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) 148.9167 0 1 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5499,-.5376,.3656;-.7204,-1.5418,.8261;-.3543,-2.2641,1.5353;-2.0002,-1.2973,.358;.1064,-.6597,.2135;-.527,.1297,-.609;-1.7756,-.272,-.5029;-2.485,.1926,-1.0532;2.0323,-1.4187,-.0555;1.8684,.3548,-.1667;1.7877,-.4485,1.4243;-3.4537,-1.9275,.6551;-3.4329,-3.5466,.4331;-3.9015,-1.5911,2.1932;-4.7684,-4.1682,.8613;-5.2158,-2.3021,2.5402;-5.1306,-3.8137,2.3069;-4.7577,-5.2601,.7467;-5.5639,-3.7948,.2016;-5.5118,-2.1112,3.5801;-6.0194,-1.8971,1.9096;-6.0807,-4.2878,2.5808;-4.3678,-4.2343,2.978;-4.2262,-1.3853,-.1465;-4.0098,-.5116,2.3689;-3.1276,-1.9356,2.9006;-2.6322,-4.007,1.0375;-3.2174,-3.8206,-.6091; g09 Output=QHBcyclo-H2_NBO.log NProcShared=3 Mem=12GB Chk=QHBcyclo-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 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4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.16982 0.23549 0.23437 0.74136 0.43470 0.55669 0.55490 0.49829 0.11223 0.35071 0.33830 0.12105 -0.00730 0.01210 0.00451 0.01322 0.00828 0.00693 0.01850 0.00966 1.10436 0.88464 0.22593 0.20648 0.21028 0.75503 0.50882 0.48605 0.49740 0.49004 0.14885 0.24228 0.29488 0.52481 0.00165 0.03984 0.05628 0.00912 0.01791 0.01057 0.01248 0.02085 0.26813 0.47939 0.00927 -0.05114 0.00455 0.01072 0.01077 1.10478 0.88435 0.26158 0.17884 0.16880 0.78882 0.58621 0.43581 0.41892 0.50620 0.16091 0.17564 0.20281 0.01129 -0.29104 0.08480 0.02750 0.01340 0.01678 0.01425 0.02336 0.01380 1.09540 0.89596 0.26177 0.26296 0.26338 0.87231 0.60413 0.60369 0.60509 0.60250 0.31166 0.36720 0.39095 -0.33298 -0.06864 -0.08250 -0.07500 0.01229 0.01155 0.00682 0.01295 0.01266 1.09588 0.89545 0.21910 0.26714 0.25202 0.92927 0.52302 0.60423 0.57643 0.81868 0.14703 0.32483 0.32359 -0.06305 0.06574 0.04734 0.03191 0.01076 0.01185 0.00970 0.01141 0.01552 1.09535 0.89585 0.24482 0.27304 0.27754 0.86787 0.57445 0.62244 0.63158 0.62508 0.25475 0.40304 0.44671 -0.34281 0.20500 -0.00793 0.00743 0.00645 0.01157 0.00473 0.01126 0.01253 0.26403 0.38104 -0.10109 -0.02669 0.01401 0.01063 0.01295 0.27006 0.47126 0.02004 -0.00934 0.00502 0.01059 0.00642 0.26935 0.46816 0.02334 0.00589 0.00380 0.01121 0.00711 0.27010 0.47243 0.03048 -0.00589 0.00350 0.00523 0.01337 1.13176 0.85516 0.15064 0.17413 0.17433 0.58575 0.35287 0.39465 0.39727 0.16742 0.09656 0.13619 0.15507 0.09585 -0.02180 0.05483 0.06693 0.02443 0.02009 0.02122 0.02311 0.02278 1.10436 0.88498 0.19897 0.22837 0.20595 0.73074 0.48180 0.54010 0.48701 0.49362 0.27611 0.36878 0.34117 -0.06978 -0.00731 -0.04101 0.05340 0.01016 0.00999 0.00758 0.00804 0.01099 1.10437 0.88498 0.20170 0.20590 0.22527 0.73141 0.48775 0.48774 0.53244 0.49162 0.27417 0.33667 0.37277 -0.06429 0.00159 0.05429 -0.03731 0.00762 0.01303 0.00563 0.01335 0.00721 1.10435 0.88506 0.21195 0.21296 0.20805 0.73479 0.51226 0.50486 0.50522 0.47265 0.26985 0.33240 0.24614 0.07721 -0.01493 0.03207 -0.02463 0.01347 0.01614 0.00686 0.01626 0.00812 1.10435 0.88506 0.21153 0.20751 0.21389 0.73489 0.50984 0.50676 0.50594 0.47278 0.28212 0.22376 0.34170 0.09124 -0.03983 -0.00278 0.04116 0.01266 0.01359 0.00783 0.01393 0.01280 1.10434 0.88502 0.21432 0.21020 0.21016 0.73497 0.50707 0.50919 0.50832 0.47865 0.34616 0.25075 0.26094 0.08164 0.03730 -0.01775 -0.02710 0.01209 0.01256 0.01211 0.01046 0.01206 0.27488 0.49197 0.07340 -0.00888 0.00468 0.01219 0.00467 0.27383 0.48600 0.07413 0.00160 0.00839 0.00559 0.00722 0.27484 0.49218 0.07217 -0.01034 0.00523 0.00478 0.01153 0.27381 0.48608 0.07482 0.00365 0.00835 0.00545 0.00740 0.27449 0.48973 0.06534 -0.01925 0.01048 0.00601 0.00509 0.27365 0.48809 0.08322 0.02302 0.00848 0.00542 0.00716 0.26014 0.53940 0.35080 -0.02142 0.00424 0.00278 0.00405 0.27311 0.49215 0.08985 -0.01290 0.00464 0.01187 0.00644 0.27232 0.49213 0.10588 -0.01485 0.00829 0.00537 0.00872 0.27225 0.49345 0.11089 -0.01045 0.00820 0.00729 0.00692 0.27307 0.49148 0.08990 -0.01682 0.00481 0.00671 0.01140 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.403053 -0.748555 0.268301 0.212203 0.365839 -0.117835 -0.120769 0.445105 0.225950 0.211132 0.210767 -0.079234 -0.324017 -0.337911 -0.331101 -0.350720 -0.353474 0.147095 0.143233 0.149609 0.140447 0.168109 0.110968 -0.139976 0.134839 0.122146 0.111447 0.139455 0.00000 alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.374182 -0.369988 -0.345432 -0.318410 -0.298963 0.011358 0.032655 0.050972 0.052073 0.059367 1.114735 1.382399 1.303614 1.074928 1.300220 1.950752 0.149245 0.150336 0.146772 0.243037 5.012956684789D+02 9.4552 3.5059 -1.4048 10.1817 -105.9597 -89.7146 -79.4387 -24.2899 13.4791 1.9451 -14.2554 1.9897 12.2656 -24.2899 13.4791 1.9451 755.5892 487.6452 -213.4357 264.5816 237.3078 -115.6987 220.2559 152.2115 -73.9338 -19.0716 -6085.2126 -2904.9271 -1009.7773 -2051.7460 1065.6470 -1890.8790 582.5355 930.8817 573.1786 -1611.0334 -1161.7400 -629.0029 273.7726 343.8035 -605.5461 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBcyclo-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-503.5293384 RMSD=8.495e-09 Dipole=3.7199695,1.3793367,-0.5527038 Quadrupole=-10.5985343,1.4793269,9.1192075,-18.0589733,10.0214098,1.4461105 PG=C01 [X(C8H16B1N3)] 0 1.549865 -0.537617 0.365654 0 -0.720412 -1.541841 0.82612 0 -0.354294 -2.264132 1.535352 0 -2.000159 -1.297308 0.357973 0 0.106363 -0.659732 0.213494 0 -0.527023 0.129734 -0.609008 0 -1.775575 -0.271989 -0.502881 0 -2.485013 0.192645 -1.053158 0 2.032323 -1.418702 -0.055536 0 1.868446 0.354814 -0.166718 0 1.787702 -0.448511 1.424246 0 -3.453674 -1.927485 0.655084 0 -3.432845 -3.546639 0.433092 0 -3.901473 -1.591128 2.193239 0 -4.768438 -4.168178 0.861304 0 -5.215844 -2.302081 2.540173 0 -5.130577 -3.813668 2.306889 0 -4.757732 -5.260078 0.746725 0 -5.563921 -3.794809 0.201641 0 -5.511847 -2.111226 3.58013 0 -6.019441 -1.897118 1.909609 0 -6.080694 -4.287824 2.580775 0 -4.367807 -4.234333 2.978014 0 -4.226229 -1.385246 -0.146485 0 -4.009827 -0.511566 2.36888 0 -3.127644 -1.935625 2.900567 0 -2.63215 -4.007052 1.037544 0 -3.217348 -3.820591 -0.609147 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 0 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5499,-.5376,.3657;-.7204,-1.5418,.8261;-.3543,-2.2641,1.5354;-2.0002,-1.2973,.358;.1064,-.6597,.2135;-.527,.1297,-.609;-1.7756,-.272,-.5029;-2.485,.1926,-1.0532;2.0323,-1.4187,-.0555;1.8684,.3548,-.1667;1.7877,-.4485,1.4242;-3.4537,-1.9275,.6551;-3.4328,-3.5466,.4331;-3.9015,-1.5911,2.1932;-4.7684,-4.1682,.8613;-5.2158,-2.3021,2.5402;-5.1306,-3.8137,2.3069;-4.7577,-5.2601,.7467;-5.5639,-3.7948,.2016;-5.5118,-2.1112,3.5801;-6.0194,-1.8971,1.9096;-6.0807,-4.2878,2.5808;-4.3678,-4.2343,2.978;-4.2262,-1.3852,-.1465;-4.0098,-.5116,2.3689;-3.1276,-1.9356,2.9006;-2.6322,-4.0071,1.0375;-3.2173,-3.8206,-.6091; NProcShared=3 Mem=12GB OldChk=QHBcyclo-H2_ESP.chk Chk=QHBcyclo-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 QHBcyclo-H2 NBO Structure from the checkpoint file: "QHBcyclo-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. C,0,1.549865,-0.537617,0.365654 C,0,-0.720412,-1.541841,0.82612 H,0,-0.354294,-2.264132,1.535352 C,0,-2.000159,-1.297308,0.357973 N,0,0.106363,-0.659732,0.213494 N,0,-0.527023,0.129734,-0.609008 N,0,-1.775575,-0.271989,-0.502881 H,0,-2.485013,0.192645,-1.053158 H,0,2.032323,-1.418702,-0.055536 H,0,1.868446,0.354814,-0.166718 H,0,1.787702,-0.448511,1.424246 B,0,-3.453674,-1.927485,0.655084 C,0,-3.432845,-3.546639,0.433092 C,0,-3.901473,-1.591128,2.193239 C,0,-4.768438,-4.168178,0.861304 C,0,-5.215844,-2.302081,2.540173 C,0,-5.130577,-3.813668,2.306889 H,0,-4.757732,-5.260078,0.746725 H,0,-5.563921,-3.794809,0.201641 H,0,-5.511847,-2.111226,3.58013 H,0,-6.019441,-1.897118,1.909609 H,0,-6.080694,-4.287824,2.580775 H,0,-4.367807,-4.234333,2.978014 H,0,-4.226229,-1.385246,-0.146485 H,0,-4.009827,-0.511566,2.36888 H,0,-3.127644,-1.935625,2.900567 H,0,-2.63215,-4.007052,1.037544 H,0,-3.217348,-3.820591,-0.609147 Recover connectivity data from disk. (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.16982 0.23549 0.23437 0.74136 0.43470 0.55669 0.55490 0.49829 0.11223 0.35071 0.33830 0.12105 -0.00730 0.01210 0.00451 0.01322 0.00828 0.00693 0.01850 0.00966 1.10436 0.88464 0.22593 0.20648 0.21028 0.75503 0.50882 0.48605 0.49740 0.49004 0.14885 0.24228 0.29488 0.52481 0.00165 0.03984 0.05628 0.00912 0.01791 0.01057 0.01248 0.02085 0.26813 0.47939 0.00927 -0.05114 0.00455 0.01072 0.01077 1.10478 0.88435 0.26158 0.17884 0.16880 0.78882 0.58621 0.43581 0.41892 0.50620 0.16091 0.17564 0.20281 0.01129 -0.29104 0.08480 0.02750 0.01340 0.01678 0.01425 0.02336 0.01380 1.09540 0.89596 0.26177 0.26296 0.26338 0.87231 0.60413 0.60369 0.60509 0.60250 0.31166 0.36720 0.39095 -0.33298 -0.06864 -0.08250 -0.07500 0.01229 0.01155 0.00682 0.01295 0.01266 1.09588 0.89545 0.21910 0.26714 0.25202 0.92927 0.52302 0.60423 0.57643 0.81868 0.14703 0.32483 0.32359 -0.06305 0.06574 0.04734 0.03191 0.01076 0.01185 0.00970 0.01141 0.01552 1.09535 0.89585 0.24482 0.27304 0.27754 0.86787 0.57445 0.62244 0.63158 0.62508 0.25475 0.40304 0.44671 -0.34281 0.20500 -0.00793 0.00743 0.00645 0.01157 0.00473 0.01126 0.01253 0.26403 0.38104 -0.10109 -0.02669 0.01401 0.01063 0.01295 0.27006 0.47126 0.02004 -0.00934 0.00502 0.01059 0.00642 0.26935 0.46816 0.02334 0.00589 0.00380 0.01121 0.00711 0.27010 0.47243 0.03048 -0.00589 0.00350 0.00523 0.01337 1.13176 0.85516 0.15064 0.17413 0.17433 0.58575 0.35287 0.39465 0.39727 0.16742 0.09656 0.13619 0.15507 0.09585 -0.02180 0.05483 0.06693 0.02443 0.02009 0.02122 0.02311 0.02278 1.10436 0.88498 0.19897 0.22837 0.20595 0.73074 0.48180 0.54010 0.48701 0.49362 0.27611 0.36878 0.34117 -0.06978 -0.00731 -0.04101 0.05340 0.01016 0.00999 0.00758 0.00804 0.01099 1.10437 0.88498 0.20170 0.20590 0.22527 0.73141 0.48775 0.48774 0.53244 0.49162 0.27417 0.33667 0.37277 -0.06429 0.00159 0.05429 -0.03731 0.00762 0.01303 0.00563 0.01335 0.00721 1.10435 0.88506 0.21195 0.21296 0.20805 0.73479 0.51226 0.50486 0.50522 0.47265 0.26985 0.33240 0.24614 0.07721 -0.01493 0.03207 -0.02463 0.01347 0.01614 0.00686 0.01626 0.00812 1.10435 0.88506 0.21153 0.20751 0.21389 0.73489 0.50984 0.50676 0.50594 0.47278 0.28212 0.22376 0.34170 0.09124 -0.03983 -0.00278 0.04116 0.01266 0.01359 0.00783 0.01393 0.01280 1.10434 0.88502 0.21432 0.21020 0.21016 0.73497 0.50707 0.50919 0.50832 0.47865 0.34616 0.25075 0.26094 0.08164 0.03730 -0.01775 -0.02710 0.01209 0.01256 0.01211 0.01046 0.01206 0.27488 0.49197 0.07340 -0.00888 0.00468 0.01219 0.00467 0.27383 0.48600 0.07413 0.00160 0.00839 0.00559 0.00722 0.27484 0.49218 0.07217 -0.01034 0.00523 0.00478 0.01153 0.27381 0.48608 0.07482 0.00365 0.00835 0.00545 0.00740 0.27449 0.48973 0.06534 -0.01925 0.01048 0.00601 0.00509 0.27365 0.48809 0.08322 0.02302 0.00848 0.00542 0.00716 0.26014 0.53940 0.35080 -0.02142 0.00424 0.00278 0.00405 0.27311 0.49215 0.08985 -0.01290 0.00464 0.01187 0.00644 0.27232 0.49213 0.10588 -0.01485 0.00829 0.00537 0.00872 0.27225 0.49345 0.11089 -0.01045 0.00820 0.00729 0.00692 0.27307 0.49148 0.08990 -0.01682 0.00481 0.00671 0.01140 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.403053 -0.748554 0.268301 0.212203 0.365839 -0.117835 -0.120769 0.445105 0.225950 0.211132 0.210767 -0.079234 -0.324018 -0.337911 -0.331101 -0.350721 -0.353474 0.147095 0.143233 0.149609 0.140447 0.168109 0.110968 -0.139976 0.134839 0.122146 0.111447 0.139455 0.00000 alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.374182 -0.369988 -0.345432 -0.318410 -0.298964 0.011358 0.032655 0.050972 0.052073 0.059367 1.114735 1.382399 1.303614 1.074928 1.300220 1.950752 0.149245 0.150336 0.146772 0.243037 5.012956690799D+02 9.4552 3.5059 -1.4048 10.1817 -105.9597 -89.7146 -79.4387 -24.2899 13.4791 1.9451 -14.2554 1.9897 12.2656 -24.2899 13.4791 1.9451 755.5892 487.6452 -213.4357 264.5816 237.3078 -115.6987 220.2559 152.2115 -73.9338 -19.0716 -6085.2127 -2904.9269 -1009.7772 -2051.7460 1065.6469 -1890.8788 582.5355 930.8816 573.1785 -1611.0333 -1161.7399 -629.0029 273.7726 343.8035 -605.5460 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBcyclo-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-503.5293384 RMSD=9.286e-09 Dipole=3.71997,1.3793365,-0.5527034 Quadrupole=-10.5985402,1.4793301,9.11921,-18.0589734,10.0214075,1.4461081 PG=C01 [X(C8H16B1N3)] 0 1.549865 -0.537617 0.365654 0 -0.720412 -1.541841 0.82612 0 -0.354294 -2.264132 1.535352 0 -2.000159 -1.297308 0.357973 0 0.106363 -0.659732 0.213494 0 -0.527023 0.129734 -0.609008 0 -1.775575 -0.271989 -0.502881 0 -2.485013 0.192645 -1.053158 0 2.032323 -1.418702 -0.055536 0 1.868446 0.354814 -0.166718 0 1.787702 -0.448511 1.424246 0 -3.453674 -1.927485 0.655084 0 -3.432845 -3.546639 0.433092 0 -3.901473 -1.591128 2.193239 0 -4.768438 -4.168178 0.861304 0 -5.215844 -2.302081 2.540173 0 -5.130577 -3.813668 2.306889 0 -4.757732 -5.260078 0.746725 0 -5.563921 -3.794809 0.201641 0 -5.511847 -2.111226 3.58013 0 -6.019441 -1.897118 1.909609 0 -6.080694 -4.287824 2.580775 0 -4.367807 -4.234333 2.978014 0 -4.226229 -1.385246 -0.146485 0 -4.009827 -0.511566 2.36888 0 -3.127644 -1.935625 2.900567 0 -2.63215 -4.007052 1.037544 0 -3.217348 -3.820591 -0.609147 Gaussian 16 GINC-IRENE3037 ZOUBRITL QHBcyclo-H2 DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 148.9167 0 1 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.6136,-.4265,.3681;-.609,-1.4975,.9051;-.2041,-2.1443,1.6634;-1.9012,-1.3466,.4266;.1789,-.6309,.2212;-.49,.0653,-.6548;-1.7181,-.379,-.5109;-2.4514,.0086,-1.0896;2.1324,-1.3574,.1436;1.914,.3481,-.3328;1.8275,-.113,1.3887;-3.3946,-1.9924,.7006;-3.5541,-3.5625,.4394;-3.898,-1.7134,2.1916;-4.9053,-4.1147,.8171;-5.2569,-2.2942,2.5111;-5.1228,-3.8001,2.295;-4.8903,-5.2015,.6541;-5.7742,-3.7361,.259;-5.4766,-2.0768,3.5661;-6.1286,-1.9433,1.9399;-6.0293,-4.3027,2.6505;-4.298,-4.2013,2.8973;-4.0527,-1.4062,-.0841;-4.1189,-.6914,2.4191;-3.0661,-2,2.8005;-2.7141,-4.047,.8916;-3.5473,-3.8004,-.6038; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcyclo-H2.log NProcShared=64 Mem=60GB Chk=QHBcyclo-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 QHBcyclo-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 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4566 1.089 1.0869 1.0889 1.0758 1.3862 1.3562 1.3597 1.65 1.3036 1.314 1.0113 1.5996 1.5983 1.18 1.5078 1.07 1.07 1.5119 1.07 1.07 1.5266 1.0991 1.0998 1.5272 1.0994 1.0997 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.1793 107.8939 109.1737 110.1553 110.2205 110.1716 131.2696 121.3963 107.3341 100.9495 138.0588 120.9914 127.6627 119.8772 112.4599 103.0255 116.2311 124.7254 119.0435 116.5729 111.814 101.5319 106.9952 108.8729 110.9744 114.0744 107.2882 112.1382 115.587 99.6989 107.8362 114.3997 115.4719 103.8376 97.8426 118.4025 107.1829 107.1387 108.2245 117.0512 110.4425 107.929 106.0152 105.6623 107.8419 118.698 110.3853 108.1027 106.0771 110.6504 109.7182 110.4239 109.4955 110.4199 106.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 23 60.6743 -119.144 -179.6122 0.5696 -59.8821 120.2997 -179.9556 -0.2074 -0.0337 179.7146 0.1284 179.9578 -179.8029 0.0265 0.0337 179.9875 -179.77 0.1838 -60.9434 62.5757 -179.0541 118.7683 -117.7126 0.6575 179.8386 -0.0056 -0.0189 -179.9754 175.1071 45.7268 -72.4988 49.1395 -80.2408 161.5336 -70.8634 159.7563 41.5307 -179.3585 68.1804 -48.8428 -50.5902 -163.0512 79.9256 68.0567 -44.4043 -161.4275 -57.6904 -176.7904 63.5875 67.3967 -51.7033 -171.3254 -177.3661 63.5339 -56.0882 59.63 177.6829 -61.7952 -177.7418 -59.6889 60.833 -63.3167 54.7362 175.2581 66.8943 -172.1791 -55.6672 -175.4463 -54.5196 61.9923 -59.9747 60.952 177.4638 -67.2379 171.7033 55.3259 176.4246 55.3659 -61.0115 60.8113 -60.2475 -176.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00409 0.00664 0.00727 0.00737 0.01188 0.01653 0.01758 0.01891 0.02248 0.02279 0.03648 0.03672 0.03936 0.04302 0.04356 0.04551 0.04886 0.04914 0.05106 0.05318 0.05348 0.05635 0.06187 0.06495 0.07452 0.07695 0.07871 0.08061 0.08239 0.08334 0.08358 0.08615 0.08985 0.10952 0.11677 0.12237 0.13265 0.15996 0.16002 0.16030 0.16106 0.16369 0.16469 0.16900 0.20603 0.21615 0.23264 0.23459 0.23505 0.24985 0.25917 0.29011 0.29860 0.29902 0.32509 0.33715 0.33751 0.33800 0.34013 0.34502 0.34797 0.34938 0.34976 0.35169 0.35328 0.36471 0.36528 0.37217 0.37245 0.37424 0.38300 0.45748 0.46576 0.48654 0.54720 0.61501 0.64889 -5.46772069e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.75186 2.06002 2.05574 2.05989 2.03646 2.61994 2.56443 2.56862 3.05022 2.47224 2.49239 1.91184 3.09352 3.09760 2.34015 2.90036 2.08732 2.07836 2.90045 2.07858 2.08664 2.89714 2.07761 2.07812 2.89719 2.07765 2.07819 2.07460 2.07973 1.90657 1.88263 1.90674 1.92301 1.92148 1.92286 2.28463 2.12631 1.87225 1.76489 2.35816 2.16006 2.23222 2.08539 1.96558 1.79256 2.02950 2.18121 2.07247 1.92816 1.91851 1.84331 1.91077 1.93438 1.92798 1.92700 1.92887 1.96236 1.88573 1.91129 1.84553 1.92616 1.96286 1.92767 1.91154 1.88693 1.84571 1.95540 1.94690 1.90202 1.90764 1.89211 1.85634 1.95503 1.94618 1.90312 1.90739 1.89239 1.85637 1.96489 1.91924 1.90005 1.91920 1.89972 1.85739 1.04191 -2.09919 3.13215 -0.00896 -1.06089 2.08119 -3.13973 0.01482 0.00049 -3.12815 -0.00113 3.14001 -3.14150 -0.00037 -0.00051 3.13769 3.13008 -0.01489 -0.96281 1.14776 -3.05548 2.19407 -1.97854 0.10140 3.14123 0.00005 0.00031 -3.13812 3.04163 0.95631 -1.10137 0.92646 -1.15886 3.06664 -1.20458 2.99329 0.93560 -3.04780 1.09514 -0.96230 -0.92680 -3.06705 1.15870 1.20807 -0.93218 -2.98961 -0.97143 -3.11646 1.12236 1.13979 -1.00524 -3.04960 -3.14123 0.99693 -1.04743 0.97186 3.11575 -1.12279 -3.14131 -0.99741 1.04724 -1.13814 1.00575 3.05040 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2.07812 2.89719 2.07765 2.07819 2.07460 2.07973 1.90657 1.88263 1.90674 1.92301 1.92149 1.92286 2.28463 2.12631 1.87224 1.76489 2.35815 2.16007 2.23222 2.08539 1.96558 1.79255 2.02951 2.18121 2.07247 1.92813 1.91851 1.84332 1.91075 1.93440 1.92800 1.92702 1.92885 1.96236 1.88573 1.91129 1.84552 1.92617 1.96286 1.92767 1.91155 1.88692 1.84570 1.95540 1.94690 1.90202 1.90765 1.89210 1.85634 1.95502 1.94618 1.90312 1.90740 1.89238 1.85637 1.96488 1.91924 1.90005 1.91921 1.89972 1.85740 1.04180 -2.09932 3.13204 -0.00909 -1.06100 2.08106 -3.13975 0.01475 0.00049 -3.12819 -0.00113 3.14003 -3.14151 -0.00036 -0.00052 3.13770 3.13012 -0.01485 -0.96289 1.14764 -3.05557 2.19394 -1.97872 0.10126 3.14124 0.00004 0.00031 -3.13812 3.04158 0.95626 -1.10141 0.92644 -1.15887 3.06664 -1.20462 2.99325 0.93558 -3.04775 1.09518 -0.96225 -0.92680 -3.06706 1.15870 1.20809 -0.93217 -2.98959 -0.97143 -3.11647 1.12236 1.13979 -1.00525 -3.04961 -3.14123 0.99691 -1.04745 0.97187 3.11578 -1.12275 -3.14128 -0.99737 1.04728 -1.13812 1.00579 3.05044 1.01479 -3.12187 -1.09328 -3.10130 -0.95477 1.07382 -1.08477 1.06175 3.09035 -1.01542 3.12122 1.09284 3.10204 0.95549 -1.07289 1.08547 -1.06108 -3.08946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000477 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.010747e-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 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4562 1.0901 1.0879 1.09 1.0776 1.3864 1.357 1.3593 1.6141 1.3083 1.3189 1.0117 1.637 1.6392 1.2384 1.5348 1.1046 1.0998 1.5349 1.0999 1.1042 1.5331 1.0994 1.0997 1.5331 1.0994 1.0997 1.0978 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.2384 107.8667 109.2479 110.1804 110.093 110.1717 130.8998 121.8284 107.2718 101.1209 135.1127 123.7623 127.8965 119.4843 112.6192 102.706 116.2821 124.9739 118.7437 110.4757 109.9223 105.6137 109.4791 110.832 110.4652 110.4093 110.5159 112.4348 108.0445 109.5087 105.7409 110.3607 112.4634 110.4474 109.523 108.1133 105.7512 112.0361 111.5493 108.9778 109.2995 108.4099 106.3606 112.0147 111.5077 109.0409 109.2851 108.4259 106.3621 112.5799 109.9646 108.865 109.9622 108.8461 106.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 59.6973 -120.2748 179.4588 -0.5133 -60.7846 119.2433 -179.8933 0.8489 0.0282 -179.2296 -0.0646 179.9091 -179.9948 -0.0211 -0.0294 179.7766 179.3405 -0.8534 -55.1648 65.762 -175.0662 125.7112 -113.362 5.8098 179.9792 0.003 0.0176 -179.8012 174.2724 54.7927 -63.1039 53.0821 -66.3976 175.7058 -69.0174 171.5028 53.6062 -174.6263 62.7467 -55.1356 -53.1019 -175.7288 66.3888 69.2171 -53.4098 -171.2922 -55.6588 -178.5599 64.3067 65.3052 -57.5959 -174.7293 -179.979 57.1199 -60.0134 55.6832 178.5192 -64.3309 -179.9836 -57.1476 60.0023 -65.2109 57.6252 174.775 58.1431 -178.8698 -62.6405 -177.6915 -54.7044 61.5249 -62.1535 60.8336 177.0629 -58.1785 178.8331 62.616 177.735 54.7465 -61.4706 62.194 -60.7944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 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 0 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.6136,-.4265,.3681;-.609,-1.4975,.9051;-.2041,-2.1443,1.6634;-1.9012,-1.3466,.4266;.1789,-.6309,.2212;-.49,.0653,-.6548;-1.7181,-.379,-.5109;-2.4514,.0086,-1.0896;2.1324,-1.3574,.1436;1.914,.3481,-.3328;1.8275,-.113,1.3887;-3.3946,-1.9924,.7006;-3.5541,-3.5625,.4394;-3.898,-1.7134,2.1916;-4.9053,-4.1147,.8171;-5.2569,-2.2942,2.5111;-5.1228,-3.8001,2.295;-4.8903,-5.2015,.6541;-5.7742,-3.7361,.259;-5.4766,-2.0768,3.5661;-6.1286,-1.9433,1.9399;-6.0293,-4.3027,2.6505;-4.298,-4.2013,2.8973;-4.0527,-1.4062,-.0841;-4.1189,-.6914,2.4191;-3.0661,-2,2.8004;-2.7141,-4.047,.8916;-3.5473,-3.8004,-.6038; 0.000000 2.524915 0.000000 2.816494 1.075807 0.000000 3.633659 1.386156 2.246338 0.000000 1.456598 1.356247 2.125317 2.209316 0.000000 2.390157 2.211264 3.215286 2.270360 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4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66214 0.58477 0.76402 0.76382 0.58022 0.13114 0.36135 0.35925 0.00955 0.00566 0.00561 0.01293 0.00729 1.99611 0.68458 0.72386 0.67204 0.68226 0.44127 0.17330 0.27554 0.32568 0.00587 0.01228 0.00703 0.00827 0.01415 0.52209 0.26595 0.00205 0.00529 0.00534 1.99682 0.70387 0.83557 0.59007 0.56068 0.54179 0.13808 0.14042 0.18040 0.00854 0.01011 0.01025 0.01462 0.00816 1.99701 0.78796 0.83924 0.83350 0.83267 0.72709 0.32593 0.39195 0.41682 0.01539 0.01323 0.00833 0.01624 0.01420 1.99726 0.83983 0.71186 0.83169 0.79161 0.81938 0.18374 0.40010 0.38522 0.01293 0.01440 0.01140 0.01353 0.01821 1.99694 0.78366 0.79015 0.86147 0.87172 0.77839 0.29169 0.44344 0.48758 0.00787 0.01509 0.00525 0.01251 0.01593 0.49967 0.12671 0.00910 0.00642 0.00796 0.52417 0.27343 0.00257 0.00584 0.00262 0.52248 0.27143 0.00192 0.00507 0.00414 0.52422 0.27316 0.00165 0.00261 0.00676 1.99647 0.49954 0.48750 0.54482 0.54804 0.20746 0.10875 0.16647 0.17866 0.01242 0.00936 0.00949 0.01156 0.01096 1.99689 0.64647 0.65641 0.74138 0.67390 0.59691 0.27135 0.38619 0.29369 0.00691 0.00655 0.00474 0.00476 0.00701 1.99689 0.64682 0.66352 0.67402 0.73311 0.59627 0.27505 0.29259 0.37973 0.00461 0.00823 0.00365 0.00883 0.00466 1.99680 0.64973 0.69632 0.69549 0.68483 0.56890 0.29465 0.30462 0.27002 0.00869 0.01016 0.00425 0.01079 0.00530 1.99680 0.64979 0.69499 0.68458 0.69701 0.56883 0.29850 0.25845 0.31242 0.00862 0.00910 0.00475 0.00878 0.00793 1.99678 0.65033 0.69862 0.69193 0.69138 0.56771 0.31888 0.27155 0.27836 0.00784 0.00818 0.00734 0.00687 0.00785 0.53412 0.37831 0.00223 0.00658 0.00228 0.53051 0.36913 0.00440 0.00293 0.00380 0.53407 0.37810 0.00256 0.00232 0.00621 0.53049 0.36932 0.00442 0.00284 0.00386 0.53319 0.36852 0.00561 0.00301 0.00248 0.53054 0.37414 0.00445 0.00287 0.00381 0.51219 0.71635 0.00218 0.00133 0.00201 0.53081 0.40151 0.00232 0.00635 0.00324 0.52891 0.41575 0.00443 0.00284 0.00466 0.52895 0.41679 0.00442 0.00387 0.00365 0.53063 0.39987 0.00240 0.00337 0.00613 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.243959 -0.022230 0.199275 0.260629 -0.219553 -0.031149 -0.361707 0.350137 0.191376 0.194965 0.191601 0.208500 -0.293148 -0.287975 -0.200552 -0.200546 -0.203619 0.076483 0.089234 0.076749 0.089072 0.087182 0.084193 -0.234048 0.055765 0.043411 0.042317 0.057597 -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 -0.367800 -0.362974 -0.337381 -0.310093 -0.290278 0.023076 0.098882 0.159370 0.172168 0.189801 1.096537 1.375456 1.289398 1.071566 1.286772 2.104165 1.585666 1.210339 1.076783 1.048514 4.999667019627D+02 9.4557 3.6026 -1.5087 10.2306 -104.5987 -88.1785 -77.8219 -24.4147 13.6472 2.1462 -14.3991 2.0212 12.3778 -24.4147 13.6472 2.1462 742.3381 477.6676 -209.4167 260.4465 235.7841 -115.5959 215.1665 150.0589 -73.2884 -20.0524 -5971.8603 -2834.8902 -983.3054 -2029.3163 1055.7230 -1859.7884 573.7356 912.5321 563.4289 -1585.9865 -1136.6919 -615.6325 274.1609 341.0996 -595.0414 0 -503.4182643 5.107E-9 1.911E-6 -10.7053452,1.502739,9.2026062,-18.1517296,10.1463349,1.5956488 C01 [X(C8H16B1N3)] 3.7201474 1.4173802 -0.593572 -0.000000073 0.000000228 -0.000003216 0.000000972 -0.000001477 -0.000003136 0.000000036 0.000001248 -0.000000259 0.000000349 -0.000000890 0.000001472 -0.000002917 -0.000002314 -0.000002835 0.000001351 0.000003049 -0.000001358 -0.000000827 -0.000002541 -0.000001042 -0.000001055 -0.000000734 -0.000000651 -0.000000934 -0.000000371 -0.000001345 -0.000000746 -0.000001005 -0.000004033 0.000000094 0.000001675 -0.000002903 -0.000004663 0.000004680 -0.000003181 -0.000001388 -0.000001454 0.000003039 -0.000002911 -0.000001429 -0.000001454 0.000002682 -0.000002620 0.000003869 0.000003373 -0.000000439 0.000006267 -0.000000903 0.000000224 0.000001227 0.000000289 0.000000672 0.000001488 -0.000001117 0.000000150 0.000001353 0.000001016 0.000001980 -0.000000282 -0.000000651 0.000000433 0.000000089 0.000002218 0.000001129 0.000001648 0.000001936 0.000000997 0.000001714 0.000000428 -0.000001180 0.000001361 0.000002096 0.000000178 -0.000000056 0.000001377 0.000000204 0.000001068 0.000000031 -0.000000354 0.000000460 -0.000000063 -0.000000042 0.000000698 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5556,-.5204,.3603;-.709,-1.5398,.8314;-.3378,-2.2585,1.5435;-1.9939,-1.3007,.3689;.1144,-.6608,.2063;-.5245,.1263,-.6207;-1.7737,-.2796,-.5009;-2.4887,.1772,-1.0519;2.039,-1.4588,.0881;1.8858,.2776,-.3012;1.7835,-.2685,1.3961;-3.4515,-1.9271,.6662;-3.4381,-3.5468,.4285;-3.8932,-1.6051,2.2116;-4.7811,-4.1603,.8473;-5.2156,-2.3085,2.5467;-5.1419,-3.8195,2.2978;-4.7837,-5.2522,.7192;-5.5728,-3.7696,.1915;-5.5164,-2.1263,3.5883;-6.0139,-1.8909,1.9161;-6.0961,-4.2907,2.5674;-4.3815,-4.253,2.9649;-4.2215,-1.3717,-.1288;-3.9912,-.5267,2.4046;-3.1237,-1.967,2.9161;-2.6429,-4.0199,1.0317;-3.2209,-3.816,-.6155; Gaussian 16 GINC-IRENE3037 ZOUBRITL QHBcyclo-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 0 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5556,-.5204,.3603;-.709,-1.5398,.8314;-.3378,-2.2585,1.5435;-1.9939,-1.3007,.3689;.1144,-.6607,.2063;-.5245,.1263,-.6207;-1.7737,-.2796,-.5009;-2.4887,.1772,-1.0519;2.039,-1.4588,.0881;1.8858,.2776,-.3012;1.7835,-.2685,1.3961;-3.4515,-1.9271,.6662;-3.4381,-3.5468,.4285;-3.8932,-1.6051,2.2116;-4.7811,-4.1603,.8473;-5.2156,-2.3085,2.5467;-5.1419,-3.8195,2.2978;-4.7837,-5.2522,.7192;-5.5728,-3.7696,.1915;-5.5164,-2.1263,3.5884;-6.0139,-1.8909,1.9161;-6.0961,-4.2907,2.5674;-4.3815,-4.253,2.9649;-4.2215,-1.3717,-.1288;-3.9912,-.5267,2.4046;-3.1237,-1.967,2.9161;-2.6429,-4.0199,1.0317;-3.2209,-3.816,-.6155; QHBcyclo-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 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4562 1.0901 1.0879 1.09 1.0776 1.3864 1.357 1.3593 1.6141 1.3083 1.3189 1.0117 1.637 1.6392 1.2384 1.5348 1.1046 1.0998 1.5349 1.0999 1.1042 1.5331 1.0994 1.0997 1.5331 1.0994 1.0997 1.0978 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.2384 107.8667 109.2479 110.1804 110.093 110.1717 130.8998 121.8284 107.2718 101.1209 135.1127 123.7623 127.8965 119.4843 112.6192 102.706 116.2821 124.9739 118.7437 110.4757 109.9223 105.6137 109.4791 110.832 110.4652 110.4093 110.5159 112.4348 108.0445 109.5087 105.7409 110.3607 112.4634 110.4474 109.523 108.1133 105.7512 112.0361 111.5493 108.9778 109.2995 108.4099 106.3606 112.0147 111.5077 109.0409 109.2851 108.4259 106.3621 112.5799 109.9646 108.865 109.9622 108.8461 106.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 23 59.6973 -120.2748 179.4588 -0.5133 -60.7846 119.2433 -179.8933 0.8489 0.0282 -179.2296 -0.0646 179.9091 -179.9948 -0.0211 -0.0294 179.7766 179.3405 -0.8534 -55.1648 65.762 -175.0662 125.7112 -113.362 5.8098 179.9792 0.003 0.0176 -179.8012 174.2724 54.7927 -63.1039 53.0821 -66.3976 175.7058 -69.0174 171.5028 53.6062 -174.6263 62.7467 -55.1356 -53.1019 -175.7288 66.3888 69.2171 -53.4098 -171.2922 -55.6588 -178.5599 64.3067 65.3052 -57.5959 -174.7293 -179.979 57.1199 -60.0134 55.6832 178.5192 -64.3309 -179.9836 -57.1476 60.0023 -65.2109 57.6252 174.775 58.1431 -178.8698 -62.6405 -177.6915 -54.7044 61.5249 -62.1535 60.8336 177.0629 -58.1785 178.8331 62.616 177.735 54.7465 -61.4706 62.194 -60.7944 -177.0115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00020 0.00042 0.00382 0.00418 0.00508 0.00802 0.01140 0.01284 0.01350 0.01544 0.01872 0.03017 0.03289 0.03463 0.03702 0.03770 0.03929 0.03939 0.03987 0.04645 0.04671 0.04837 0.04929 0.05579 0.05772 0.05948 0.06013 0.06098 0.06108 0.06659 0.06769 0.07191 0.07648 0.07822 0.09177 0.09350 0.10448 0.10629 0.10771 0.11880 0.13807 0.15425 0.15707 0.16365 0.18234 0.18636 0.18966 0.20047 0.20222 0.20341 0.21218 0.25182 0.25648 0.27190 0.27344 0.27596 0.28940 0.31703 0.31839 0.32484 0.32609 0.32771 0.32783 0.32937 0.33278 0.33381 0.33816 0.35127 0.35389 0.36063 0.36487 0.38351 0.39263 0.41308 0.48122 0.50043 0.51091 0.59713 Angle between quadratic step and forces= 70.21 degrees. 1 2 3 0.00217169 0.00000693 0.00000000 0.00000671 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.75186 2.06002 2.05574 2.05989 2.03646 2.61994 2.56443 2.56862 3.05022 2.47224 2.49239 1.91184 3.09352 3.09760 2.34015 2.90036 2.08732 2.07836 2.90045 2.07858 2.08664 2.89714 2.07761 2.07812 2.89719 2.07765 2.07819 2.07460 2.07973 1.90657 1.88263 1.90674 1.92301 1.92148 1.92286 2.28463 2.12631 1.87225 1.76489 2.35816 2.16006 2.23222 2.08539 1.96558 1.79256 2.02950 2.18121 2.07247 1.92816 1.91851 1.84331 1.91077 1.93438 1.92798 1.92700 1.92887 1.96236 1.88573 1.91129 1.84553 1.92616 1.96286 1.92767 1.91154 1.88693 1.84571 1.95540 1.94690 1.90202 1.90764 1.89211 1.85634 1.95503 1.94618 1.90312 1.90739 1.89239 1.85637 1.96489 1.91924 1.90005 1.91920 1.89972 1.85739 1.04191 -2.09919 3.13215 -0.00896 -1.06089 2.08119 -3.13973 0.01482 0.00049 -3.12815 -0.00113 3.14001 -3.14150 -0.00037 -0.00051 3.13769 3.13008 -0.01489 -0.96281 1.14776 -3.05548 2.19407 -1.97854 0.10140 3.14123 0.00005 0.00031 -3.13812 3.04163 0.95631 -1.10137 0.92646 -1.15886 3.06664 -1.20458 2.99329 0.93560 -3.04780 1.09514 -0.96230 -0.92680 -3.06705 1.15870 1.20807 -0.93218 -2.98961 -0.97143 -3.11646 1.12236 1.13979 -1.00524 -3.04960 -3.14123 0.99693 -1.04743 0.97186 3.11575 -1.12279 -3.14131 -0.99741 1.04724 -1.13814 1.00575 3.05040 1.01479 -3.12187 -1.09328 -3.10130 -0.95477 1.07381 -1.08478 1.06175 3.09033 -1.01541 3.12123 1.09285 3.10206 0.95551 -1.07286 1.08549 -1.06106 -3.08943 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00013 -0.00000 0.00013 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00014 0.00015 -0.00001 -0.00003 -0.00007 0.00010 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00538 -0.00619 -0.00546 -0.00627 -0.00539 -0.00621 0.00002 -0.00042 -0.00006 -0.00049 -0.00077 -0.00001 -0.00070 0.00006 0.00005 -0.00010 0.00041 0.00027 -0.00176 -0.00179 -0.00160 -0.00227 -0.00230 -0.00211 0.00066 -0.00003 -0.00001 0.00013 0.00013 0.00011 0.00013 0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00005 -0.00009 -0.00008 -0.00009 -0.00013 -0.00012 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00005 0.00004 0.00006 0.00009 0.00008 0.00005 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 2.75187 2.06000 2.05574 2.05991 2.03646 2.61995 2.56444 2.56862 3.05023 2.47224 2.49239 1.91184 3.09357 3.09755 2.34015 2.90034 2.08732 2.07837 2.90044 2.07858 2.08665 2.89714 2.07760 2.07812 2.89719 2.07765 2.07819 2.07460 2.07973 1.90644 1.88263 1.90687 1.92301 1.92149 1.92285 2.28463 2.12631 1.87224 1.76489 2.35820 2.16002 2.23225 2.08536 1.96558 1.79255 2.02951 2.18119 2.07248 1.92803 1.91866 1.84330 1.91074 1.93432 1.92808 1.92700 1.92885 1.96235 1.88576 1.91130 1.84553 1.92617 1.96287 1.92766 1.91155 1.88692 1.84570 1.95540 1.94690 1.90201 1.90765 1.89211 1.85634 1.95502 1.94619 1.90311 1.90740 1.89238 1.85636 1.96489 1.91924 1.90005 1.91921 1.89972 1.85740 1.03653 -2.10539 3.12669 -0.01523 -1.06629 2.07498 -3.13971 0.01440 0.00043 -3.12864 -0.00190 3.14000 3.14098 -0.00031 -0.00047 3.13759 3.13050 -0.01463 -0.96457 1.14597 -3.05708 2.19180 -1.98084 0.09929 -3.14129 0.00002 0.00030 -3.13800 3.04176 0.95643 -1.10124 0.92651 -1.15882 3.06669 -1.20459 2.99327 0.93560 -3.04776 1.09514 -0.96228 -0.92686 -3.06714 1.15862 1.20797 -0.93231 -2.98973 -0.97145 -3.11649 1.12234 1.13976 -1.00528 -3.04963 -3.14123 0.99691 -1.04744 0.97188 3.11580 -1.12274 -3.14124 -0.99733 1.04732 -1.13809 1.00582 3.05047 1.01477 -3.12188 -1.09329 -3.10132 -0.95478 1.07381 -1.08479 1.06174 3.09033 -1.01538 3.12125 1.09287 3.10207 0.95551 -1.07287 1.08550 -1.06105 -3.08943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.014609 0.002172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.826109e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4562 1.0901 1.0879 1.09 1.0776 1.3864 1.357 1.3593 1.6141 1.3083 1.3189 1.0117 1.637 1.6392 1.2384 1.5348 1.1046 1.0998 1.5349 1.0999 1.1042 1.5331 1.0994 1.0997 1.5331 1.0994 1.0997 1.0978 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.2384 107.8667 109.2479 110.1804 110.093 110.1717 130.8998 121.8284 107.2718 101.1209 135.1127 123.7623 127.8965 119.4843 112.6192 102.706 116.2821 124.9739 118.7437 110.4757 109.9223 105.6137 109.4791 110.832 110.4652 110.4093 110.5159 112.4348 108.0445 109.5087 105.7409 110.3607 112.4634 110.4474 109.523 108.1133 105.7512 112.0361 111.5493 108.9778 109.2995 108.4099 106.3606 112.0147 111.5077 109.0409 109.2851 108.4259 106.3621 112.5799 109.9646 108.865 109.9622 108.8461 106.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 59.6973 -120.2748 179.4588 -0.5133 -60.7846 119.2433 -179.8933 0.8489 0.0282 -179.2296 -0.0646 179.9091 180.0052 -0.0211 -0.0294 179.7766 179.3405 -0.8534 -55.1648 65.762 -175.0662 125.7112 -113.362 5.8098 -180.0208 0.003 0.0176 -179.8012 174.2724 54.7927 -63.1039 53.0821 -66.3976 175.7058 -69.0174 171.5028 53.6062 -174.6263 62.7467 -55.1356 -53.1019 -175.7288 66.3888 69.2171 -53.4098 -171.2922 -55.6588 -178.5599 64.3067 65.3052 -57.5959 -174.7293 -179.979 57.1199 -60.0134 55.6832 178.5192 -64.3309 -179.9836 -57.1476 60.0023 -65.2109 57.6252 174.775 58.1431 -178.8698 -62.6405 -177.6915 -54.7044 61.5249 -62.1535 60.8336 177.0629 -58.1785 178.8331 62.616 177.735 54.7465 -61.4706 62.194 -60.7944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.527803 0.000000 2.829485 1.077647 0.000000 3.634308 1.386414 2.244975 0.000000 1.456222 1.357039 2.131985 2.209277 0.000000 2.389022 2.217812 3.225804 2.274806 1.308251 0.000000 3.447280 2.120540 3.187035 1.359257 2.051850 1.318917 0.000000 4.340175 3.108436 4.158736 2.108937 3.010161 2.011577 1.011702 0.000000 1.090117 2.847951 2.899479 4.045788 2.086879 3.096179 4.034086 4.947298 0.000000 1.087851 3.364384 3.844371 4.241743 2.067860 2.436094 3.707041 4.439545 1.786052 0.000000 1.090047 2.854436 2.912377 4.048403 2.086947 3.090310 4.031362 4.943934 1.786900 1.785900 0.000000 5.209953 2.774608 3.251846 1.614104 3.811910 3.799997 2.625170 2.882249 5.540687 5.855216 5.539756 0.000000 5.839541 3.411405 3.537543 2.670916 4.582379 4.804256 3.782622 4.118381 5.871438 6.595581 6.240820 1.637022 0.000000 5.856007 3.470984 3.676122 2.663708 4.579645 4.729415 3.688698 3.974890 6.302475 6.576859 5.888622 1.639180 2.675138 0.000000 7.323957 4.842432 4.883092 4.021777 6.051751 6.216807 5.091382 5.260852 7.374877 8.090858 7.651258 2.605340 1.534803 3.029676 0.000000 7.336620 4.882783 4.980088 4.017125 6.049820 6.161679 5.024969 5.154083 7.706826 8.076354 7.380515 2.606413 3.029717 1.534851 2.550660 0.000000 7.713273 5.195909 5.107344 4.469329 6.479231 6.738493 5.631022 5.851002 7.875357 8.539889 7.834784 3.016725 2.543947 2.543688 1.533099 1.533125 0.000000 7.918717 5.513403 5.422906 4.849762 6.733203 6.990315 5.939349 6.154914 7.831857 8.723679 8.271897 3.582450 2.191784 4.040061 1.099422 3.491696 2.161776 0.000000 7.835767 5.388608 5.613884 4.351412 6.481395 6.428247 5.205039 5.160927 7.955457 8.500149 8.235470 2.849511 2.159328 3.403924 1.099692 2.794473 2.150487 1.760446 0.000000 7.938000 5.572695 5.569244 4.842952 6.729862 6.907157 5.842903 6.000433 8.353501 8.700539 7.845079 3.583592 4.039979 2.191324 3.491604 1.099446 2.161632 4.305892 3.773858 0.000000 7.848311 5.425982 5.700176 4.347676 6.480132 6.374765 5.139771 5.051075 8.269065 8.486690 7.981334 2.851199 3.404352 2.160212 2.795070 1.099729 2.150746 3.774229 2.588109 1.760514 0.000000 8.811088 6.292973 6.191632 5.531862 7.571087 7.792079 6.647294 6.787887 8.963645 9.633754 8.924037 4.024286 3.491902 3.491714 2.169094 2.169088 1.097832 2.462312 2.487997 2.462348 2.487989 0.000000 7.480978 5.039814 4.727530 4.599546 6.381740 6.849149 5.882178 6.272520 7.570082 8.394784 7.506281 3.399778 2.796779 2.795949 2.157011 2.156789 1.100544 2.490733 3.056875 2.489906 3.056887 1.760548 0.000000 5.859953 3.645258 4.320442 2.283599 4.406542 4.019172 2.706098 2.500806 6.264870 6.328441 6.293045 1.238355 2.378073 2.374844 3.007039 3.004005 3.567562 4.011689 2.770985 4.007931 2.768377 4.393663 4.230690 0.000000 5.911564 3.778122 4.133807 2.955102 4.659013 4.647274 3.663387 3.834176 6.526779 6.519810 5.867800 2.296651 3.651261 1.099940 4.031445 2.166566 3.489712 5.079348 4.232672 2.507181 2.488148 4.315653 3.788360 2.680591 0.000000 5.524535 3.218511 3.119347 2.865056 4.419740 4.862745 4.042912 4.554743 5.908419 6.362719 5.410717 2.273940 2.963495 1.104203 3.440587 2.151475 2.808405 4.286613 4.082926 2.490402 3.059225 3.788995 2.609650 3.291032 1.757425 0.000000 5.506779 3.151301 2.945799 2.873094 4.423538 4.940537 4.134525 4.688423 5.419380 6.383893 5.813671 2.273175 1.104564 2.964264 2.150797 3.441359 2.808646 2.489885 3.058236 4.287132 4.083993 3.789029 2.610444 3.294249 3.988220 2.827861 0.000000 5.884519 3.685596 3.924108 2.966616 4.664174 4.776157 3.822747 4.083158 5.806669 6.552401 6.455579 2.294265 1.099823 3.651325 2.166253 4.031177 3.489655 2.507305 2.486926 5.079022 4.232711 4.315446 3.789078 2.685613 4.531431 3.987475 1.757500 0.000000 2.4054288 0.4214558 0.4152503 1 -503.418264306 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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=1030820167. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 5.35D+01 2.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 4.70D+00 4.86D-01. 84 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 8.20D-02 3.84D-02. 84 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 4.60D-04 2.75D-03. 84 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 2.44D-06 1.99D-04. 84 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 1.04D-08 1.30D-05. 58 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 4.80D-11 7.75D-07. 8 vectors produced by pass 7 Test12= 1.05D-14 1.15D-09 XBig12= 1.97D-13 4.08D-08. 3 vectors produced by pass 8 Test12= 1.05D-14 1.15D-09 XBig12= 7.97D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 573 with 87 vectors. Isotropic polarizability for W= 0.000000 130.38 Bohr**3. 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H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66214 0.58477 0.76402 0.76382 0.58022 0.13114 0.36135 0.35925 0.00955 0.00566 0.00561 0.01293 0.00729 1.99611 0.68458 0.72386 0.67204 0.68226 0.44127 0.17330 0.27554 0.32568 0.00587 0.01228 0.00703 0.00827 0.01415 0.52209 0.26595 0.00205 0.00529 0.00534 1.99682 0.70387 0.83557 0.59007 0.56068 0.54179 0.13808 0.14042 0.18040 0.00854 0.01011 0.01025 0.01462 0.00816 1.99701 0.78796 0.83924 0.83350 0.83267 0.72709 0.32593 0.39195 0.41682 0.01539 0.01323 0.00833 0.01624 0.01420 1.99726 0.83983 0.71186 0.83169 0.79161 0.81938 0.18374 0.40010 0.38522 0.01293 0.01440 0.01140 0.01353 0.01821 1.99694 0.78366 0.79015 0.86147 0.87172 0.77839 0.29169 0.44344 0.48758 0.00787 0.01509 0.00525 0.01251 0.01593 0.49967 0.12671 0.00910 0.00642 0.00796 0.52417 0.27343 0.00257 0.00584 0.00262 0.52248 0.27143 0.00192 0.00507 0.00414 0.52422 0.27316 0.00165 0.00261 0.00676 1.99647 0.49954 0.48750 0.54482 0.54804 0.20746 0.10875 0.16647 0.17866 0.01242 0.00936 0.00949 0.01156 0.01096 1.99689 0.64647 0.65641 0.74138 0.67390 0.59691 0.27135 0.38619 0.29369 0.00691 0.00655 0.00474 0.00476 0.00701 1.99689 0.64682 0.66352 0.67402 0.73311 0.59627 0.27505 0.29259 0.37973 0.00461 0.00823 0.00365 0.00883 0.00466 1.99680 0.64973 0.69632 0.69549 0.68483 0.56890 0.29465 0.30462 0.27002 0.00869 0.01016 0.00425 0.01079 0.00530 1.99680 0.64979 0.69499 0.68458 0.69701 0.56883 0.29850 0.25845 0.31242 0.00862 0.00910 0.00475 0.00878 0.00793 1.99678 0.65033 0.69862 0.69193 0.69138 0.56771 0.31888 0.27155 0.27836 0.00784 0.00818 0.00734 0.00687 0.00785 0.53412 0.37831 0.00223 0.00658 0.00228 0.53051 0.36913 0.00440 0.00293 0.00380 0.53407 0.37810 0.00256 0.00232 0.00621 0.53049 0.36932 0.00442 0.00284 0.00386 0.53319 0.36852 0.00561 0.00301 0.00248 0.53054 0.37414 0.00445 0.00287 0.00381 0.51219 0.71635 0.00218 0.00133 0.00201 0.53081 0.40151 0.00232 0.00635 0.00324 0.52891 0.41575 0.00443 0.00284 0.00466 0.52895 0.41679 0.00442 0.00387 0.00365 0.53063 0.39987 0.00240 0.00337 0.00613 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.243959 -0.022230 0.199275 0.260629 -0.219554 -0.031148 -0.361706 0.350137 0.191376 0.194965 0.191601 0.208500 -0.293148 -0.287975 -0.200552 -0.200546 -0.203619 0.076483 0.089234 0.076749 0.089072 0.087182 0.084193 -0.234048 0.055765 0.043411 0.042317 0.057597 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 16 17 C C C N N N B C C C C C 0.333983 0.177045 0.260629 -0.219554 -0.031148 -0.011569 -0.025549 -0.193233 -0.188800 -0.034835 -0.034725 -0.032243 0.00000 153.808 17.565 122.863 -7.250 -16.327 114.464 137.728 5.389 122.232 2.359 -19.712 118.043 -43.2319 -12.6908 -7.8315 -0.0009 -0.0007 0.0003 9.5432 25.5752 64.3490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.1529 23.9664 64.3250 69.3662 175.4276 216.6666 226.0657 253.3027 332.6758 372.8518 382.0716 415.9576 425.8128 488.4592 666.9926 686.9940 709.5104 729.6947 735.9489 781.4878 788.4775 829.7267 840.2481 851.6257 878.3623 920.1272 967.4512 969.8964 1038.3389 1041.5178 1055.2711 1067.9414 1089.0710 1095.6062 1102.0346 1132.3098 1148.4502 1162.8053 1163.8309 1178.7487 1246.0673 1248.8850 1269.5301 1299.9061 1319.6433 1322.7328 1339.3857 1374.0705 1391.8002 1395.9183 1414.3123 1464.8147 1466.9306 1479.8533 1482.5716 1494.7085 1495.2761 1500.8772 1503.2241 1518.2160 1531.5134 1610.6001 2323.1460 2980.0583 2985.3631 3016.5438 3018.8811 3025.7414 3043.6944 3046.6724 3061.8296 3064.0045 3078.8456 3105.1255 3200.1562 3228.0036 3333.3415 3678.3978 1.0552 3.6323 3.4279 3.4034 2.6306 3.2410 1.8016 5.1373 2.0239 3.9834 2.2255 3.3222 2.6166 1.7042 3.2321 4.7983 4.2292 1.4099 2.6993 1.1649 3.0321 1.4012 2.3465 1.3505 1.7202 2.4175 1.5601 1.9855 1.7214 2.3060 1.2798 2.4066 2.1464 2.3056 1.7018 1.5585 1.2689 1.3382 1.4813 1.7059 1.7598 1.5886 1.5818 1.2275 1.6717 3.4600 1.2879 1.3557 1.5432 1.5242 3.7486 1.4657 2.0611 1.0938 1.0953 1.1800 1.9979 1.0880 1.0965 1.1045 1.5694 3.6644 1.0833 1.0663 1.0653 1.0618 1.0619 1.0678 1.0923 1.0919 1.1037 1.0979 1.1018 1.0327 1.1077 1.1067 1.1004 1.0835 0.0011 0.0012 0.0084 0.0096 0.0477 0.0896 0.0542 0.1942 0.1320 0.3263 0.1914 0.3387 0.2795 0.2396 0.8472 1.3343 1.2544 0.4423 0.8614 0.4192 1.1106 0.5683 0.9761 0.5771 0.7820 1.2059 0.8603 1.1005 1.0935 1.4738 0.8397 1.6172 1.4999 1.6306 1.2177 1.1773 0.9861 1.0661 1.1822 1.3965 1.6099 1.4598 1.5021 1.2220 1.7153 3.5667 1.3613 1.5081 1.7613 1.7499 4.4178 1.8529 2.6132 1.4114 1.4184 1.5533 2.6319 1.4440 1.4599 1.5000 2.1689 5.6006 3.4448 5.5791 5.5938 5.6926 5.7020 5.7599 5.9621 5.9716 6.0965 6.0731 6.1536 5.8667 6.6839 6.7946 7.2038 8.6380 0.0036 0.0818 1.5953 1.3552 1.8871 0.4549 0.6061 5.0064 0.6154 5.9785 2.1251 0.0615 12.6420 1.4247 1.5951 5.3037 4.3476 2.9268 8.2122 99.8317 3.5918 14.1447 0.6130 4.4878 0.7931 0.5139 3.0551 3.2776 1.3861 34.8211 11.3709 2.4615 0.0341 77.8698 1.8948 28.3037 8.8921 0.3230 24.4231 33.2378 86.4952 21.3262 21.9760 0.1622 2.8205 2.1724 0.2700 0.7089 24.2614 0.3027 36.4433 7.5426 9.3147 0.1905 1.0344 19.2877 23.3978 5.5801 2.3917 0.9036 3.3597 53.1134 304.9869 41.3658 93.7400 31.2820 56.8183 71.1951 198.9458 50.3657 20.7346 157.7563 144.3450 12.8797 2.1017 0.0259 5.1474 147.1843 -0.00 0.03 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.14 0.56 0.07 -0.35 -0.40 -0.06 0.59 -0.11 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.02 0.02 0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.02 0.02 0.02 -0.02 0.04 0.01 -0.03 0.01 -0.01 -0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.05 -0.06 0.03 -0.15 -0.16 0.07 -0.30 -0.33 0.01 -0.04 -0.04 0.01 -0.03 -0.03 -0.03 0.15 0.17 -0.03 0.14 0.16 -0.05 0.25 0.28 -0.03 -0.11 0.08 0.04 -0.17 -0.19 0.03 0.10 -0.10 0.01 -0.06 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0.07 -0.02 -0.27 0.04 -0.02 -0.08 0.13 -0.04 0.06 0.10 -0.00 0.10 0.19 0.00 -0.22 0.19 -0.06 -0.23 -0.03 -0.00 0.09 -0.08 0.02 0.26 -0.07 0.03 0.09 -0.19 0.00 -0.13 -0.20 0.04 -0.07 -0.15 0.03 -0.06 -0.08 0.10 -0.10 0.00 -0.07 -0.15 -0.02 -0.06 -0.07 0.06 -0.09 -0.05 -0.02 -0.02 0.01 0.02 -0.03 -0.02 0.07 -0.07 0.02 0.11 -0.08 -0.08 -0.10 0.12 0.04 -0.08 0.14 -0.14 -0.12 0.12 0.00 0.00 0.02 0.12 -0.01 0.11 0.13 -0.08 0.07 0.08 -0.01 -0.01 0.06 0.03 0.01 -0.10 0.03 -0.06 0.11 -0.02 0.04 0.16 -0.05 -0.13 0.04 -0.00 0.01 0.12 0.16 0.01 -0.21 0.15 -0.23 -0.27 -0.09 0.05 -0.12 -0.07 0.10 0.26 -0.09 0.21 0.12 -0.26 -0.01 0.07 0.08 0.25 0.25 -0.09 0.16 0.01 -0.15 -0.14 -0.05 0.15 0.17 -0.07 0.19 0.22 -0.02 0.03 0.02 -0.04 0.12 0.15 -0.02 0.05 0.06 -0.01 0.01 -0.00 0.01 -0.05 -0.07 -0.26 -0.30 -0.11 0.06 -0.32 -0.33 0.29 -0.06 -0.22 0.02 -0.08 -0.09 -0.01 -0.10 -0.05 0.09 -0.05 -0.08 -0.03 -0.04 0.02 0.06 0.05 -0.03 -0.01 0.04 0.01 -0.06 -0.04 0.07 -0.03 -0.05 0.01 0.09 0.09 -0.03 0.08 0.07 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AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5556,-.5204,.3603;-.709,-1.5398,.8314;-.3378,-2.2585,1.5435;-1.9939,-1.3007,.3689;.1144,-.6608,.2063;-.5245,.1263,-.6207;-1.7737,-.2796,-.5009;-2.4887,.1772,-1.0519;2.039,-1.4588,.0881;1.8858,.2776,-.3012;1.7835,-.2685,1.3961;-3.4515,-1.9271,.6662;-3.4381,-3.5468,.4285;-3.8932,-1.6051,2.2116;-4.7811,-4.1603,.8473;-5.2156,-2.3085,2.5467;-5.1419,-3.8195,2.2978;-4.7837,-5.2522,.7192;-5.5728,-3.7696,.1915;-5.5164,-2.1263,3.5883;-6.0139,-1.8909,1.9161;-6.0961,-4.2907,2.5674;-4.3815,-4.253,2.9649;-4.2215,-1.3717,-.1288;-3.9912,-.5267,2.4046;-3.1237,-1.967,2.9161;-2.6429,-4.0199,1.0317;-3.2209,-3.816,-.6155; Gaussian 16 GINC-IRENE3037 ZOUBRITL QHBcyclo-H2 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5556,-.5204,.3603;-.709,-1.5398,.8314;-.3378,-2.2585,1.5435;-1.9939,-1.3007,.3689;.1144,-.6607,.2063;-.5245,.1263,-.6207;-1.7737,-.2796,-.5009;-2.4887,.1772,-1.0519;2.039,-1.4588,.0881;1.8858,.2776,-.3012;1.7835,-.2685,1.3961;-3.4515,-1.9271,.6662;-3.4381,-3.5468,.4285;-3.8932,-1.6051,2.2116;-4.7811,-4.1603,.8473;-5.2156,-2.3085,2.5467;-5.1419,-3.8195,2.2978;-4.7837,-5.2522,.7192;-5.5728,-3.7696,.1915;-5.5164,-2.1263,3.5884;-6.0139,-1.8909,1.9161;-6.0961,-4.2907,2.5674;-4.3815,-4.253,2.9649;-4.2215,-1.3717,-.1288;-3.9912,-.5267,2.4046;-3.1237,-1.967,2.9161;-2.6429,-4.0199,1.0317;-3.2209,-3.816,-.6155; NProcShared=64 Mem=60GB OldChk=QHBcyclo-H2_DZ.chk Chk=QHBcyclo-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 QHBcyclo-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00098 0.00377 0.00419 0.00495 0.00788 0.01142 0.01243 0.01352 0.01541 0.01869 0.02919 0.03240 0.03447 0.03694 0.03769 0.03929 0.03939 0.03986 0.04649 0.04681 0.04799 0.04927 0.05568 0.05779 0.05945 0.05981 0.06013 0.06087 0.06657 0.06664 0.07191 0.07627 0.07822 0.09190 0.09298 0.10446 0.10607 0.10753 0.11881 0.13740 0.15384 0.15718 0.16364 0.18061 0.18607 0.18935 0.19788 0.20051 0.20376 0.21229 0.25209 0.25648 0.27190 0.27474 0.27733 0.28943 0.31691 0.31843 0.32483 0.32605 0.32770 0.32791 0.32940 0.33286 0.33380 0.33982 0.35121 0.35318 0.35959 0.36499 0.38249 0.39322 0.41272 0.48116 0.50679 0.51136 0.59587 -1.57636172e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.75263 2.05839 2.05394 2.05722 2.03421 2.61624 2.56125 2.56529 3.04598 2.46458 2.48664 1.91039 3.08863 3.09337 2.34004 2.89904 2.08595 2.07677 2.89898 2.07702 2.08539 2.89476 2.07482 2.07642 2.89479 2.07488 2.07644 2.07230 2.07800 1.90787 1.88403 1.90175 1.92297 1.92351 1.92309 2.28590 2.12591 1.87138 1.76697 2.34925 2.16684 2.22920 2.09025 1.96359 1.79788 2.02496 2.18490 2.07333 1.92920 1.91724 1.84635 1.91205 1.93246 1.92581 1.93088 1.92631 1.95871 1.88565 1.91181 1.84742 1.93014 1.95946 1.92443 1.91197 1.88722 1.84764 1.95569 1.94475 1.90184 1.90809 1.89311 1.85702 1.95538 1.94403 1.90288 1.90792 1.89335 1.85700 1.96626 1.91820 1.90015 1.91814 1.89986 1.85788 1.18073 -1.94140 -3.01070 0.15035 -0.92230 2.23875 -3.14108 0.01818 0.00177 -3.12215 0.01774 3.14104 -3.12497 -0.00167 -0.00149 3.14136 3.12490 -0.01543 -0.95130 1.16071 -3.04403 2.21123 -1.95994 0.11850 3.12565 0.00072 0.00054 3.14096 3.03389 0.94784 -1.10820 0.91880 -1.16725 3.05989 -1.20912 2.98802 0.93198 -3.04125 1.10064 -0.95492 -0.91895 -3.06024 1.16738 1.21294 -0.92835 -2.98391 -0.96663 -3.11089 1.12848 1.14374 -1.00051 -3.04433 -3.13481 1.00412 -1.03970 0.96653 3.10980 -1.12938 3.13527 -1.00465 1.03936 -1.14208 1.00119 3.04520 1.01199 -3.12585 -1.09721 -3.10633 -0.96098 1.06766 -1.08821 1.05714 3.08578 -1.01236 3.12544 1.09700 3.10723 0.96185 -1.06659 1.08910 -1.05628 -3.08472 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00007 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00219 -0.00247 -0.00223 -0.00251 -0.00218 -0.00246 0.00002 -0.00002 -0.00002 -0.00006 -0.00028 -0.00002 -0.00025 0.00002 0.00001 -0.00008 0.00005 -0.00004 0.00014 0.00014 0.00014 0.00009 0.00008 0.00008 0.00023 -0.00001 -0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.75263 2.05838 2.05394 2.05723 2.03421 2.61623 2.56125 2.56529 3.04598 2.46459 2.48664 1.91039 3.08863 3.09337 2.34004 2.89904 2.08595 2.07677 2.89898 2.07702 2.08539 2.89476 2.07482 2.07642 2.89479 2.07488 2.07644 2.07230 2.07800 1.90783 1.88403 1.90182 1.92296 1.92349 1.92310 2.28589 2.12592 1.87138 1.76697 2.34923 2.16686 2.22922 2.09024 1.96359 1.79789 2.02496 2.18490 2.07333 1.92919 1.91724 1.84635 1.91205 1.93246 1.92581 1.93089 1.92631 1.95871 1.88564 1.91181 1.84742 1.93014 1.95946 1.92443 1.91197 1.88722 1.84764 1.95570 1.94475 1.90185 1.90809 1.89311 1.85702 1.95538 1.94402 1.90288 1.90792 1.89335 1.85700 1.96626 1.91819 1.90015 1.91814 1.89986 1.85788 1.17854 -1.94387 -3.01293 0.14784 -0.92448 2.23630 -3.14106 0.01816 0.00176 -3.12221 0.01746 3.14103 -3.12522 -0.00165 -0.00148 3.14128 3.12495 -0.01547 -0.95116 1.16084 -3.04390 2.21132 -1.95986 0.11858 3.12588 0.00071 0.00054 3.14104 3.03388 0.94782 -1.10821 0.91879 -1.16726 3.05989 -1.20913 2.98801 0.93197 -3.04123 1.10066 -0.95490 -0.91894 -3.06024 1.16739 1.21296 -0.92834 -2.98390 -0.96662 -3.11087 1.12849 1.14375 -1.00050 -3.04432 -3.13480 1.00413 -1.03969 0.96653 3.10980 -1.12937 3.13527 -1.00465 1.03936 -1.14208 1.00119 3.04520 1.01198 -3.12585 -1.09722 -3.10634 -0.96099 1.06765 -1.08822 1.05713 3.08577 -1.01237 3.12544 1.09700 3.10723 0.96185 -1.06659 1.08910 -1.05628 -3.08472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004255 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.878624e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4566 1.0893 1.0869 1.0886 1.0765 1.3845 1.3554 1.3575 1.6119 1.3042 1.3159 1.0109 1.6344 1.6369 1.2383 1.5341 1.1038 1.099 1.5341 1.0991 1.1035 1.5318 1.0979 1.0988 1.5319 1.098 1.0988 1.0966 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.313 107.9471 108.9622 110.178 110.2091 110.1848 130.9725 121.8055 107.2219 101.2397 134.6018 124.1509 127.7238 119.7625 112.5056 103.0112 116.0214 125.1856 118.7929 110.535 109.8497 105.7879 109.5524 110.7216 110.3409 110.6313 110.3694 112.2258 108.0396 109.5384 105.8493 110.5887 112.2687 110.2618 109.5478 108.1297 105.8621 112.0531 111.4259 108.9677 109.3258 108.467 106.3995 112.0352 111.3845 109.0272 109.3156 108.4808 106.3984 112.6585 109.9045 108.8707 109.9012 108.8539 106.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 67.6507 -111.234 -172.5006 8.6147 -52.8442 128.2711 -179.9706 1.0417 0.1016 -178.8861 1.0165 179.9685 -179.0477 -0.0957 -0.0853 179.9868 179.0437 -0.8842 -54.5056 66.5037 -174.4103 126.6943 -112.2965 6.7895 179.0866 0.0415 0.0311 179.9638 173.829 54.3071 -63.4953 52.6433 -66.8786 175.319 -69.2772 171.2008 53.3985 -174.2505 63.0622 -54.7127 -52.6518 -175.3391 66.886 69.4966 -53.1907 -170.9656 -55.3838 -178.2406 64.6571 65.5316 -57.3252 -174.4275 -179.6115 57.5316 -59.5706 55.3781 178.1782 -64.7085 179.6377 -57.5622 59.5511 -65.4364 57.3637 174.477 57.9826 -179.098 -62.8655 -177.9797 -55.0602 61.1722 -62.35 60.5695 176.8019 -58.004 179.0747 62.8537 178.0313 55.11 -61.111 62.4008 -60.5206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 28 28 28 1.00e+00 60 F 0.000000 2.527803 0.000000 2.829485 1.077647 0.000000 3.634308 1.386414 2.244975 0.000000 1.456222 1.357039 2.131985 2.209277 0.000000 2.389022 2.217812 3.225804 2.274806 1.308251 0.000000 3.447280 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.16980 0.23549 0.23439 0.74137 0.43466 0.55671 0.55493 0.49832 0.11220 0.35065 0.33829 0.12107 -0.00729 0.01210 0.00453 0.01321 0.00828 0.00692 0.01850 0.00965 1.10437 0.88464 0.22594 0.20650 0.21025 0.75506 0.50882 0.48608 0.49740 0.49005 0.14875 0.24233 0.29489 0.52495 0.00173 0.03984 0.05635 0.00912 0.01791 0.01057 0.01248 0.02085 0.26809 0.47938 0.00917 -0.05124 0.00456 0.01072 0.01076 1.10478 0.88434 0.26156 0.17888 0.16880 0.78881 0.58621 0.43586 0.41892 0.50614 0.16046 0.17560 0.20281 0.01142 -0.29097 0.08454 0.02721 0.01340 0.01677 0.01425 0.02335 0.01380 1.09540 0.89596 0.26178 0.26295 0.26337 0.87233 0.60415 0.60367 0.60507 0.60245 0.31173 0.36716 0.39092 -0.33272 -0.06875 -0.08260 -0.07511 0.01229 0.01155 0.00682 0.01294 0.01266 1.09588 0.89545 0.21910 0.26714 0.25202 0.92929 0.52302 0.60421 0.57641 0.81866 0.14703 0.32482 0.32361 -0.06334 0.06574 0.04734 0.03190 0.01077 0.01185 0.00970 0.01141 0.01552 1.09535 0.89585 0.24483 0.27305 0.27753 0.86786 0.57445 0.62244 0.63157 0.62505 0.25486 0.40303 0.44667 -0.34277 0.20497 -0.00795 0.00737 0.00645 0.01157 0.00474 0.01126 0.01253 0.26405 0.38103 -0.10105 -0.02668 0.01402 0.01063 0.01295 0.27002 0.47121 0.02003 -0.00933 0.00502 0.01058 0.00642 0.26936 0.46820 0.02336 0.00590 0.00380 0.01121 0.00712 0.27008 0.47243 0.03049 -0.00590 0.00351 0.00523 0.01337 1.13178 0.85515 0.15057 0.17411 0.17431 0.58580 0.35307 0.39478 0.39729 0.16792 0.09682 0.13628 0.15506 0.09517 -0.02170 0.05483 0.06690 0.02442 0.02011 0.02123 0.02317 0.02281 1.10436 0.88498 0.19898 0.22837 0.20595 0.73078 0.48182 0.54007 0.48701 0.49329 0.27603 0.36873 0.34108 -0.06925 -0.00722 -0.04100 0.05334 0.01017 0.00998 0.00758 0.00804 0.01098 1.10437 0.88498 0.20170 0.20591 0.22528 0.73140 0.48774 0.48773 0.53245 0.49160 0.27422 0.33671 0.37268 -0.06365 0.00172 0.05432 -0.03743 0.00762 0.01303 0.00563 0.01334 0.00721 1.10435 0.88506 0.21195 0.21298 0.20804 0.73479 0.51225 0.50485 0.50520 0.47276 0.26991 0.33249 0.24617 0.07728 -0.01490 0.03204 -0.02464 0.01346 0.01614 0.00686 0.01627 0.00812 1.10435 0.88506 0.21153 0.20752 0.21389 0.73488 0.50978 0.50677 0.50591 0.47279 0.28221 0.22377 0.34192 0.09109 -0.03989 -0.00291 0.04120 0.01266 0.01360 0.00782 0.01393 0.01280 1.10434 0.88502 0.21433 0.21021 0.21016 0.73497 0.50708 0.50919 0.50829 0.47862 0.34618 0.25073 0.26097 0.08153 0.03726 -0.01774 -0.02712 0.01209 0.01256 0.01210 0.01046 0.01206 0.27489 0.49194 0.07339 -0.00887 0.00468 0.01219 0.00467 0.27383 0.48602 0.07421 0.00159 0.00839 0.00559 0.00722 0.27483 0.49216 0.07214 -0.01033 0.00522 0.00479 0.01153 0.27382 0.48608 0.07491 0.00364 0.00835 0.00546 0.00740 0.27448 0.48967 0.06534 -0.01924 0.01048 0.00601 0.00509 0.27365 0.48808 0.08318 0.02304 0.00848 0.00542 0.00716 0.26015 0.53943 0.35093 -0.02138 0.00424 0.00278 0.00405 0.27308 0.49213 0.08978 -0.01286 0.00464 0.01186 0.00644 0.27229 0.49209 0.10571 -0.01490 0.00829 0.00537 0.00872 0.27226 0.49343 0.11082 -0.01044 0.00820 0.00729 0.00692 0.27306 0.49149 0.08982 -0.01677 0.00481 0.00670 0.01140 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.403048 -0.748886 0.268562 0.213053 0.365940 -0.117520 -0.120722 0.445050 0.226042 0.211062 0.210801 -0.079866 -0.324095 -0.338534 -0.331413 -0.350701 -0.353300 0.147114 0.143148 0.149655 0.140342 0.168166 0.110987 -0.140198 0.134936 0.122430 0.111520 0.139476 -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 -0.374345 -0.370021 -0.345565 -0.318541 -0.299091 0.011407 0.032698 0.050918 0.052053 0.059327 1.113650 1.383370 1.303818 1.074780 1.300361 1.950808 0.149074 0.149941 0.146957 0.241495 5.012963108210D+02 9.4664 3.5072 -1.4039 10.1923 -106.0107 -89.7158 -79.4347 -24.3119 13.4811 1.9420 -14.2903 2.0046 12.2857 -24.3119 13.4811 1.9420 755.8914 487.6390 -213.4222 264.6295 237.4214 -115.7134 220.2575 152.2024 -73.9188 -19.0704 -6086.8548 -2904.8433 -1009.7230 -2052.4172 1065.7711 -1890.9746 582.4587 930.8510 573.1417 -1611.3152 -1161.7558 -628.9606 273.7801 343.7649 -605.5314 0 -503.529397 8.98E-9 1.416E-6 -10.624492,1.4903786,9.1341134,-18.0752808,10.0228961,1.4438379 C01 [X(C8H16B1N3)] 3.7243624 1.3798358 -0.5523396 -0.000001385 0.000005695 -0.000003125 -0.000001263 -0.000000889 -0.000000732 -0.000001295 -0.000000439 -0.000001790 -0.000001636 0.000000468 -0.000000751 -0.000001434 -0.000003651 -0.000001276 0.000000179 0.000001129 -0.000001635 0.000000468 -0.000001202 0.000001604 -0.000001691 -0.000000111 -0.000000664 -0.000001889 0.000000720 0.000000485 0.000002530 -0.000000030 -0.000003905 0.000002040 -0.000000550 -0.000004773 0.000000134 -0.000000259 0.000000763 -0.000000307 -0.000000317 0.000000146 0.000000573 -0.000000027 0.000000960 -0.000000031 -0.000000034 0.000001223 0.000000716 -0.000000006 0.000001128 0.000000896 -0.000000056 0.000001413 0.000000114 -0.000000243 0.000001270 -0.000000526 -0.000000283 0.000001468 0.000001427 0.000000058 0.000001628 0.000000318 -0.000000034 0.000001735 0.000000801 -0.000000115 0.000001896 0.000001179 -0.000000111 0.000001197 -0.000000920 0.000000206 0.000000531 0.000000542 0.000000156 0.000000481 0.000001049 0.000000034 0.000000248 0.000000254 -0.000000057 0.000000252 -0.000000843 -0.000000053 0.000000222 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5499,-.5376,.3657;-.7204,-1.5418,.8261;-.3543,-2.2641,1.5354;-2.0002,-1.2973,.358;.1064,-.6597,.2135;-.527,.1297,-.609;-1.7756,-.272,-.5029;-2.485,.1926,-1.0532;2.0323,-1.4187,-.0555;1.8684,.3548,-.1667;1.7877,-.4485,1.4242;-3.4537,-1.9275,.6551;-3.4328,-3.5466,.4331;-3.9015,-1.5911,2.1932;-4.7684,-4.1682,.8613;-5.2158,-2.3021,2.5402;-5.1306,-3.8137,2.3069;-4.7577,-5.2601,.7467;-5.5639,-3.7948,.2016;-5.5118,-2.1112,3.5801;-6.0194,-1.8971,1.9096;-6.0807,-4.2878,2.5808;-4.3678,-4.2343,2.978;-4.2262,-1.3852,-.1465;-4.0098,-.5116,2.3689;-3.1276,-1.9356,2.9006;-2.6322,-4.0071,1.0375;-3.2173,-3.8206,-.6091; Gaussian 16 GINC-IRENE3037 ZOUBRITL QHBcyclo-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 0 148.9167 AuxInfo=1/0/N:1,17,15,16,13,14,2,4,12,7,6,5/E:(3,4)(5,6)/CRV:7.3,8.3,9.4,11.2/rA:28nCC3HC3NN2NHHHHB4CCCCCHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s14;s15s16;s15;s15;s16;s16;s17;s17;s12;s14;s14;s13;s13;/rC:1.5499,-.5376,.3657;-.7204,-1.5418,.8261;-.3543,-2.2641,1.5354;-2.0002,-1.2973,.358;.1064,-.6597,.2135;-.527,.1297,-.609;-1.7756,-.272,-.5029;-2.485,.1926,-1.0532;2.0323,-1.4187,-.0555;1.8684,.3548,-.1667;1.7877,-.4485,1.4242;-3.4537,-1.9275,.6551;-3.4328,-3.5466,.4331;-3.9015,-1.5911,2.1932;-4.7684,-4.1682,.8613;-5.2158,-2.3021,2.5402;-5.1306,-3.8137,2.3069;-4.7577,-5.2601,.7467;-5.5639,-3.7948,.2016;-5.5118,-2.1112,3.5801;-6.0194,-1.8971,1.9096;-6.0807,-4.2878,2.5808;-4.3678,-4.2343,2.978;-4.2262,-1.3852,-.1465;-4.0098,-.5116,2.3689;-3.1276,-1.9356,2.9006;-2.6322,-4.0071,1.0375;-3.2173,-3.8206,-.6091; QHBcyclo-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 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4566 1.0893 1.0869 1.0886 1.0765 1.3845 1.3554 1.3575 1.6119 1.3042 1.3159 1.0109 1.6344 1.6369 1.2383 1.5341 1.1038 1.099 1.5341 1.0991 1.1035 1.5318 1.0979 1.0988 1.5319 1.098 1.0988 1.0966 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.313 107.9471 108.9622 110.178 110.2091 110.1848 130.9725 121.8055 107.2219 101.2397 134.6018 124.1509 127.7238 119.7625 112.5056 103.0112 116.0214 125.1856 118.7929 110.535 109.8497 105.7879 109.5524 110.7216 110.3409 110.6313 110.3694 112.2258 108.0396 109.5384 105.8493 110.5887 112.2687 110.2618 109.5478 108.1297 105.8621 112.0531 111.4259 108.9677 109.3258 108.467 106.3995 112.0352 111.3845 109.0272 109.3156 108.4808 106.3984 112.6585 109.9045 108.8707 109.9012 108.8539 106.4486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 23 67.6507 -111.234 -172.5006 8.6147 -52.8442 128.2711 -179.9706 1.0417 0.1016 -178.8861 1.0165 179.9685 -179.0477 -0.0957 -0.0853 179.9868 179.0437 -0.8842 -54.5056 66.5037 -174.4103 126.6943 -112.2965 6.7895 179.0866 0.0415 0.0311 179.9638 173.829 54.3071 -63.4953 52.6433 -66.8786 175.319 -69.2772 171.2008 53.3985 -174.2505 63.0622 -54.7127 -52.6518 -175.3391 66.886 69.4966 -53.1907 -170.9656 -55.3838 -178.2406 64.6571 65.5316 -57.3252 -174.4275 -179.6115 57.5316 -59.5706 55.3781 178.1782 -64.7085 179.6377 -57.5622 59.5511 -65.4364 57.3637 174.477 57.9826 -179.098 -62.8655 -177.9797 -55.0602 61.1722 -62.35 60.5695 176.8019 -58.004 179.0747 62.8537 178.0313 55.11 -61.111 62.4008 -60.5206 -176.7415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00106 0.00387 0.00407 0.00493 0.00824 0.01162 0.01297 0.01346 0.01548 0.01882 0.03028 0.03297 0.03411 0.03626 0.03695 0.03835 0.03850 0.03898 0.04553 0.04572 0.04819 0.04892 0.05562 0.05661 0.05852 0.05932 0.06009 0.06033 0.06554 0.06708 0.07078 0.07584 0.07675 0.09181 0.09576 0.10302 0.10518 0.10676 0.11915 0.13603 0.15531 0.15678 0.16201 0.18122 0.18188 0.18665 0.19904 0.20092 0.20299 0.21054 0.25108 0.25336 0.26850 0.26924 0.27289 0.28567 0.31231 0.31344 0.32019 0.32131 0.32296 0.32300 0.32475 0.32876 0.33001 0.33478 0.34542 0.34976 0.35520 0.36021 0.37876 0.38734 0.40701 0.47499 0.49281 0.50406 0.59228 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00055766 0.00000057 0.00000055 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.75263 2.05839 2.05394 2.05722 2.03421 2.61624 2.56125 2.56529 3.04598 2.46458 2.48664 1.91039 3.08863 3.09337 2.34004 2.89904 2.08595 2.07677 2.89898 2.07702 2.08539 2.89476 2.07482 2.07642 2.89479 2.07488 2.07644 2.07230 2.07800 1.90787 1.88403 1.90175 1.92297 1.92351 1.92309 2.28590 2.12591 1.87138 1.76697 2.34925 2.16684 2.22920 2.09025 1.96359 1.79788 2.02496 2.18490 2.07333 1.92920 1.91724 1.84635 1.91205 1.93246 1.92581 1.93088 1.92631 1.95871 1.88565 1.91181 1.84742 1.93014 1.95946 1.92443 1.91197 1.88722 1.84764 1.95569 1.94475 1.90184 1.90809 1.89311 1.85702 1.95538 1.94403 1.90288 1.90792 1.89335 1.85700 1.96626 1.91820 1.90015 1.91814 1.89986 1.85788 1.18073 -1.94140 -3.01070 0.15035 -0.92230 2.23875 -3.14108 0.01818 0.00177 -3.12215 0.01774 3.14104 -3.12497 -0.00167 -0.00149 3.14136 3.12490 -0.01543 -0.95130 1.16071 -3.04403 2.21123 -1.95994 0.11850 3.12565 0.00072 0.00054 3.14096 3.03389 0.94784 -1.10820 0.91880 -1.16725 3.05989 -1.20912 2.98802 0.93198 -3.04125 1.10064 -0.95492 -0.91895 -3.06024 1.16738 1.21294 -0.92835 -2.98391 -0.96663 -3.11089 1.12848 1.14374 -1.00051 -3.04433 -3.13481 1.00412 -1.03970 0.96653 3.10980 -1.12938 3.13527 -1.00465 1.03936 -1.14208 1.00119 3.04520 1.01199 -3.12585 -1.09721 -3.10633 -0.96098 1.06766 -1.08821 1.05714 3.08578 -1.01236 3.12544 1.09700 3.10723 0.96185 -1.06659 1.08910 -1.05628 -3.08472 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00007 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00207 -0.00233 -0.00211 -0.00237 -0.00206 -0.00232 0.00002 -0.00002 -0.00002 -0.00006 -0.00026 -0.00002 -0.00023 0.00002 0.00001 -0.00007 0.00005 -0.00004 0.00014 0.00014 0.00014 0.00009 0.00009 0.00009 0.00022 -0.00001 -0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00004 -0.00000 0.00007 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00207 -0.00233 -0.00211 -0.00237 -0.00206 -0.00232 0.00002 -0.00002 -0.00002 -0.00006 -0.00026 -0.00002 -0.00023 0.00002 0.00001 -0.00007 0.00005 -0.00004 0.00014 0.00014 0.00014 0.00009 0.00009 0.00009 0.00022 -0.00001 -0.00000 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.75263 2.05838 2.05394 2.05723 2.03421 2.61623 2.56125 2.56529 3.04598 2.46459 2.48664 1.91039 3.08863 3.09337 2.34004 2.89904 2.08595 2.07677 2.89898 2.07702 2.08539 2.89476 2.07482 2.07642 2.89479 2.07488 2.07644 2.07230 2.07800 1.90783 1.88403 1.90182 1.92296 1.92349 1.92310 2.28589 2.12592 1.87138 1.76697 2.34923 2.16685 2.22922 2.09024 1.96359 1.79789 2.02496 2.18490 2.07333 1.92919 1.91724 1.84635 1.91205 1.93246 1.92581 1.93089 1.92631 1.95871 1.88564 1.91181 1.84742 1.93014 1.95946 1.92443 1.91197 1.88722 1.84764 1.95570 1.94475 1.90185 1.90809 1.89311 1.85702 1.95538 1.94402 1.90288 1.90792 1.89335 1.85700 1.96626 1.91819 1.90015 1.91814 1.89986 1.85788 1.17866 -1.94373 -3.01281 0.14798 -0.92436 2.23643 -3.14106 0.01816 0.00176 -3.12221 0.01748 3.14103 -3.12520 -0.00165 -0.00148 3.14129 3.12495 -0.01547 -0.95116 1.16085 -3.04390 2.21132 -1.95986 0.11859 3.12587 0.00071 0.00054 3.14104 3.03388 0.94783 -1.10821 0.91879 -1.16726 3.05989 -1.20913 2.98801 0.93197 -3.04123 1.10066 -0.95490 -0.91894 -3.06024 1.16739 1.21295 -0.92834 -2.98390 -0.96662 -3.11087 1.12849 1.14375 -1.00050 -3.04432 -3.13480 1.00413 -1.03969 0.96653 3.10980 -1.12937 3.13527 -1.00465 1.03936 -1.14208 1.00119 3.04520 1.01198 -3.12585 -1.09722 -3.10634 -0.96099 1.06765 -1.08822 1.05713 3.08577 -1.01236 3.12544 1.09700 3.10723 0.96185 -1.06659 1.08910 -1.05628 -3.08472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004009 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.560988e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 5 9 10 11 3 4 5 7 12 6 7 8 13 14 24 15 27 28 16 25 26 17 18 19 17 20 21 22 23 1.4566 1.0893 1.0869 1.0886 1.0765 1.3845 1.3554 1.3575 1.6119 1.3042 1.3159 1.0109 1.6344 1.6369 1.2383 1.5341 1.1038 1.099 1.5341 1.0991 1.1035 1.5318 1.0979 1.0988 1.5319 1.098 1.0988 1.0966 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 27 12 12 12 16 16 25 13 13 13 17 17 18 14 14 14 17 17 20 15 15 15 16 16 22 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 24 14 24 24 15 27 28 27 28 28 16 25 26 25 26 26 17 18 19 18 19 19 17 20 21 20 21 21 16 22 23 22 23 23 109.313 107.9471 108.9622 110.178 110.2091 110.1848 130.9725 121.8055 107.2219 101.2397 134.6018 124.1509 127.7238 119.7625 112.5056 103.0112 116.0214 125.1856 118.7929 110.535 109.8497 105.7879 109.5524 110.7216 110.3409 110.6313 110.3694 112.2258 108.0396 109.5384 105.8493 110.5887 112.2687 110.2618 109.5478 108.1297 105.8621 112.0531 111.4259 108.9677 109.3258 108.467 106.3995 112.0352 111.3845 109.0272 109.3156 108.4808 106.3984 112.6585 109.9045 108.8707 109.9012 108.8539 106.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 24 24 24 4 4 4 13 13 13 24 24 24 12 12 12 27 27 27 28 28 28 12 12 12 25 25 25 26 26 26 13 13 13 18 18 18 19 19 19 14 14 14 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 24 13 14 24 7 7 4 8 15 27 28 15 27 28 15 27 28 16 25 26 16 25 26 16 25 26 17 18 19 17 18 19 17 18 19 17 20 21 17 20 21 17 20 21 16 22 23 16 22 23 16 22 23 15 22 23 15 22 23 15 22 67.6507 -111.234 -172.5006 8.6147 -52.8442 128.2711 -179.9706 1.0417 0.1016 -178.8861 1.0165 179.9685 -179.0477 -0.0957 -0.0853 179.9868 179.0437 -0.8842 -54.5056 66.5037 -174.4103 126.6943 -112.2965 6.7895 179.0866 0.0415 0.0311 179.9638 173.829 54.3071 -63.4953 52.6433 -66.8786 175.319 -69.2772 171.2008 53.3985 -174.2505 63.0622 -54.7127 -52.6518 -175.3391 66.886 69.4966 -53.1907 -170.9656 -55.3838 -178.2406 64.6571 65.5316 -57.3252 -174.4275 -179.6115 57.5316 -59.5706 55.3781 178.1782 -64.7085 179.6377 -57.5622 59.5511 -65.4364 57.3637 174.477 57.9826 -179.098 -62.8655 -177.9797 -55.0602 61.1722 -62.35 60.5695 176.8019 -58.004 179.0747 62.8537 178.0313 55.11 -61.111 62.4008 -60.5206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.524808 0.000000 2.823982 1.076456 0.000000 3.630408 1.384453 2.242731 0.000000 1.456627 1.355354 2.129229 2.205632 0.000000 2.389307 2.211595 3.218495 2.267516 1.304202 0.000000 3.447240 2.119466 3.184818 1.357492 2.050665 1.315875 0.000000 4.338958 3.107080 4.156453 2.108633 3.007687 2.008719 1.010936 0.000000 1.089256 2.893101 2.990255 4.055446 2.087519 3.042078 4.001894 4.898777 0.000000 1.086897 3.359347 3.833601 4.239212 2.068527 2.446335 3.712786 4.445749 1.784537 0.000000 1.088634 2.800672 2.810156 4.025580 2.082652 3.134716 4.054865 4.980433 1.786299 1.784102 0.000000 5.201048 2.765627 3.239499 1.611863 3.804742 3.794122 2.626321 2.889869 5.555178 5.848864 5.500091 0.000000 5.821182 3.395729 3.512446 2.667906 4.572576 4.800572 3.787600 4.133953 5.885146 6.609447 6.151008 1.634434 0.000000 5.845258 3.462743 3.669908 2.658858 4.566140 4.711779 3.678129 3.965766 6.347965 6.530548 5.853515 1.636942 2.672406 0.000000 7.303943 4.825494 4.854317 4.019776 6.040905 6.214777 5.098873 5.281663 7.392602 8.097068 7.558822 2.606115 1.534107 3.027683 0.000000 7.322341 4.870816 4.964450 4.014000 6.036276 6.149480 5.021643 5.156852 7.749451 8.035765 7.330121 2.607513 3.027838 1.534076 2.549724 0.000000 7.689552 5.177203 5.080276 4.464287 6.461823 6.726483 5.629772 5.859989 7.913536 8.513595 7.743767 3.016314 2.542580 2.542301 1.531841 1.531858 0.000000 7.888767 5.489221 5.384040 4.843438 6.716170 6.984768 5.944393 6.175518 7.842490 8.733134 8.151867 3.579825 2.188508 4.035688 1.097948 3.489423 2.159914 0.000000 7.825736 5.378235 5.591240 4.354578 6.479272 6.436577 5.220936 5.191722 7.963350 8.520278 8.169384 2.854059 2.157925 3.403881 1.098796 2.796092 2.149469 1.758997 0.000000 7.916873 5.555774 5.550211 4.834947 6.708603 6.886163 5.832109 5.994739 8.403105 8.636490 7.790756 3.581303 4.035655 2.187984 3.489373 1.097977 2.159819 4.302574 3.775097 0.000000 7.843878 5.420320 5.689345 4.349939 6.475600 6.373242 5.145050 5.063326 8.301902 8.461743 7.955220 2.856206 3.404629 2.158672 2.796724 1.098806 2.149668 3.775408 2.593431 1.759015 0.000000 8.786139 6.273106 6.162782 5.525830 7.552929 7.780282 6.646044 6.797719 9.000169 9.606853 8.831169 4.022526 3.488983 3.488747 2.166312 2.166285 1.096613 2.461553 2.484029 2.461682 2.483886 0.000000 7.450435 5.018331 4.698005 4.593091 6.359130 6.831063 5.876773 6.276416 7.621803 8.357061 7.391680 3.398998 2.797089 2.796403 2.155306 2.155103 1.099629 2.486533 3.054852 2.485750 3.054825 1.759159 0.000000 5.860377 3.641597 4.311948 2.284206 4.407641 4.024079 2.715153 2.518655 6.259302 6.338239 6.285860 1.238296 2.374234 2.371111 3.009043 3.006337 3.568491 4.011814 2.777878 4.008431 2.775814 4.393399 4.230820 0.000000 5.909633 3.776483 4.138740 2.949559 4.648726 4.626986 3.646407 3.811996 6.573299 6.460183 5.874321 2.291555 3.645798 1.099111 4.027292 2.165586 3.487664 5.073373 4.229872 2.506412 2.483794 4.312020 3.789219 2.671555 0.000000 5.500846 3.202056 3.108568 2.853674 4.393981 4.831775 4.022342 4.535907 5.969172 6.294066 5.343376 2.269043 2.962592 1.103540 3.440216 2.150524 2.809135 4.283482 4.083652 2.485370 3.057118 3.788880 2.613056 3.285473 1.757521 0.000000 5.475187 3.126773 2.911050 2.864253 4.402620 4.925007 4.130051 4.693628 5.445337 6.382123 5.687517 2.268430 1.103837 2.963696 2.149592 3.440973 2.809051 2.484502 3.055987 4.283871 4.084856 3.788515 2.613347 3.288903 3.986084 2.829696 0.000000 5.869793 3.672516 3.901091 2.963752 4.659916 4.779426 3.831785 4.103598 5.799534 6.595077 6.368370 2.288664 1.098977 3.645806 2.165392 4.027168 3.487658 2.506651 2.482830 5.073135 4.230320 4.311920 3.789784 2.676342 4.521760 3.984876 1.757503 0.000000 2.3997333 0.4234446 0.4166324 1 -503.529396970 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 6.01D+01 2.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 6.64D+00 6.12D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 1.69D-01 4.05D-02. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.44D-03 3.55D-03. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.09D-05 2.84D-04. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 6.69D-08 1.95D-05. 83 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 4.25D-10 1.58D-06. 31 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 2.38D-12 1.21D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 1.27D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 621 with 87 vectors. Isotropic polarizability for W= 0.000000 149.28 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 -0.374345 -0.370021 -0.345565 -0.318541 -0.299091 0.011407 0.032698 0.050918 0.052053 0.059327 1.113650 1.383370 1.303818 1.074780 1.300361 1.950808 0.149074 0.149941 0.146957 0.241495 5.012963120685D+02 PT76136.200S 2021-04-16T00:52:41.000 -10.33016 -10.24676 -10.24402 -10.24390 -10.21691 -10.21641 -6.74907 -1.27806 -1.08648 -0.95947 -0.89505 -0.87517 -0.79665 -0.78654 -0.74929 -0.74462 -0.67983 -0.65612 -0.63625 -0.62468 -0.60486 -0.56210 -0.55590 -0.55013 -0.53362 -0.51963 -0.49039 -0.48226 -0.46687 -0.45257 -0.43453 -0.42519 -0.40868 -0.39805 -0.38039 -0.37435 -0.37002 -0.34557 -0.31854 -0.29909 0.01141 0.03270 0.05092 0.05205 0.05933 0.06225 0.07079 0.07218 0.07879 0.08209 0.08510 0.09008 0.09056 0.09699 0.10206 0.11137 0.11668 0.11810 0.12642 0.12915 0.14156 0.14498 0.15000 0.15235 0.15769 0.16390 0.16566 0.17135 0.17416 0.17676 0.18657 0.18830 0.19206 0.19573 0.19813 0.20205 0.20535 0.20922 0.21042 0.21336 0.21925 0.22316 0.22636 0.22645 0.22953 0.23500 0.24081 0.24379 0.24453 0.24659 0.25380 0.25614 0.25820 0.26955 0.26989 0.27346 0.27412 0.28665 0.29128 0.29696 0.29927 0.30804 0.31434 0.31776 0.32504 0.33402 0.33458 0.33834 0.34144 0.35098 0.35545 0.36411 0.36613 0.36939 0.37188 0.38113 0.38571 0.39367 0.39756 0.40099 0.41363 0.42583 0.43336 0.43545 0.44144 0.44513 0.44832 0.45143 0.45994 0.46234 0.48065 0.50270 0.50674 0.51571 0.52742 0.55356 0.55861 0.56619 0.57247 0.58261 0.60041 0.60157 0.61695 0.64115 0.65256 0.66424 0.66738 0.68156 0.68950 0.70070 0.71780 0.73038 0.73375 0.73776 0.73832 0.74441 0.75634 0.76100 0.77380 0.77813 0.78297 0.79662 0.79935 0.80820 0.81271 0.81770 0.84664 0.85391 0.85914 0.86732 0.87537 0.87883 0.88077 0.88388 0.88971 0.89329 0.90562 0.93013 0.93168 0.94487 0.96060 0.97074 0.97506 1.00201 1.01162 1.01922 1.02558 1.04661 1.06522 1.06992 1.09184 1.10490 1.13113 1.14090 1.15840 1.18858 1.22082 1.23712 1.25878 1.26348 1.28547 1.29259 1.33240 1.33630 1.35008 1.36808 1.37473 1.40378 1.40831 1.41144 1.44727 1.46402 1.49058 1.50888 1.51989 1.54751 1.56458 1.59572 1.61223 1.62427 1.63291 1.65323 1.66086 1.68629 1.68927 1.70133 1.71069 1.72040 1.72589 1.74056 1.75264 1.76001 1.76801 1.77144 1.79228 1.81471 1.82042 1.82595 1.84176 1.84937 1.86569 1.86842 1.89625 1.91331 1.91880 1.92242 1.92530 1.93071 1.93693 1.94878 1.96026 1.99156 1.99274 2.02150 2.03309 2.04169 2.08573 2.09350 2.12896 2.15992 2.16458 2.17209 2.19253 2.20411 2.21207 2.22098 2.27633 2.29374 2.31034 2.31897 2.33020 2.35412 2.37186 2.37964 2.39348 2.40412 2.42923 2.43701 2.45994 2.46550 2.51018 2.51148 2.52175 2.53527 2.54784 2.58031 2.59179 2.62128 2.62465 2.63361 2.63965 2.66103 2.66495 2.69695 2.71757 2.74996 2.75843 2.76874 2.77084 2.78135 2.79804 2.80791 2.81886 2.82569 2.84762 2.86459 2.87540 2.89296 2.91573 2.92380 2.94745 2.95344 2.95888 2.98880 3.02040 3.02731 3.03812 3.04034 3.06972 3.08737 3.09309 3.10181 3.12190 3.12760 3.17045 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0.00424 0.00278 0.00405 0.27308 0.49213 0.08978 -0.01286 0.00464 0.01186 0.00644 0.27229 0.49209 0.10571 -0.01490 0.00829 0.00537 0.00872 0.27226 0.49343 0.11082 -0.01044 0.00820 0.00729 0.00692 0.27306 0.49149 0.08982 -0.01677 0.00481 0.00670 0.01140 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 C C H C N N N H H H H B C C C C C H H H H H H H H H H H -0.403048 -0.748886 0.268562 0.213053 0.365939 -0.117520 -0.120723 0.445050 0.226042 0.211062 0.210801 -0.079866 -0.324095 -0.338534 -0.331413 -0.350701 -0.353300 0.147114 0.143148 0.149655 0.140342 0.168166 0.110987 -0.140198 0.134936 0.122430 0.111520 0.139475 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 16 17 C C C N N N B C C C C C 0.244857 -0.480324 0.213053 0.365939 -0.117520 0.324327 -0.220064 -0.073099 -0.081168 -0.041151 -0.060704 -0.074147 -0.00000 170.776 17.436 142.909 -8.462 -14.832 134.164 149.817 4.541 137.365 1.759 -16.982 133.371 -8.4119 0.0006 0.0006 0.0008 7.4139 14.9811 30.0602 67.4098 71.6206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9882 67.3023 71.3379 84.9095 177.7290 218.6637 224.1655 253.9111 331.1852 371.7862 383.2838 416.7014 428.0594 487.6209 664.0012 685.6430 708.2386 726.8122 731.7680 781.4129 785.2528 829.9509 835.6340 846.7393 872.3914 914.2861 962.4647 963.5586 1033.7109 1036.9571 1050.7112 1062.6667 1082.9388 1093.5960 1097.3826 1121.6504 1138.9470 1151.4050 1158.0981 1172.2963 1238.2139 1241.6284 1258.0282 1290.7173 1306.5581 1314.5361 1326.8005 1363.4023 1377.9585 1381.3467 1404.9966 1453.8708 1456.4465 1461.4295 1464.3340 1485.2847 1486.2102 1487.2308 1488.9243 1500.3619 1520.9363 1600.0987 2282.1884 2959.0351 2963.3448 2997.5457 2999.8055 3003.2249 3019.9248 3022.5785 3038.1294 3042.2143 3055.6352 3088.6864 3178.6811 3202.9490 3305.5917 3654.4099 3.6777 3.4445 3.2537 1.0675 2.6414 3.2151 1.7947 5.1199 1.9792 4.0537 2.2340 3.3371 2.6534 1.6928 3.2041 4.2767 4.5455 1.4537 2.6256 1.2271 2.7349 1.3862 2.3395 1.3497 1.7372 2.4316 1.5358 1.9674 1.7424 2.0520 1.3192 2.5383 1.9578 2.7534 1.6975 1.6079 1.2474 1.5154 1.3461 1.7077 1.4918 1.9853 1.6232 1.2306 1.4919 4.4556 1.2659 1.3519 1.5352 1.5133 3.6766 2.3168 1.4424 1.0962 1.0947 1.0938 1.5548 1.0933 1.3786 1.1023 1.4615 3.5075 1.0818 1.0665 1.0657 1.0622 1.0634 1.0698 1.0887 1.0889 1.1040 1.0962 1.1002 1.0324 1.1070 1.1067 1.1010 1.0837 0.0018 0.0092 0.0098 0.0045 0.0492 0.0906 0.0531 0.1945 0.1279 0.3301 0.1934 0.3414 0.2865 0.2371 0.8323 1.1846 1.3434 0.4524 0.8284 0.4415 0.9936 0.5626 0.9625 0.5702 0.7790 1.1976 0.8382 1.0762 1.0970 1.3000 0.8581 1.6889 1.3527 1.9401 1.2044 1.1919 0.9534 1.1837 1.0637 1.3827 1.3475 1.8033 1.5135 1.2079 1.5005 4.5363 1.3130 1.4807 1.7174 1.7013 4.2761 2.8853 1.8027 1.3794 1.3830 1.4217 2.0234 1.4248 1.8007 1.4620 1.9919 5.2910 3.3198 5.5020 5.5136 5.6232 5.6379 5.6852 5.8501 5.8612 6.0038 5.9777 6.0522 5.8029 6.5901 6.6891 7.0879 8.5270 0.0421 1.8183 1.4660 0.1023 2.0332 0.5114 0.3681 5.0916 0.5562 5.5734 1.9170 0.0233 11.6342 1.5578 1.2716 7.5828 3.3013 4.4657 7.8094 86.3381 9.8333 15.0396 1.1578 6.1546 1.1276 1.6084 4.3481 3.7198 2.5588 26.9923 11.5314 6.7334 5.0574 71.3915 2.7962 20.4403 7.9453 19.6712 0.8154 31.0887 33.6444 80.1402 22.6194 0.0107 6.0068 2.7362 1.2053 0.0434 11.4720 0.0072 43.4644 12.9120 4.5359 2.0934 3.1916 6.2718 21.4485 8.8058 20.1956 2.2660 4.5480 50.0514 376.9409 40.2253 117.4206 33.8987 26.3535 68.0772 235.7488 54.0897 30.8180 173.7498 149.2091 12.5546 2.2524 0.1752 5.3564 141.9725 0.02 -0.06 -0.08 0.04 -0.14 -0.15 0.07 -0.28 -0.32 0.01 -0.04 -0.03 0.01 -0.02 -0.03 -0.03 0.14 0.17 -0.03 0.13 0.16 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