140196 1.086837 3.396487 2.147501 0.000000 3.385504 2.401778 2.780368 1.388525 2.476608 3.867025 0.000000 2.485896 2.161538 3.405210 1.084948 3.941330 4.292493 2.148537 0.000000 3.812596 2.726378 2.351338 2.384832 1.395790 3.345146 1.391339 3.375347 0.000000 4.290126 3.392229 3.867110 2.152394 3.452939 4.953817 1.086821 2.481309 2.167490 0.000000 4.825944 3.969886 2.677542 4.494869 1.639358 2.846031 3.982421 5.579720 2.668366 4.834949 0.000000 6.028126 4.975575 4.569913 4.390731 3.399596 5.435862 3.132296 5.148788 2.470087 3.097952 3.767450 0.000000 5.794528 4.799259 4.292462 4.429747 3.218985 5.047395 3.387390 5.237566 2.637248 3.587950 3.470650 1.089078 0.000000 7.068839 6.004607 5.497778 5.438161 4.226060 6.303260 4.137995 6.190983 3.396982 4.010504 4.262848 1.090781 1.787346 0.000000 6.039209 5.029433 4.923986 4.182324 3.947337 5.889030 2.926020 4.745394 2.776885 2.562454 4.638389 1.090842 1.785061 1.788715 0.000000 6.063560 5.007753 4.663126 4.349065 3.510079 5.561314 3.050930 5.071773 2.482724 2.927453 3.988681 2.472820 3.393966 2.690019 2.747458 0.000000 6.092270 5.078491 5.028392 4.152876 4.058663 6.023492 2.850478 4.674098 2.801225 2.358360 4.834779 2.747065 3.734492 3.074047 2.571194 1.090429 0.000000 7.096682 6.028912 5.570404 5.405153 4.309432 6.405232 4.078322 6.129381 3.403806 3.885441 4.449703 2.691035 3.661579 2.446258 3.084488 1.090813 1.784720 0.000000 5.853037 4.852158 4.457893 4.354576 3.414586 5.273532 3.254613 5.102655 2.656057 3.331085 3.870760 3.395622 4.180771 3.665552 3.731542 1.089320 1.784905 1.787379 0.000000 5.290538 4.204428 3.688652 3.743926 2.422750 4.564368 2.482252 4.626743 1.478365 2.716281 2.908272 1.483755 2.095673 2.109414 2.113033 1.482945 2.117512 2.106263 2.096741 0.000000 5.767033 4.812589 3.662449 5.048904 2.374840 4.005156 4.226966 6.108798 2.843582 4.868367 1.272375 3.355023 3.337912 3.572805 4.327379 3.264361 4.258935 3.479863 3.189377 2.441428 0.000000 5.556201 4.497862 3.664582 4.347614 2.265366 4.345038 3.257038 5.331446 1.965355 3.689492 2.127686 2.078852 2.371090 2.415393 2.983406 2.067971 2.979118 2.399445 2.360498 1.062597 1.411779 0.000000 5.162514 4.532786 3.182527 5.352181 2.709688 2.865234 5.108796 6.403623 3.927156 6.038639 1.629574 5.345350 5.100119 5.787103 6.193720 5.114566 5.996399 5.568218 4.688150 4.313528 2.334411 3.504626 0.000000 4.770862 4.340607 3.017695 5.389068 3.017510 2.347562 5.411545 6.393346 4.380284 6.427749 2.281147 5.985323 5.606385 6.541690 6.764680 5.941852 6.735061 6.494165 5.531571 5.030512 3.283077 4.329608 1.100259 0.000000 5.159550 4.552690 3.350155 5.307871 2.959176 3.129643 5.089274 6.310286 4.018638 5.980842 2.298157 5.674519 5.618589 6.117780 6.448972 4.948929 5.803624 5.450539 4.310531 4.435867 2.699036 3.717855 1.098311 1.763990 0.000000 6.237889 5.612279 4.246460 6.402899 3.665357 3.883413 6.063223 7.465622 4.800434 6.940914 2.270687 5.864303 5.598346 6.136502 6.808610 5.689868 6.659599 5.962278 5.291750 4.935303 2.625170 3.991357 1.097916 1.757102 1.766468 0.000000 5.452780 4.686083 3.467413 5.239355 2.675103 3.487732 4.773937 6.279481 3.561509 5.577172 1.638129 3.946967 3.241650 4.377409 4.848615 5.019520 5.794956 5.347853 5.177884 3.688661 2.358712 2.993395 2.717613 2.970641 3.689033 2.974472 0.000000 6.468730 5.730511 4.456289 6.310570 3.643577 4.346688 5.794090 7.360674 4.519239 6.558003 2.281487 4.631080 3.962291 4.842394 5.617384 5.647688 6.517532 5.804577 5.781780 4.424245 2.681386 3.580100 2.947902 3.265312 3.975738 2.783810 1.098211 0.000000 5.702108 4.866739 3.850274 5.171787 2.947265 4.106443 4.555483 6.155084 3.434920 5.212642 2.318502 3.224964 2.361864 3.638828 4.094116 4.785397 5.459951 5.054579 5.171724 3.367812 2.718424 2.866675 3.695750 4.006650 4.572577 3.983541 1.100511 1.763872 0.000000 5.032971 4.440813 3.271444 5.200960 2.933550 3.061101 5.015256 6.190309 3.983258 5.910090 2.276290 4.679234 3.870570 5.248936 5.452510 5.813493 6.497024 6.264363 5.927786 4.438714 3.294626 3.879787 2.994471 2.829410 4.001037 3.358231 1.099454 1.764716 1.759473 0.000000 0.9912111 0.8673413 0.5748101 1 -471.355119628 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=1195303614. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 6.86D+01 3.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 5.20D+00 3.96D-01. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 6.10D-02 4.69D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 4.45D-04 2.87D-03. 90 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.00D-06 1.50D-04. 90 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 7.51D-09 9.88D-06. 68 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.25D-11 6.18D-07. 5 vectors produced by pass 7 Test12= 1.03D-14 1.08D-09 XBig12= 1.31D-13 3.08D-08. 3 vectors produced by pass 8 Test12= 1.03D-14 1.08D-09 XBig12= 4.66D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 616 with 93 vectors. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.343030 -0.332851 -0.326963 -0.319102 -0.296166 0.063858 0.075089 0.133698 0.165799 0.184292 1.085816 1.330024 1.164126 1.072387 1.198357 1.359012 1.354639 0.996798 1.129826 1.082912 4.680640181271D+02 PT20846.500S 2021-03-23T23:15:47.000 -10.29647 -10.29332 -10.28424 -10.26941 -10.21936 -10.21403 -6.75454 -1.11907 -0.95022 -0.85869 -0.85474 -0.84280 -0.78694 -0.75264 -0.71762 -0.70943 -0.68683 -0.63804 -0.62557 -0.59546 -0.57509 -0.53849 -0.53054 -0.52687 -0.51584 -0.49913 -0.49766 -0.48295 -0.47060 -0.45441 -0.44582 -0.43433 -0.42361 -0.41573 -0.41119 -0.34303 -0.33285 -0.32696 -0.31910 -0.29617 0.06386 0.07509 0.13370 0.16580 0.18429 0.19135 0.19849 0.20433 0.21458 0.21785 0.22455 0.23124 0.24395 0.25377 0.26395 0.26667 0.27260 0.27998 0.28357 0.29968 0.31233 0.31743 0.33521 0.34681 0.35017 0.37650 0.40633 0.41607 0.42727 0.44489 0.47985 0.52393 0.55231 0.56497 0.57350 0.58351 0.60529 0.60840 0.62448 0.63518 0.64937 0.65969 0.66711 0.67813 0.69486 0.70163 0.71068 0.71578 0.72422 0.74314 0.75586 0.76292 0.79389 0.80610 0.81521 0.82946 0.85792 0.87031 0.87681 0.88596 0.88949 0.90573 0.92278 0.92943 0.93774 0.94772 0.95321 0.95906 0.97651 0.99257 1.00428 1.00733 1.01443 1.02338 1.03037 1.03323 1.04579 1.05864 1.06963 1.07306 1.09507 1.11536 1.11758 1.13646 1.16188 1.19920 1.21058 1.21910 1.23497 1.28812 1.30258 1.32199 1.33817 1.37226 1.43332 1.44906 1.46140 1.49337 1.51872 1.52395 1.54808 1.56260 1.58596 1.59778 1.62021 1.63804 1.66409 1.69270 1.69881 1.74457 1.77137 1.81618 1.83376 1.85303 1.86755 1.89988 1.90884 1.93085 1.93389 1.94421 1.95046 1.98573 1.98937 2.00137 2.03563 2.06116 2.07718 2.08151 2.09807 2.10114 2.10861 2.12564 2.13469 2.14199 2.15386 2.17075 2.18949 2.19185 2.20252 2.21334 2.23202 2.25442 2.26587 2.27095 2.28307 2.29603 2.31506 2.35765 2.37520 2.37649 2.39428 2.41491 2.42749 2.44891 2.46615 2.47095 2.48840 2.49937 2.52717 2.54417 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0.72378 0.72257 0.64665 0.58649 0.32279 0.32257 0.22222 0.01007 0.00711 0.00883 0.01069 0.00368 0.52513 0.29437 0.00241 0.00690 0.00171 0.52573 0.29052 0.00719 0.00212 0.00162 0.52284 0.27276 0.00257 0.00305 0.00531 1.99720 0.76612 0.83266 0.88747 0.80073 0.83285 0.43862 0.47583 0.39840 0.01144 0.01144 0.00701 0.01067 0.00630 0.52564 0.68032 0.00291 0.00166 0.00132 0.46011 0.19340 0.00400 0.02214 0.00294 1.99658 0.64452 0.67704 0.71524 0.69294 0.63505 0.34181 0.38879 0.35538 0.00982 0.00161 0.00173 0.00343 0.00767 0.52413 0.39419 0.00564 0.00333 0.00306 0.52518 0.39325 0.00249 0.00312 0.00627 0.52427 0.38627 0.00419 0.00507 0.00266 1.99664 0.64733 0.67351 0.67109 0.73411 0.62427 0.33604 0.32914 0.40386 0.00300 0.00511 0.00599 0.00381 0.00657 0.52393 0.38275 0.00379 0.00494 0.00315 0.52722 0.41265 0.00293 0.00471 0.00433 0.52334 0.38793 0.00573 0.00264 0.00357 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.127126 -0.103662 -0.200164 -0.161368 0.092113 0.117502 -0.110703 0.129940 0.063281 0.123058 0.194624 -0.238848 0.193158 0.171316 0.169488 -0.242621 0.169478 0.172817 0.193482 -0.476743 -0.211854 0.317410 -0.471612 0.069646 0.069686 0.077540 -0.440465 0.081423 0.048163 0.076790 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 27 C C C C C C B C C N C C 0.023464 -0.082663 -0.031429 0.092113 0.012354 0.063281 -0.017229 0.295114 0.293157 -0.159333 -0.254740 -0.234090 0.00000 161.967 1.074 167.335 -4.935 -7.570 95.018 155.837 -0.530 159.267 -2.465 -5.761 95.693 -13.5638 -0.0011 -0.0010 -0.0009 10.7320 14.9432 49.0121 77.7127 98.5436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8612 77.6914 98.4666 137.5354 170.7361 198.8018 208.6230 224.3481 227.7444 239.1448 262.6518 282.6677 331.2118 362.8433 432.3524 489.2734 514.4458 523.3519 576.3120 600.2824 689.1751 742.9750 762.1974 770.5527 791.3846 806.3624 822.0698 898.3032 923.7907 958.3189 964.5128 978.7387 1021.0578 1035.5177 1051.2888 1077.9152 1090.5984 1101.9933 1116.2419 1164.1007 1178.3400 1197.0833 1212.7830 1226.6301 1274.7524 1287.6117 1313.9792 1332.8998 1343.0830 1348.3163 1457.1875 1459.0270 1486.2258 1487.5439 1491.0045 1495.7218 1500.6438 1501.9638 1503.7578 1506.1308 1516.5585 1522.3406 1538.0794 1558.2037 1654.7727 1691.2903 2030.5201 2818.9876 3008.2118 3016.5298 3072.2625 3081.5035 3092.5857 3097.9061 3100.0274 3102.3274 3198.4926 3200.7393 3201.4674 3206.6448 3215.2973 3217.0126 3217.7562 3235.9078 2.7049 2.6558 2.9476 3.0296 2.4890 1.2683 1.1794 1.4442 1.0436 1.3282 2.9605 2.3095 2.6311 3.2593 3.0339 3.0660 3.1421 2.8224 3.4866 3.6479 3.8670 1.2017 1.8327 3.0471 1.7705 2.3240 1.6470 1.3619 1.5475 2.5213 1.7877 1.4903 1.3126 2.4784 1.7560 2.1954 1.2770 2.6205 2.0628 1.8111 1.6532 1.1648 2.3139 1.5622 1.5195 1.6416 1.5385 1.2990 1.2878 4.2342 1.2199 1.2691 1.0573 1.1851 1.0809 1.0607 1.1325 1.1432 1.5252 1.0874 1.0699 1.1820 1.7492 1.1417 5.4319 5.9672 1.0693 1.0895 1.0378 1.0382 1.0973 1.0973 1.1001 1.0319 1.0999 1.0330 1.1078 1.0949 1.0973 1.0903 1.1072 1.1075 1.0939 1.0979 0.0038 0.0094 0.0168 0.0338 0.0427 0.0295 0.0302 0.0428 0.0319 0.0448 0.1203 0.1087 0.1701 0.2528 0.3341 0.4324 0.4900 0.4555 0.6823 0.7745 1.0822 0.3908 0.6273 1.0660 0.6533 0.8903 0.6558 0.6475 0.7781 1.3643 0.9798 0.8411 0.8063 1.5658 1.1434 1.5029 0.8949 1.8749 1.5143 1.4460 1.3524 0.9834 2.0052 1.3849 1.4548 1.6035 1.5650 1.3598 1.3686 4.5353 1.5262 1.5917 1.3760 1.5450 1.4158 1.3982 1.5026 1.5194 2.0320 1.4534 1.4499 1.6140 2.4381 1.6332 8.7635 10.0567 2.5976 5.1009 5.5333 5.5662 6.1022 6.1390 6.1992 5.8350 6.2276 5.8574 6.6774 6.6090 6.6265 6.6055 6.7439 6.7528 6.6731 6.7733 1.6483 0.5110 0.7802 2.0301 21.0757 0.8586 1.1396 1.4405 0.7901 3.7814 2.9110 0.5684 4.0465 0.9377 8.7056 3.8936 10.0465 5.7167 7.3304 0.5498 2.2101 10.4419 25.8384 1.4133 17.4508 0.5579 3.0949 2.0195 24.0178 19.0496 1.7377 3.1770 0.2806 34.6625 12.8637 7.9036 2.2417 14.4488 45.4573 9.4748 4.9295 0.3082 6.4047 39.3590 46.8569 98.6570 51.6106 20.2659 31.8509 15.5444 41.1327 68.9573 2.9771 18.4085 2.4394 3.5143 6.3106 1.5142 1.7478 3.1863 19.2707 13.1842 66.7823 5.7152 9.9305 6.5646 699.6828 1040.0570 73.1410 33.9443 96.0291 67.5747 72.3589 9.2200 96.5434 15.0880 3.4206 9.0731 10.4180 3.2231 1.0318 1.8859 35.9072 24.8185 -0.01 -0.02 0.11 -0.01 -0.01 0.07 -0.02 -0.00 0.11 -0.00 -0.01 -0.01 -0.02 0.01 0.06 -0.02 0.00 0.17 -0.00 -0.00 -0.05 0.00 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.11 -0.01 0.00 0.08 -0.02 0.04 -0.06 -0.07 0.02 -0.05 -0.03 0.09 -0.09 0.03 0.03 -0.05 0.00 -0.01 -0.06 -0.01 -0.00 -0.07 0.00 -0.03 -0.08 0.03 -0.02 -0.05 -0.01 0.02 -0.04 -0.07 0.03 0.28 -0.01 0.01 0.00 -0.14 0.09 -0.12 -0.08 0.07 -0.31 -0.32 0.19 -0.11 -0.11 0.07 -0.08 0.22 -0.13 0.06 0.23 -0.12 0.10 0.34 -0.16 0.18 0.28 -0.19 -0.11 0.00 -0.01 0.07 0.00 -0.01 0.03 -0.00 0.00 0.08 0.01 -0.01 -0.08 -0.00 0.01 0.03 -0.01 0.01 0.16 0.01 -0.01 -0.12 0.01 -0.02 -0.13 -0.00 0.00 -0.07 0.01 -0.01 -0.19 0.00 0.01 0.04 -0.00 -0.22 0.02 -0.02 -0.38 -0.08 -0.00 -0.21 0.00 0.03 -0.24 0.22 -0.01 0.22 0.04 -0.11 0.26 0.30 -0.01 0.12 -0.01 0.05 0.46 -0.07 -0.00 0.00 -0.08 0.00 -0.01 0.02 -0.01 0.01 -0.20 0.03 0.01 0.05 0.02 0.02 0.07 0.04 0.00 0.05 0.03 0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.01 -0.02 -0.03 0.05 -0.02 -0.01 0.03 -0.01 -0.01 -0.08 -0.01 -0.01 -0.04 -0.01 -0.02 -0.15 -0.00 0.00 0.13 -0.01 -0.01 -0.10 -0.02 -0.03 -0.25 -0.00 0.01 0.15 0.00 0.01 0.24 -0.01 -0.00 0.01 0.00 0.01 0.26 0.00 -0.00 0.00 -0.10 -0.09 -0.04 -0.15 -0.15 -0.05 -0.10 -0.10 -0.13 -0.11 -0.09 0.05 0.07 0.08 -0.05 0.07 0.08 0.06 0.07 0.08 -0.13 0.14 0.15 -0.06 -0.01 -0.01 -0.05 -0.03 -0.03 0.08 -0.01 -0.00 -0.10 -0.09 -0.08 0.07 -0.05 -0.05 0.00 -0.20 -0.19 0.04 -0.08 -0.07 0.23 0.16 0.13 0.05 0.16 0.16 0.20 0.26 0.19 0.02 0.20 0.15 -0.05 0.01 0.03 0.37 0.00 0.01 0.19 -0.00 -0.00 0.04 -0.00 0.00 0.12 -0.01 -0.01 -0.12 0.00 0.00 0.10 -0.01 -0.01 -0.07 0.00 0.01 0.21 -0.01 -0.02 -0.15 -0.01 -0.01 -0.10 -0.01 -0.00 -0.07 0.17 0.01 0.03 0.32 0.05 -0.03 0.18 -0.03 0.20 0.15 0.02 -0.06 -0.16 -0.02 0.04 -0.09 -0.04 -0.05 -0.15 0.06 0.24 -0.35 -0.09 0.00 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 -0.01 -0.01 0.00 -0.04 -0.07 -0.00 -0.01 -0.02 -0.05 -0.14 -0.17 -0.03 -0.02 -0.08 0.14 0.06 0.12 -0.04 0.08 0.13 0.06 0.09 0.16 -0.09 0.08 0.16 -0.07 -0.05 -0.07 0.01 -0.05 -0.05 0.00 -0.07 -0.04 -0.02 -0.04 -0.04 0.03 -0.07 -0.02 -0.02 -0.09 -0.04 -0.03 -0.03 -0.03 0.01 -0.02 -0.05 0.05 -0.05 -0.02 -0.02 -0.01 -0.02 0.03 0.00 -0.06 -0.01 0.03 0.15 -0.02 -0.12 0.05 -0.01 0.01 0.40 -0.05 0.27 0.08 -0.01 -0.01 0.13 -0.00 0.11 0.10 0.01 -0.02 0.25 0.01 -0.07 0.11 -0.02 -0.06 0.06 -0.01 -0.01 -0.11 -0.00 -0.13 0.10 0.01 0.18 -0.05 0.05 0.17 0.03 0.19 0.31 -0.06 0.05 0.24 -0.10 -0.03 0.09 -0.08 -0.01 0.28 -0.23 0.00 -0.08 -0.17 0.00 0.15 0.12 -0.03 0.00 0.08 0.01 -0.00 0.06 0.00 0.03 0.03 -0.01 -0.03 0.04 0.00 0.02 -0.01 -0.01 0.06 0.05 -0.01 -0.03 0.00 -0.00 -0.05 0.06 0.01 0.00 -0.02 -0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.05 0.04 -0.00 -0.21 -0.18 -0.00 0.02 0.40 -0.12 0.40 -0.06 0.12 0.01 -0.00 -0.00 -0.14 0.04 0.10 0.02 -0.17 -0.10 0.16 0.12 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.03 -0.06 0.03 0.02 0.00 -0.05 -0.16 -0.15 -0.00 0.01 -0.08 0.18 -0.03 -0.05 -0.01 -0.29 0.15 -0.03 0.25 0.04 0.04 -0.10 -0.37 -0.07 -0.01 0.04 -0.03 -0.01 0.03 -0.01 0.01 0.02 -0.00 -0.02 0.03 -0.01 0.01 -0.01 0.01 0.03 0.03 0.00 -0.02 0.00 0.00 -0.03 0.04 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.00 0.16 0.10 -0.01 0.02 -0.19 0.09 -0.17 0.04 -0.07 0.04 0.06 -0.01 0.43 -0.05 -0.21 0.01 0.47 0.17 -0.28 -0.21 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.03 -0.00 -0.03 0.03 0.05 0.04 -0.03 -0.10 -0.09 0.01 0.05 -0.06 0.14 -0.02 -0.06 0.00 -0.21 0.07 -0.03 0.20 -0.01 0.06 -0.06 -0.32 -0.05 -0.00 -0.10 0.02 0.00 -0.07 0.01 -0.04 -0.04 0.00 0.03 -0.06 -0.00 -0.03 0.01 -0.01 -0.07 -0.06 0.01 0.03 -0.01 -0.00 0.06 -0.08 -0.01 -0.01 0.02 0.01 0.07 0.01 -0.02 -0.00 0.01 -0.02 -0.06 0.02 -0.00 0.04 0.13 0.02 -0.04 -0.13 0.03 -0.21 0.06 -0.07 -0.05 -0.01 0.02 -0.20 0.03 0.09 -0.04 -0.16 -0.02 0.05 0.09 0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.10 0.05 -0.01 0.17 0.20 -0.05 0.02 0.04 -0.02 0.24 -0.05 0.04 0.02 0.04 -0.01 -0.31 0.32 0.08 0.46 0.21 0.03 -0.03 -0.36 -0.14 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.06 -0.01 0.01 0.03 -0.01 0.06 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AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.439,.406,.2168;1.5193,.2977,.1824;2.3247,1.4244,.0604;2.0869,-.9752,.2625;3.7274,1.3494,.0088;1.8564,2.4035,.002;3.4687,-1.1047,.2191;1.4606,-1.8559,.358;4.233,.0512,.0945;3.9298,-2.087,.2788;4.6833,2.6648,-.1998;6.1959,-.6237,-1.2445;5.7454,-.0639,-2.0629;7.2825,-.5358,-1.2823;5.9014,-1.6723,-1.3045;6.3182,-.683,1.2246;6.0449,-1.738,1.2619;7.4026,-.584,1.1605;5.9466,-.1714,2.1116;5.7068,-.0475,.0323;5.8564,2.3833,.2044;5.9626,.9836,.0531;4.1794,3.9323,.692;3.1943,4.2979,.3657;4.0928,3.7045,1.7629;4.8672,4.7829,.5977;4.7808,3.0194,-1.7961;5.4322,3.885,-1.9761;5.1672,2.1983,-2.4187;3.7921,3.2746,-2.2036; Gaussian 16 GINC-IRENE3270 ZOUBRITL Me_Me-H2 ES64L-G16RevC.01 23-Mar-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 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.439,.406,.2168;1.5193,.2977,.1824;2.3247,1.4244,.0604;2.0869,-.9752,.2625;3.7274,1.3494,.0088;1.8564,2.4035,.002;3.4687,-1.1047,.2191;1.4606,-1.8559,.358;4.233,.0512,.0945;3.9298,-2.087,.2788;4.6833,2.6648,-.1998;6.1959,-.6237,-1.2445;5.7454,-.0639,-2.0629;7.2825,-.5358,-1.2823;5.9014,-1.6723,-1.3045;6.3182,-.683,1.2246;6.0449,-1.738,1.2619;7.4026,-.584,1.1605;5.9466,-.1714,2.1116;5.7068,-.0475,.0323;5.8564,2.3833,.2044;5.9626,.9836,.0531;4.1794,3.9323,.692;3.1943,4.2979,.3657;4.0928,3.7045,1.7629;4.8672,4.7829,.5977;4.7808,3.0194,-1.7961;5.4322,3.885,-1.9761;5.1672,2.1983,-2.4187;3.7921,3.2746,-2.2036; NProcShared=64 Mem=60GB OldChk=Me_Me-H2_DZ.chk Chk=Me_Me-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00200 0.00238 0.00254 0.00289 0.00681 0.01638 0.01705 0.01806 0.01920 0.02192 0.02563 0.02711 0.02732 0.02902 0.03051 0.03469 0.03575 0.03935 0.04030 0.04090 0.04262 0.04757 0.04781 0.04844 0.04865 0.04904 0.05566 0.06899 0.09775 0.09892 0.10522 0.10706 0.11171 0.11247 0.11562 0.11876 0.12381 0.12684 0.13357 0.13383 0.13890 0.14813 0.15134 0.15302 0.15436 0.17292 0.17445 0.17933 0.18184 0.19395 0.19478 0.19900 0.20791 0.20956 0.22157 0.23391 0.25419 0.28436 0.32682 0.32780 0.32985 0.33238 0.33420 0.33519 0.33802 0.33975 0.35240 0.35380 0.35459 0.35603 0.35795 0.36113 0.36226 0.36298 0.36403 0.36550 0.36872 0.39173 0.42966 0.46988 0.49096 0.52027 0.75172 -3.04138603e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.05039 2.62345 2.63430 2.65379 2.05135 2.62007 2.04787 2.63296 3.09591 2.62487 2.05109 2.79254 2.39902 3.07615 3.09465 2.05581 2.05937 2.05922 2.80275 2.05831 2.05948 2.05677 2.80146 1.99762 2.07775 2.07457 2.07355 2.07418 2.07768 2.07683 2.09203 2.08706 2.10409 2.13773 2.07643 2.06903 2.08013 2.10664 2.09642 1.99407 2.14441 2.14374 2.06413 2.09805 2.12100 2.18621 2.00766 2.08929 1.89623 1.95604 1.90692 1.85961 1.88027 1.96170 1.92299 1.91895 1.88845 1.92257 1.90222 1.90818 1.91758 1.91916 1.91532 1.92251 1.89940 1.88955 1.97357 1.98679 1.75072 1.96935 1.89276 1.87223 1.95251 1.97647 1.94019 1.86448 1.85418 1.86919 1.94456 1.99383 1.93352 1.86330 1.86620 1.85542 -3.13986 0.00173 0.00298 -3.13861 -3.14010 0.00078 0.00025 3.14112 -0.00342 3.09202 3.13817 -0.04957 -0.00267 -3.14136 3.13964 0.00095 0.00087 3.13435 -3.09460 0.03888 2.76318 0.71304 -1.47305 -0.42849 -2.47862 1.61846 0.00214 -3.13099 3.14080 0.00766 -1.90307 2.10252 0.10900 1.23090 -1.04670 -3.04022 -1.14272 0.96546 3.07072 3.06856 -1.10644 0.99882 1.01291 3.12110 -1.05683 -3.11922 -1.00595 1.08872 -1.06222 1.05105 -3.13746 0.98115 3.09442 -1.09409 0.90524 -3.09162 -1.02012 2.99636 -1.00049 1.07101 -1.18446 1.10187 -3.10982 1.17850 -1.10118 3.09858 -3.00583 0.99767 -1.08575 -0.91627 3.08723 1.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 2.05039 2.62346 2.63430 2.65379 2.05135 2.62007 2.04787 2.63296 3.09591 2.62487 2.05109 2.79254 2.39902 3.07615 3.09465 2.05581 2.05937 2.05922 2.80275 2.05831 2.05948 2.05677 2.80147 1.99762 2.07775 2.07457 2.07355 2.07418 2.07769 2.07683 2.09203 2.08706 2.10409 2.13773 2.07643 2.06903 2.08013 2.10664 2.09642 1.99407 2.14442 2.14373 2.06413 2.09805 2.12100 2.18621 2.00766 2.08929 1.89622 1.95604 1.90692 1.85961 1.88027 1.96170 1.92299 1.91895 1.88845 1.92257 1.90222 1.90818 1.91758 1.91916 1.91532 1.92251 1.89940 1.88955 1.97357 1.98679 1.75072 1.96935 1.89276 1.87222 1.95252 1.97648 1.94019 1.86448 1.85418 1.86919 1.94456 1.99383 1.93352 1.86330 1.86620 1.85542 -3.13986 0.00173 0.00298 -3.13861 -3.14009 0.00078 0.00025 3.14113 -0.00342 3.09203 3.13817 -0.04957 -0.00267 -3.14136 3.13964 0.00095 0.00087 3.13435 -3.09460 0.03889 2.76316 0.71302 -1.47307 -0.42851 -2.47864 1.61845 0.00214 -3.13099 3.14079 0.00766 -1.90309 2.10249 0.10898 1.23088 -1.04672 -3.04024 -1.14273 0.96545 3.07072 3.06856 -1.10644 0.99882 1.01291 3.12109 -1.05683 -3.11922 -1.00595 1.08872 -1.06223 1.05104 -3.13747 0.98114 3.09441 -1.09410 0.90524 -3.09161 -1.02011 2.99637 -1.00049 1.07101 -1.18446 1.10187 -3.10981 1.17850 -1.10118 3.09858 -3.00583 0.99767 -1.08575 -0.91627 3.08723 1.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000072 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.954653e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.4778 1.2695 1.6278 1.6376 1.0879 1.0898 1.0897 1.4832 1.0892 1.0898 1.0884 1.4825 1.0571 1.0995 1.0978 1.0973 1.0976 1.0995 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8646 119.5798 120.5555 122.483 118.9704 118.5466 119.1826 120.7015 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5244 125.2607 115.0303 119.7074 108.6459 112.073 109.2583 106.5476 107.7313 112.397 110.1794 109.948 108.2003 110.1554 108.9889 109.3308 109.8691 109.9598 109.7398 110.1515 108.8276 108.2632 113.0772 113.8349 100.3086 112.8355 108.447 107.2707 111.8708 113.2436 111.1646 106.827 106.2369 107.0965 111.4151 114.2381 110.7823 106.7595 106.9254 106.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 -179.9006 0.0992 0.1709 -179.8292 -179.9142 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.84 -0.1528 -179.9866 179.8882 0.0544 0.0497 179.585 -177.3074 2.2279 158.3185 40.8544 -84.3998 -24.5505 -142.0146 92.7312 0.1228 -179.3924 179.9543 0.4391 -109.0378 120.4655 6.2452 70.5253 -59.9713 -174.1917 -65.4732 55.3167 175.9394 175.8156 -63.3944 57.2282 58.0356 178.8256 -60.5517 -178.7181 -57.6365 62.3792 -60.8608 60.2208 -179.7635 56.2157 177.2973 -62.6869 51.8662 -177.1367 -58.4484 171.6788 -57.3241 61.3643 -67.8648 63.1323 -178.1794 67.5233 -63.093 177.5358 -172.2213 57.1624 -62.2089 -52.4984 176.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.086252 0.000000 2.148831 1.390317 0.000000 2.150691 1.396024 2.419763 0.000000 3.427411 2.451952 1.405712 2.856387 0.000000 2.458718 2.140196 1.086837 3.396487 2.147501 0.000000 3.385504 2.401778 2.780368 1.388525 2.476608 3.867025 0.000000 2.485896 2.161538 3.405210 1.084948 3.941330 4.292493 2.148537 0.000000 3.812596 2.726378 2.351338 2.384832 1.395790 3.345146 1.391339 3.375347 0.000000 4.290126 3.392229 3.867110 2.152394 3.452939 4.953817 1.086821 2.481309 2.167490 0.000000 4.825944 3.969886 2.677542 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0.00347 0.27021 0.46967 0.00463 -0.00187 0.00533 0.00629 0.01005 1.09540 0.89599 0.25837 0.28088 0.24738 0.85869 0.60802 0.63993 0.58922 0.66706 0.37737 0.43256 0.36563 -0.40655 -0.02594 -0.01978 -0.04766 0.00931 0.00907 0.00579 0.00882 0.00502 0.26017 0.57876 0.28540 -0.08544 0.00554 0.00321 0.00288 0.24444 0.37861 0.07385 -0.00778 0.00752 0.03754 0.00539 1.10432 0.88494 0.20774 0.22003 0.21223 0.72977 0.49077 0.51861 0.50054 0.51007 0.35106 0.37890 0.35128 0.07601 0.00935 -0.01087 -0.00919 0.01340 0.00268 0.00272 0.00506 0.01058 0.27028 0.49167 0.10060 -0.00627 0.01077 0.00676 0.00622 0.27088 0.48916 0.09488 -0.00935 0.00533 0.00629 0.01186 0.27051 0.48898 0.08695 -0.00677 0.00809 0.01000 0.00548 1.10434 0.88490 0.20647 0.20576 0.22578 0.73268 0.48764 0.48503 0.53201 0.49691 0.34754 0.34210 0.38106 0.10709 0.02877 0.00183 -0.02813 0.00459 0.00773 0.00857 0.00505 0.00880 0.27044 0.48753 0.09002 0.01144 0.00746 0.00958 0.00649 0.27173 0.49599 0.12999 0.00341 0.00608 0.00911 0.00869 0.26995 0.48827 0.08171 -0.00928 0.01079 0.00543 0.00725 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.221362 -0.325998 -0.196968 -0.484097 0.204692 0.199212 -0.181706 0.227528 -0.006945 0.193366 -0.302735 -0.378148 0.199505 0.208189 0.207948 -0.373486 0.197891 0.210366 0.235678 0.145404 -0.050527 0.260426 -0.560017 0.119965 0.130942 0.136750 -0.576533 0.117043 0.075013 0.145880 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.352212 -0.342276 -0.335949 -0.327740 -0.305725 0.031771 0.046705 0.047250 0.052136 0.052647 1.094155 1.346472 1.166136 1.071278 1.196722 0.161593 0.803982 0.541948 0.150627 0.163215 4.691960514022D+02 3.5618 -8.7593 0.6880 9.4808 -34.0838 -97.2673 -80.4881 -43.3923 3.6478 0.8565 36.5292 -26.6542 -9.8750 -43.3923 3.6478 0.8565 -608.7658 -305.4662 23.0307 -420.4508 -290.1733 25.5662 -325.5287 -87.5755 6.4249 7.3994 -6641.8887 -2241.0122 -483.1364 -2025.5278 228.0095 -1295.0104 62.0067 160.4134 109.4713 -2337.4345 -1597.2301 -456.0625 70.1173 54.5674 -376.7432 0 -471.4564958 5.677E-9 3.624E-6 27.1585964,-19.8167685,-7.3418279,-32.2611347,2.7120398,0.6368041 C01 [X(C10H18B1N1)] 1.4013069 -3.4461741 0.2706916 0.000000637 -0.000000754 0.000010180 0.000000217 -0.000000726 0.000007217 0.000000679 -0.000000115 0.000006092 0.000000721 -0.000000963 0.000004503 0.000000412 0.000000833 0.000002165 0.000000161 -0.000000059 0.000008320 0.000001443 -0.000001131 0.000000610 0.000001359 -0.000001069 0.000005235 0.000000951 -0.000000322 -0.000000338 0.000001487 -0.000000737 -0.000001750 0.000000080 0.000000061 0.000001146 -0.000002780 0.000001264 -0.000006106 -0.000005241 0.000002393 -0.000004699 -0.000002841 0.000001456 -0.000009047 -0.000002998 0.000001034 -0.000006358 0.000003755 -0.000001055 -0.000006733 0.000003942 -0.000001363 -0.000006861 0.000003739 -0.000000926 -0.000009359 0.000005921 -0.000001935 -0.000004970 0.000000716 0.000000598 -0.000003875 0.000000913 -0.000000672 -0.000002227 0.000000242 -0.000000038 -0.000004511 0.000001732 -0.000001200 0.000003706 0.000000697 -0.000000270 0.000006775 0.000004572 -0.000001769 0.000003896 0.000001502 -0.000000480 0.000002689 -0.000004992 0.000001748 0.000001837 -0.000005154 0.000001980 0.000000078 -0.000006132 0.000002297 -0.000001298 -0.000005740 0.000001923 0.000003683 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3267,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.03;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;6.1903,-.6268,-1.2531;5.7341,-.0748,-2.072;7.2753,-.5346,-1.296;5.9002,-1.6759,-1.3048;6.3202,-.6819,1.2135;6.0396,-1.7335,1.2547;7.4038,-.5902,1.142;5.958,-.1657,2.1006;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9676,.978,.0447;4.1591,3.9417,.6819;3.1801,4.3004,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2028; Gaussian 16 GINC-IRENE3270 ZOUBRITL Me_Me-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.4/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3267,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.03;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;6.1903,-.6268,-1.2531;5.7341,-.0748,-2.072;7.2753,-.5346,-1.296;5.9002,-1.6759,-1.3048;6.3202,-.6819,1.2135;6.0396,-1.7335,1.2547;7.4038,-.5902,1.142;5.958,-.1657,2.1006;5.7066,-.0461,.0231;5.8465,2.3936,.2404;5.9676,.978,.0447;4.1591,3.9417,.6819;3.1801,4.3003,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2028; Me_Me-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.4778 1.2695 1.6278 1.6376 1.0879 1.0898 1.0897 1.4832 1.0892 1.0898 1.0884 1.4825 1.0571 1.0995 1.0978 1.0973 1.0976 1.0995 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8646 119.5798 120.5555 122.483 118.9704 118.5466 119.1826 120.7015 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5244 125.2607 115.0303 119.7074 108.6459 112.073 109.2583 106.5476 107.7313 112.397 110.1794 109.948 108.2003 110.1554 108.9889 109.3308 109.8691 109.9598 109.7398 110.1515 108.8276 108.2632 113.0772 113.8349 100.3086 112.8355 108.447 107.2707 111.8708 113.2436 111.1646 106.827 106.2369 107.0965 111.4151 114.2381 110.7823 106.7595 106.9254 106.3079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 -179.9006 0.0992 0.1709 -179.8292 -179.9142 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.84 -0.1528 -179.9866 179.8882 0.0544 0.0497 179.585 -177.3074 2.2279 158.3185 40.8544 -84.3998 -24.5505 -142.0146 92.7312 0.1228 -179.3924 179.9543 0.4391 -109.0378 120.4655 6.2452 70.5253 -59.9713 -174.1917 -65.4732 55.3167 175.9394 175.8156 -63.3944 57.2282 58.0356 178.8256 -60.5517 -178.7181 -57.6365 62.3792 -60.8608 60.2208 -179.7635 56.2157 177.2973 -62.6869 51.8662 -177.1367 -58.4484 171.6788 -57.3241 61.3643 -67.8648 63.1323 -178.1794 67.5233 -63.093 177.5358 -172.2213 57.1624 -62.2089 -52.4984 176.8853 57.514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00200 0.00240 0.00245 0.00290 0.00674 0.01625 0.01706 0.01763 0.01920 0.02169 0.02529 0.02670 0.02726 0.02914 0.03059 0.03450 0.03545 0.03866 0.03963 0.04042 0.04153 0.04683 0.04693 0.04748 0.04766 0.04819 0.05535 0.06793 0.09654 0.09781 0.10168 0.10348 0.11011 0.11042 0.11349 0.11695 0.12236 0.12504 0.13182 0.13206 0.13725 0.14579 0.14976 0.15181 0.15397 0.17189 0.17328 0.17814 0.18022 0.19323 0.19427 0.19782 0.20621 0.20746 0.21904 0.23175 0.25103 0.28496 0.32201 0.32289 0.32446 0.32619 0.32793 0.33054 0.33326 0.33465 0.34798 0.34877 0.34941 0.35055 0.35238 0.35641 0.35772 0.35793 0.35940 0.36049 0.36338 0.38442 0.42043 0.46116 0.48188 0.51402 0.73452 Angle between quadratic step and forces= 77.18 degrees. 1 2 0.00001767 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.05039 2.62345 2.63430 2.65379 2.05135 2.62007 2.04787 2.63296 3.09591 2.62487 2.05109 2.79254 2.39902 3.07615 3.09465 2.05581 2.05937 2.05922 2.80275 2.05831 2.05948 2.05677 2.80146 1.99762 2.07775 2.07457 2.07355 2.07418 2.07768 2.07683 2.09203 2.08706 2.10409 2.13773 2.07643 2.06903 2.08013 2.10664 2.09642 1.99407 2.14441 2.14374 2.06413 2.09805 2.12100 2.18621 2.00766 2.08929 1.89623 1.95604 1.90692 1.85961 1.88027 1.96170 1.92299 1.91895 1.88845 1.92257 1.90222 1.90818 1.91758 1.91916 1.91532 1.92251 1.89940 1.88955 1.97357 1.98679 1.75072 1.96935 1.89276 1.87223 1.95251 1.97647 1.94019 1.86448 1.85418 1.86919 1.94456 1.99383 1.93352 1.86330 1.86620 1.85542 -3.13986 0.00173 0.00298 -3.13861 -3.14010 0.00078 0.00025 3.14112 -0.00342 3.09202 3.13817 -0.04957 -0.00267 -3.14136 3.13964 0.00095 0.00087 3.13435 -3.09460 0.03888 2.76318 0.71304 -1.47305 -0.42849 -2.47862 1.61846 0.00214 -3.13099 3.14080 0.00766 -1.90307 2.10252 0.10900 1.23090 -1.04670 -3.04022 -1.14272 0.96546 3.07072 3.06856 -1.10644 0.99882 1.01291 3.12110 -1.05683 -3.11922 -1.00595 1.08872 -1.06222 1.05105 -3.13746 0.98115 3.09442 -1.09409 0.90524 -3.09162 -1.02012 2.99636 -1.00049 1.07101 -1.18446 1.10187 -3.10982 1.17850 -1.10118 3.09858 -3.00583 0.99767 -1.08575 -0.91627 3.08723 1.00381 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.05039 2.62346 2.63430 2.65379 2.05135 2.62007 2.04787 2.63296 3.09591 2.62487 2.05109 2.79254 2.39902 3.07615 3.09465 2.05581 2.05937 2.05922 2.80275 2.05831 2.05948 2.05677 2.80147 1.99762 2.07775 2.07457 2.07355 2.07418 2.07769 2.07683 2.09203 2.08706 2.10409 2.13773 2.07643 2.06903 2.08013 2.10664 2.09642 1.99407 2.14442 2.14373 2.06413 2.09805 2.12100 2.18621 2.00766 2.08929 1.89622 1.95604 1.90692 1.85961 1.88027 1.96170 1.92299 1.91896 1.88845 1.92257 1.90222 1.90818 1.91758 1.91916 1.91532 1.92251 1.89940 1.88955 1.97357 1.98679 1.75072 1.96935 1.89276 1.87222 1.95252 1.97648 1.94019 1.86448 1.85418 1.86919 1.94456 1.99384 1.93352 1.86330 1.86620 1.85542 -3.13986 0.00173 0.00298 -3.13861 -3.14009 0.00078 0.00025 3.14113 -0.00342 3.09203 3.13817 -0.04957 -0.00267 -3.14136 3.13964 0.00095 0.00087 3.13435 -3.09460 0.03889 2.76316 0.71302 -1.47307 -0.42850 -2.47864 1.61845 0.00214 -3.13099 3.14079 0.00766 -1.90309 2.10249 0.10898 1.23088 -1.04672 -3.04024 -1.14273 0.96545 3.07072 3.06856 -1.10644 0.99882 1.01291 3.12109 -1.05683 -3.11922 -1.00595 1.08872 -1.06223 1.05104 -3.13747 0.98114 3.09441 -1.09410 0.90524 -3.09161 -1.02011 2.99637 -1.00049 1.07101 -1.18446 1.10187 -3.10981 1.17850 -1.10118 3.09858 -3.00583 0.99767 -1.08575 -0.91627 3.08723 1.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000071 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.025750e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.4778 1.2695 1.6278 1.6376 1.0879 1.0898 1.0897 1.4832 1.0892 1.0898 1.0884 1.4825 1.0571 1.0995 1.0978 1.0973 1.0976 1.0995 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 28 29 30 29 30 30 119.8646 119.5798 120.5555 122.483 118.9704 118.5466 119.1826 120.7015 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5244 125.2607 115.0303 119.7074 108.6459 112.073 109.2583 106.5476 107.7313 112.397 110.1794 109.948 108.2003 110.1554 108.9889 109.3308 109.8691 109.9598 109.7398 110.1515 108.8276 108.2632 113.0772 113.8349 100.3086 112.8355 108.447 107.2707 111.8708 113.2436 111.1646 106.827 106.2369 107.0965 111.4151 114.2381 110.7823 106.7595 106.9254 106.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 27 27 27 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 27 21 23 27 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 -179.9006 0.0992 0.1709 -179.8292 -179.9142 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.84 -0.1528 -179.9866 179.8882 0.0544 0.0497 179.585 -177.3074 2.2279 158.3185 40.8544 -84.3998 -24.5505 -142.0146 92.7312 0.1228 -179.3924 179.9543 0.4391 -109.0378 120.4655 6.2452 70.5253 -59.9713 -174.1917 -65.4732 55.3167 175.9394 175.8156 -63.3944 57.2282 58.0356 178.8256 -60.5517 -178.7181 -57.6365 62.3792 -60.8608 60.2208 -179.7635 56.2157 177.2973 -62.6869 51.8662 -177.1367 -58.4484 171.6788 -57.3241 61.3643 -67.8648 63.1323 -178.1794 67.5233 -63.093 177.5358 -172.2213 57.1624 -62.2089 -52.4984 176.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085020 0.000000 2.145856 1.388271 0.000000 2.147977 1.394010 2.416244 0.000000 3.422735 2.448155 1.404323 2.851185 0.000000 2.454360 2.136709 1.085527 3.391425 2.146499 0.000000 3.380769 2.398002 2.775851 1.386482 2.470866 3.861182 0.000000 2.482936 2.158757 3.400602 1.083686 3.934867 4.286307 2.145804 0.000000 3.808984 2.723997 2.349633 2.382383 1.393301 3.342534 1.389019 3.371474 0.000000 4.283323 3.386513 3.861180 2.148206 3.446437 4.946555 1.085390 2.476346 2.164256 0.000000 4.819919 3.964742 2.674534 4.488538 1.638286 2.844248 3.975886 5.572116 2.664604 4.828004 0.000000 6.024891 4.973535 4.573364 4.384147 3.405060 5.441167 3.125415 5.138246 2.470158 3.086163 3.776772 0.000000 5.790583 4.796491 4.299590 4.418480 3.229931 5.058821 3.374871 5.220570 2.636585 3.568303 3.490701 1.087889 0.000000 7.063488 6.000404 5.497537 5.431286 4.227339 6.304483 4.131814 6.181124 3.394740 4.002096 4.267235 1.089773 1.785790 0.000000 6.039891 5.031119 4.930386 4.179086 3.954046 5.896979 2.922007 4.737590 2.779122 2.550562 4.647325 1.089694 1.783205 1.787009 0.000000 6.056402 5.001976 4.656736 4.345586 3.503977 5.553419 3.050111 5.067812 2.480327 2.929212 3.981480 2.470640 3.392189 2.689109 2.739837 0.000000 6.078076 5.066004 5.015857 4.143312 4.047535 6.009303 2.845097 4.664253 2.794445 2.357895 4.824635 2.745238 3.729832 3.077329 2.563959 1.089212 0.000000 7.089588 6.023116 5.565840 5.399613 4.305868 6.400290 4.074474 6.122382 3.400823 3.882061 4.447072 2.685204 3.658335 2.441937 3.070258 1.089829 1.783537 0.000000 5.849942 4.850244 4.451431 4.358113 3.406524 5.263640 3.260668 5.107541 2.655981 3.341435 3.856658 3.393235 4.179663 3.661717 3.725786 1.088398 1.783355 1.785949 0.000000 5.286354 4.201466 3.687384 3.740349 2.422252 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3.186206 2.338389 3.589170 4.065835 4.736555 5.413238 5.001857 5.123180 3.321980 2.718775 2.822611 3.691129 3.998091 4.567278 3.979812 1.099463 1.763383 0.000000 5.039682 4.440800 3.279806 5.186093 2.927192 3.088982 4.989533 6.173733 3.959288 5.878031 2.273057 4.647149 3.843654 5.209451 5.426799 5.781855 6.462940 6.231659 5.899087 4.406484 3.291076 3.854649 2.985396 2.816166 3.990697 3.351599 1.099010 1.764915 1.759328 0.000000 0.9937377 0.8701152 0.5754391 1 -471.456495768 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.66D-14 1.08D-09 XBig12= 7.64D+01 3.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.66D-14 1.08D-09 XBig12= 6.94D+00 3.51D-01. 90 vectors produced by pass 2 Test12= 1.66D-14 1.08D-09 XBig12= 1.34D-01 4.39D-02. 90 vectors produced by pass 3 Test12= 1.66D-14 1.08D-09 XBig12= 1.18D-03 4.44D-03. 90 vectors produced by pass 4 Test12= 1.66D-14 1.08D-09 XBig12= 9.24D-06 2.85D-04. 90 vectors produced by pass 5 Test12= 1.66D-14 1.08D-09 XBig12= 6.40D-08 2.01D-05. 89 vectors produced by pass 6 Test12= 1.66D-14 1.08D-09 XBig12= 4.03D-10 1.54D-06. 26 vectors produced by pass 7 Test12= 1.66D-14 1.08D-09 XBig12= 2.21D-12 1.23D-07. 3 vectors produced by pass 8 Test12= 1.66D-14 1.08D-09 XBig12= 1.12D-14 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 658 with 93 vectors. Isotropic polarizability for W= 0.000000 164.83 Bohr**3. 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27252 0.49532 0.02899 -0.04252 0.01433 0.00432 0.00568 1.10443 0.88468 0.23234 0.23932 0.16540 0.75654 0.52297 0.53448 0.42554 0.45231 0.24359 0.15121 0.36432 0.16831 0.06556 -0.06341 0.01938 0.00383 0.00373 0.01143 0.02337 0.01667 1.10444 0.88470 0.23670 0.23265 0.16634 0.75623 0.53000 0.52537 0.42595 0.46091 0.19071 0.24442 0.36899 -0.19135 0.03608 0.12464 0.04107 0.00376 0.00825 0.00501 0.01874 0.02337 1.10438 0.88474 0.23383 0.23428 0.17185 0.75270 0.52514 0.52662 0.43977 0.45111 0.19185 0.23261 0.37152 0.22004 -0.00236 0.06640 0.02116 0.00376 0.00890 0.00616 0.01790 0.02174 1.10460 0.88460 0.23706 0.23982 0.14458 0.76618 0.53839 0.54607 0.37889 0.45780 0.21926 0.18739 0.30857 -0.11987 -0.06447 -0.02758 -0.06450 0.00388 0.00897 0.00998 0.02051 0.01519 0.27324 0.48648 0.05184 -0.03524 0.00576 0.01317 0.00554 1.10436 0.88468 0.23913 0.22956 0.17411 0.75187 0.53244 0.51589 0.44294 0.43739 0.18773 0.20348 0.37820 0.00765 -0.00968 0.01354 0.03072 0.00403 0.01107 0.00571 0.01548 0.02142 0.27236 0.49347 0.02559 -0.04369 0.00768 0.01090 0.00617 1.10447 0.88463 0.17907 0.25316 0.19763 0.75199 0.44400 0.55056 0.49282 0.42804 0.06965 0.20413 0.40556 0.04353 0.15330 -0.22354 -0.01917 0.00604 0.00757 0.01277 0.03634 0.02441 0.27204 0.49123 0.04817 -0.03006 0.00613 0.01292 0.00619 1.13193 0.85517 0.14862 0.16544 0.17224 0.58516 0.34523 0.38184 0.39627 0.23821 0.17284 0.12779 0.14026 0.18699 0.03281 0.07733 0.02865 0.03124 0.01677 0.02289 0.01947 0.02559 1.10438 0.88482 0.22604 0.22302 0.18807 0.74160 0.53408 0.52926 0.46503 0.51344 0.31775 0.30879 0.18891 0.11152 0.02777 -0.00929 -0.03401 0.01547 0.00979 0.01272 0.01400 0.00500 0.27027 0.46727 0.02006 0.02061 0.00618 0.00701 0.00910 0.27131 0.47438 0.02656 -0.00212 0.01356 0.00474 0.00338 0.27167 0.47164 0.02362 0.00351 0.00528 0.01290 0.00344 1.10437 0.88484 0.22179 0.22138 0.19442 0.74011 0.52618 0.52593 0.47672 0.51907 0.30906 0.30291 0.21053 0.09295 0.02750 -0.01268 -0.02856 0.01421 0.01023 0.01264 0.01451 0.00536 0.27182 0.47138 0.02937 0.00771 0.00517 0.01297 0.00369 0.27118 0.47494 0.02212 -0.00028 0.01353 0.00467 0.00347 0.27021 0.46967 0.00463 -0.00187 0.00533 0.00629 0.01005 1.09540 0.89599 0.25837 0.28088 0.24738 0.85869 0.60802 0.63993 0.58922 0.66706 0.37737 0.43256 0.36563 -0.40655 -0.02594 -0.01978 -0.04766 0.00931 0.00907 0.00579 0.00882 0.00502 0.26017 0.57876 0.28540 -0.08544 0.00554 0.00321 0.00288 0.24444 0.37861 0.07385 -0.00778 0.00752 0.03754 0.00539 1.10432 0.88494 0.20774 0.22003 0.21223 0.72977 0.49077 0.51861 0.50054 0.51007 0.35106 0.37890 0.35128 0.07601 0.00935 -0.01087 -0.00919 0.01340 0.00268 0.00272 0.00506 0.01058 0.27028 0.49167 0.10060 -0.00627 0.01077 0.00676 0.00622 0.27088 0.48916 0.09488 -0.00935 0.00533 0.00629 0.01186 0.27051 0.48898 0.08695 -0.00677 0.00809 0.01000 0.00548 1.10434 0.88490 0.20647 0.20576 0.22578 0.73268 0.48764 0.48503 0.53201 0.49691 0.34754 0.34210 0.38106 0.10709 0.02877 0.00183 -0.02813 0.00459 0.00773 0.00857 0.00505 0.00880 0.27044 0.48753 0.09002 0.01144 0.00746 0.00958 0.00649 0.27173 0.49599 0.12999 0.00341 0.00608 0.00911 0.00869 0.26995 0.48827 0.08171 -0.00928 0.01079 0.00543 0.00725 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.221362 -0.325998 -0.196968 -0.484097 0.204692 0.199212 -0.181706 0.227528 -0.006945 0.193366 -0.302735 -0.378148 0.199505 0.208189 0.207948 -0.373486 0.197891 0.210366 0.235678 0.145404 -0.050527 0.260426 -0.560017 0.119965 0.130942 0.136750 -0.576533 0.117043 0.075013 0.145880 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 27 C C C C C C B C C N C C -0.104636 0.002244 -0.256569 0.204692 0.011660 -0.006945 -0.353261 0.237494 0.270449 0.405830 -0.172360 -0.238597 -0.00000 180.654 0.825 187.294 -5.330 -6.444 126.554 169.614 -0.983 172.855 -2.285 -4.386 123.342 -14.5896 0.0001 0.0002 0.0005 10.1883 12.4227 47.2168 74.8248 96.5529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8968 74.8191 96.5070 136.7702 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