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-0.00608 0.00299 0.00445 -0.00237 0.00470 -0.00355 -0.00042 -0.00176 -0.01768 0.01092 -0.02097 0.01513 0.03240 0.00948 0.03651 -0.00378 -0.00245 -0.00161 -0.00121 0.00728 0.26513 -0.02528 -0.52941 -0.15531 -0.62612 0.00134 -0.00966 -0.01369 0.00788 0.00239 2.20955 -0.30845 -4.01745 -1.08046 -4.57422 0.00945 -0.00596 -0.00072 0.00440 0.00423 0.00308 -0.00074 -0.00432 -0.00023 -0.00498 0.00357 -0.00352 -0.00670 -0.00184 0.00120 -0.00153 0.00035 0.00161 0.00335 -0.00127 0.00722 -0.00474 -0.00054 0.00097 0.00514 -0.00170 0.00107 0.00477 0.00395 0.00495 1 H 1S 2S 3S 4S 5PX 5PY 5PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27232 0.49457 0.02397 -0.04397 0.01431 0.00427 0.00575 1.10443 0.88468 0.23210 0.23998 0.16547 0.75717 0.52320 0.53525 0.42561 0.45463 0.25224 0.15029 0.36020 0.28219 0.08628 -0.05154 0.01279 0.00372 0.00404 0.01128 0.02313 0.01684 1.10444 0.88468 0.23455 0.23611 0.16524 0.75760 0.52700 0.53137 0.42441 0.46441 0.18785 0.22703 0.36017 -0.11054 -0.18301 0.10765 0.01841 0.00386 0.00835 0.00537 0.01907 0.02221 1.10439 0.88473 0.23293 0.23565 0.17138 0.75390 0.52449 0.52834 0.43856 0.44678 0.19065 0.22938 0.36525 0.22086 0.00738 0.05585 0.00926 0.00411 0.00872 0.00630 0.01804 0.02148 1.10457 0.88465 0.23606 0.23545 0.15111 0.76236 0.53567 0.53892 0.39332 0.47678 0.20946 0.23028 0.32707 0.04607 -0.36492 0.18360 -0.03261 0.00386 0.00949 0.00952 0.01868 0.01638 0.27167 0.47898 0.03974 -0.04772 0.00566 0.01428 0.00543 1.10436 0.88468 0.23829 0.23013 0.17487 0.75181 0.53108 0.51603 0.44460 0.44070 0.20112 0.19832 0.37495 0.06323 0.01320 0.04174 0.00473 0.00419 0.01073 0.00606 0.01528 0.02107 0.27222 0.49346 0.02336 -0.04122 0.00765 0.01109 0.00599 1.10448 0.88464 0.17764 0.25300 0.19757 0.75206 0.44275 0.55122 0.49272 0.43522 0.05598 0.19475 0.39848 0.11877 0.09084 -0.22220 -0.01255 0.00570 0.00822 0.01331 0.03548 0.02321 0.27218 0.49228 0.05086 -0.02465 0.00620 0.01309 0.00624 1.13177 0.85508 0.16685 0.16491 0.16717 0.59470 0.40150 0.40123 0.40191 0.06408 0.12603 0.09943 0.10545 0.29582 0.06419 0.10498 0.04726 0.02183 0.02978 0.01505 0.02226 0.03055 1.10437 0.88484 0.22832 0.20771 0.20177 0.73990 0.53903 0.50068 0.48989 0.52708 0.34052 0.25401 0.23500 0.09972 0.02931 -0.03015 -0.04220 0.01111 0.00976 0.01490 0.01549 0.00524 0.27018 0.46446 -0.00184 0.00175 0.00692 0.00427 0.01041 0.27100 0.47149 0.01377 -0.00277 0.01325 0.00412 0.00421 0.27199 0.47223 0.02848 0.01226 0.00526 0.01247 0.00437 1.10439 0.88478 0.21894 0.23279 0.18477 0.74326 0.52090 0.54681 0.45942 0.51099 0.28888 0.34079 0.18513 0.11996 0.02191 -0.01962 -0.02842 0.01335 0.01234 0.01291 0.01356 0.00410 0.27141 0.47159 0.01959 0.00250 0.00497 0.01187 0.00473 0.27099 0.47607 0.01613 -0.00603 0.01356 0.00497 0.00323 0.26936 0.45999 0.00578 0.02486 0.00494 0.01016 0.00744 1.09541 0.89599 0.25815 0.27475 0.25267 0.85953 0.60858 0.62825 0.59811 0.66621 0.38326 0.42413 0.37431 -0.36558 -0.02498 0.04705 -0.04251 0.00793 0.00899 0.00731 0.00823 0.00544 0.25901 0.51763 0.25241 -0.13276 0.00381 0.00193 0.00591 0.25326 0.37368 0.00746 -0.01239 0.00838 0.02884 0.01039 1.10490 0.88364 0.21327 0.16697 0.23317 0.78472 0.45465 0.41329 0.48082 0.64962 0.28102 0.31695 0.17163 -0.00160 -0.16598 -0.05409 -0.08075 0.01461 0.00739 0.00822 0.00561 0.00777 1.10483 0.88370 0.20001 0.24920 0.16957 0.78347 0.44099 0.49319 0.41051 0.61696 0.28128 0.20166 0.32573 -0.17493 0.10795 0.02430 0.01518 0.00251 0.00528 0.01093 0.01363 0.00875 1.10458 0.88324 0.21029 0.24687 0.18917 0.76462 0.45204 0.46180 0.45031 0.58414 0.32842 0.22653 0.38387 -0.05383 0.10811 0.09809 0.03138 0.00331 0.00243 0.00631 0.00898 0.00955 0.26265 0.48863 0.01757 -0.06668 0.00925 0.01246 0.00744 1.10459 0.88327 0.22506 0.18266 0.23725 0.76360 0.46285 0.43739 0.46445 0.59195 0.30395 0.37240 0.24517 -0.07865 0.03221 0.03057 0.09131 0.00833 0.00981 0.00558 0.00365 0.00358 0.26170 0.48538 0.01565 -0.06491 0.01036 0.00685 0.01171 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 H C C C C H C H C H B C H H H C H H H N H H C C C H C H 0.228782 -0.473964 0.003762 -0.458420 0.024208 0.231951 -0.271188 0.227452 -0.001267 0.183787 -0.311847 -0.366283 0.243837 0.224926 0.192940 -0.371962 0.213336 0.221071 0.217446 0.028775 0.092062 0.330385 0.104166 -0.174704 -0.500213 0.268688 -0.380983 0.273256 0.00000 alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.345515 -0.340937 -0.328822 -0.325442 -0.309366 0.030448 0.041351 0.045412 0.047176 0.050718 1.120743 1.167515 1.159151 1.190067 1.099193 0.171975 1.159139 0.180804 0.697004 0.161280 5.426939935458D+02 3.6768 -10.2146 -0.5099 10.8682 -38.7059 -108.2635 -84.9054 -50.7843 -5.6961 0.8496 38.5857 -30.9719 -7.6138 -50.7843 -5.6961 0.8496 -691.1869 -394.8018 20.1461 -494.2783 -353.0732 -34.1529 -338.5715 -110.4680 11.9391 -1.1370 -7762.1564 -2905.9678 -443.8145 -2533.2574 -56.3682 -1853.5236 95.4913 211.5992 51.4740 -2921.7104 -1632.6539 -583.7461 -16.9130 83.2801 -436.7937 Gaussian 16 03-Jun-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:25,27,12,16,24,23,2,4,3,7,5,9,11,20/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:28nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHC2C2C2HC2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s11;s24;s25;s23;s27;/rC:.4354,.3937,.4978;1.5057,.2926,.3545;2.3036,1.4284,.2986;2.071,-.9715,.2294;3.6908,1.3631,.1152;1.847,2.4069,.4012;3.4409,-1.0852,.0416;1.4556,-1.8623,.2751;4.2042,.0727,-.0171;3.8908,-2.0666,-.0553;4.645,2.6956,.1299;6.0979,-1.0105,-1.2401;5.5411,-.7926,-2.1491;7.165,-.8752,-1.4124;5.9075,-2.0308,-.9137;6.3619,-.2897,1.1103;6.0561,-1.2623,1.4936;7.4393,-.2638,.949;6.0648,.4992,1.7981;5.6736,-.0509,-.1883;5.3471,2.6271,1.1331;5.9762,.8779,-.5379;5.6393,2.689,-1.1218;3.8126,4.0352,.1839;3.173,5.0597,.2406;2.6209,5.969,.2884;6.4269,2.5973,-2.0387;7.1094,2.5674,-2.8565; NProcShared=9 Mem=22GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_CCH\H2\Me_CCH-H2.chk Chk=Me_CCH-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_CN-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00238 0.00355 0.00606 0.01696 0.01735 0.01788 0.02078 0.02270 0.02654 0.02692 0.02771 0.03070 0.03769 0.03930 0.04294 0.04687 0.04777 0.04816 0.04833 0.04856 0.05083 0.05238 0.05469 0.05800 0.06207 0.08089 0.08348 0.08546 0.09686 0.11082 0.11806 0.11913 0.12253 0.12820 0.13202 0.13854 0.15215 0.15710 0.15969 0.17107 0.17618 0.17821 0.18206 0.18461 0.19433 0.19738 0.19786 0.20950 0.21003 0.23730 0.24864 0.26643 0.27552 0.31447 0.32718 0.33892 0.35083 0.35107 0.35317 0.35422 0.35833 0.35894 0.36110 0.36203 0.36286 0.36471 0.36895 0.40683 0.40783 0.40935 0.43223 0.47012 0.48353 0.51546 0.75479 1.05078 1.06735 -6.56587445e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.04966 2.62508 2.62783 2.64711 2.04984 2.62185 2.04763 2.63634 3.09723 2.62304 2.04859 2.80560 2.31713 3.01998 2.98208 2.05600 2.05866 2.05604 2.80789 2.05821 2.05920 2.05587 2.81379 1.96040 2.29061 2.28476 2.01229 2.01356 2.09066 2.09099 2.10153 2.13630 2.08655 2.06033 2.08086 2.10877 2.09356 2.00436 2.13802 2.13966 2.07164 2.08965 2.12189 2.17155 2.03977 2.07141 1.87042 1.92960 1.96248 1.85955 1.89886 1.93845 1.92277 1.92712 1.89144 1.91280 1.88864 1.92059 1.92881 1.92722 1.89710 1.92437 1.90102 1.88436 2.00031 1.95139 1.82652 1.96336 1.82980 1.87835 3.07574 3.13565 3.15187 3.18944 3.19162 3.12909 3.14303 3.12775 -3.14016 0.00258 0.00207 -3.13838 3.13555 -0.00353 -0.00667 3.13743 0.00960 -3.08173 -3.13312 0.05873 -0.00090 3.13974 3.13821 -0.00434 -0.01789 -3.12628 3.07339 -0.03500 1.96243 -2.30086 -0.12328 -1.12503 0.89487 3.07244 0.01398 3.12181 -3.12665 -0.01882 -2.36049 1.66199 -0.36622 0.81233 -1.44838 2.80660 0.86579 3.12056 -1.12656 2.95061 -1.07781 0.95826 -1.24298 1.01179 3.04786 1.14678 -1.13307 -3.13992 -3.03383 0.96950 -1.03735 -0.94412 3.05922 1.05236 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00007 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00011 -0.00010 -0.00003 -0.00004 0.00003 0.00003 -0.00013 0.00003 0.00000 0.00001 -0.00002 -0.00007 -0.00005 -0.00004 -0.00002 0.00004 0.00003 0.00007 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00016 -0.00005 -0.00015 0.00005 0.00008 0.00004 0.00004 0.00007 0.00003 0.00003 0.00013 0.00004 0.00014 0.00047 0.00045 0.00041 0.00038 0.00035 0.00031 0.00002 0.00007 0.00008 0.00005 0.00009 0.00011 0.00007 0.00012 0.00013 0.00012 0.00015 0.00015 0.00010 0.00014 0.00014 0.00009 0.00013 0.00013 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00001 -0.00009 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00006 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00014 -0.00003 -0.00007 -0.00003 -0.00004 -0.00001 0.00004 0.00001 -0.00007 0.00007 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00009 -0.00006 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00022 0.00016 0.00004 0.00004 -0.00005 -0.00003 0.00029 -0.00002 0.00004 0.00002 0.00008 0.00009 0.00005 0.00004 0.00000 -0.00007 -0.00003 -0.00013 -0.00009 -0.00005 -0.00006 -0.00001 -0.00002 0.00006 0.00022 0.00003 0.00018 0.00003 -0.00001 0.00005 0.00007 0.00003 0.00009 0.00000 -0.00016 0.00000 -0.00015 -0.00005 -0.00006 -0.00005 0.00009 0.00008 0.00010 0.00036 0.00035 0.00034 0.00030 0.00029 0.00028 0.00031 0.00030 0.00029 0.00004 -0.00003 0.00001 0.00008 0.00001 0.00005 0.00010 0.00003 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00001 0.00011 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00016 0.00001 0.00004 0.00003 0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00003 0.00008 0.00007 0.00009 0.00011 0.00010 0.00012 0.00003 -0.00002 0.00004 -0.00001 0.00042 0.00038 0.00036 0.00047 0.00043 0.00041 0.00039 0.00042 0.00043 0.00035 0.00038 0.00039 0.00039 0.00042 0.00042 0.00016 0.00012 0.00016 0.00018 0.00015 0.00019 0.00019 0.00016 0.00020 2.04966 2.62509 2.62782 2.64711 2.04984 2.62184 2.04763 2.63633 3.09723 2.62304 2.04859 2.80559 2.31716 3.02001 2.98208 2.05601 2.05866 2.05604 2.80789 2.05821 2.05920 2.05586 2.81378 1.96038 2.29061 2.28475 2.01229 2.01356 2.09063 2.09103 2.10153 2.13631 2.08651 2.06036 2.08086 2.10878 2.09354 2.00436 2.13806 2.13962 2.07165 2.08965 2.12189 2.17154 2.03978 2.07140 1.87040 1.92959 1.96254 1.85955 1.89883 1.93843 1.92276 1.92710 1.89143 1.91282 1.88861 1.92064 1.92882 1.92717 1.89713 1.92437 1.90101 1.88439 2.00032 1.95140 1.82652 1.96338 1.82975 1.87837 3.07575 3.13576 3.15192 3.18945 3.19162 3.12907 3.14302 3.12791 -3.14015 0.00262 0.00210 -3.13832 3.13558 -0.00353 -0.00667 3.13740 0.00957 -3.08174 -3.13318 0.05869 -0.00093 3.13969 3.13820 -0.00436 -0.01789 -3.12623 3.07337 -0.03497 1.96251 -2.30078 -0.12319 -1.12492 0.89497 3.07257 0.01400 3.12178 -3.12660 -0.01882 -2.36006 1.66238 -0.36586 0.81280 -1.44795 2.80700 0.86618 3.12098 -1.12613 2.95096 -1.07742 0.95865 -1.24259 1.01221 3.04828 1.14694 -1.13294 -3.13976 -3.03365 0.96965 -1.03717 -0.94393 3.05937 1.05256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001772 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.650338e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 24 25 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 27 25 26 28 1.0846 1.3891 1.3906 1.4008 1.0847 1.3874 1.0836 1.3951 1.639 1.3881 1.0841 1.4847 1.2262 1.5981 1.578 1.088 1.0894 1.088 1.4859 1.0892 1.0897 1.0879 1.489 1.0374 1.2121 1.209 1.0649 1.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 119.7862 119.8049 120.4089 122.4011 119.5507 118.0481 119.2243 120.8234 119.9521 114.8415 122.4996 122.5932 118.6965 119.7284 121.5751 124.4204 116.8702 118.6829 107.1672 110.5577 112.4417 106.5443 108.7967 111.0649 110.1667 110.4156 108.3714 109.5955 108.211 110.0416 110.5128 110.4213 108.6961 110.2584 108.9204 107.9658 114.6094 111.8063 104.6521 112.4923 104.8397 107.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 11 11 24 23 11 11 24 23 24 25 27 23 24 25 27 25 26 28 27 25 26 10 1 1 12 10 1 1 -1 -1 -1 -1 -2 -2 -2 176.227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6597 180.5888 182.7417 182.8661 179.2835 180.0822 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on 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0.49228 0.05086 -0.02465 0.00620 0.01309 0.00624 1.13177 0.85508 0.16685 0.16491 0.16717 0.59470 0.40150 0.40123 0.40191 0.06408 0.12603 0.09943 0.10545 0.29582 0.06419 0.10498 0.04726 0.02183 0.02978 0.01505 0.02226 0.03055 1.10437 0.88484 0.22832 0.20771 0.20177 0.73990 0.53903 0.50068 0.48989 0.52708 0.34052 0.25401 0.23500 0.09972 0.02931 -0.03015 -0.04220 0.01111 0.00976 0.01490 0.01549 0.00524 0.27018 0.46446 -0.00184 0.00175 0.00692 0.00427 0.01041 0.27100 0.47149 0.01377 -0.00277 0.01325 0.00412 0.00421 0.27199 0.47223 0.02848 0.01226 0.00526 0.01247 0.00437 1.10439 0.88478 0.21894 0.23279 0.18477 0.74326 0.52090 0.54681 0.45942 0.51099 0.28888 0.34079 0.18513 0.11996 0.02191 -0.01962 -0.02842 0.01335 0.01234 0.01291 0.01356 0.00410 0.27141 0.47159 0.01959 0.00250 0.00497 0.01187 0.00473 0.27099 0.47607 0.01613 -0.00603 0.01356 0.00497 0.00323 0.26936 0.45999 0.00578 0.02486 0.00494 0.01016 0.00744 1.09541 0.89599 0.25815 0.27475 0.25267 0.85953 0.60858 0.62825 0.59811 0.66621 0.38326 0.42413 0.37431 -0.36558 -0.02498 0.04705 -0.04251 0.00793 0.00899 0.00731 0.00823 0.00544 0.25901 0.51763 0.25241 -0.13276 0.00381 0.00193 0.00591 0.25326 0.37368 0.00746 -0.01239 0.00838 0.02884 0.01039 1.10490 0.88364 0.21327 0.16697 0.23317 0.78472 0.45465 0.41329 0.48082 0.64962 0.28102 0.31695 0.17163 -0.00160 -0.16598 -0.05409 -0.08075 0.01461 0.00739 0.00822 0.00561 0.00777 1.10483 0.88370 0.20001 0.24920 0.16957 0.78347 0.44099 0.49319 0.41051 0.61696 0.28128 0.20166 0.32573 -0.17493 0.10795 0.02430 0.01518 0.00251 0.00528 0.01093 0.01363 0.00875 1.10458 0.88324 0.21029 0.24687 0.18917 0.76462 0.45204 0.46180 0.45031 0.58414 0.32842 0.22653 0.38387 -0.05383 0.10811 0.09809 0.03138 0.00331 0.00243 0.00631 0.00898 0.00955 0.26265 0.48863 0.01757 -0.06668 0.00925 0.01246 0.00744 1.10459 0.88327 0.22506 0.18266 0.23725 0.76360 0.46285 0.43739 0.46445 0.59195 0.30395 0.37240 0.24517 -0.07864 0.03221 0.03057 0.09131 0.00833 0.00981 0.00558 0.00365 0.00358 0.26170 0.48538 0.01565 -0.06491 0.01036 0.00685 0.01171 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 H C C C C H C H C H B C H H H C H H H N H H C C C H C H 0.228782 -0.473963 0.003763 -0.458421 0.024208 0.231951 -0.271187 0.227452 -0.001267 0.183787 -0.311846 -0.366283 0.243837 0.224926 0.192940 -0.371962 0.213336 0.221071 0.217446 0.028775 0.092062 0.330385 0.104167 -0.174703 -0.500214 0.268688 -0.380984 0.273255 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.345515 -0.340937 -0.328822 -0.325442 -0.309366 0.030448 0.041351 0.045412 0.047176 0.050718 1.120743 1.167515 1.159151 1.190067 1.099193 0.171975 1.159139 0.180805 0.697000 0.161280 5.426939937754D+02 3.6768 -10.2146 -0.5099 10.8682 -38.7059 -108.2635 -84.9054 -50.7843 -5.6961 0.8496 38.5857 -30.9719 -7.6138 -50.7843 -5.6961 0.8496 -691.1868 -394.8018 20.1461 -494.2783 -353.0732 -34.1528 -338.5715 -110.4680 11.9391 -1.1370 -7762.1557 -2905.9680 -443.8146 -2533.2571 -56.3677 -1853.5236 95.4914 211.5993 51.4740 -2921.7102 -1632.6539 -583.7461 -16.9130 83.2802 -436.7937 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:25,27,12,16,24,23,2,4,3,7,5,9,11,20/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4/rA:28nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHC2C2C2HC2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s11;s24;s25;s23;s27;/rC:.4352,.3965,.4887;1.5062,.2955,.3504;2.3047,1.4308,.2934;2.0717,-.9694,.2319;3.6925,1.3642,.1149;1.8494,2.4106,.3904;3.4421,-1.0842,.048;1.4557,-1.8595,.2792;4.2057,.0733,-.0128;3.8917,-2.0664,-.0437;4.6471,2.6964,.1292;6.0966,-1.0056,-1.2416;5.5396,-.7804,-2.1486;7.1641,-.8736,-1.4139;5.9024,-2.0269,-.9207;6.3644,-.2965,1.1128;6.0591,-1.2712,1.4912;7.4417,-.2701,.951;6.0679,.4891,1.8045;5.6752,-.0507,-.184;5.3498,2.6274,1.1317;5.9786,.8792,-.5295;5.6395,2.6892,-1.1234;3.8129,4.0348,.1841;3.1689,5.0565,.2413;2.6108,5.9621,.2895;6.4252,2.5969,-2.0418;7.1037,2.5655,-2.8628; Me_CN-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 24 25 27 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 27 25 26 28 1.0846 1.3891 1.3906 1.4008 1.0847 1.3874 1.0836 1.3951 1.639 1.3881 1.0841 1.4847 1.2262 1.5981 1.578 1.088 1.0894 1.088 1.4859 1.0892 1.0897 1.0879 1.489 1.0374 1.2121 1.209 1.0649 1.0655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 119.7862 119.8049 120.4089 122.4011 119.5507 118.0481 119.2243 120.8234 119.9521 114.8415 122.4996 122.5932 118.6965 119.7284 121.5751 124.4204 116.8702 118.6829 107.1672 110.5577 112.4417 106.5443 108.7967 111.0649 110.1667 110.4156 108.3714 109.5955 108.211 110.0416 110.5128 110.4213 108.6961 110.2584 108.9204 107.9658 114.6094 111.8063 104.6521 112.4923 104.8397 107.6218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 11 11 24 23 11 11 24 23 23 24 25 27 23 24 25 27 27 25 26 28 27 25 26 28 10 1 1 12 10 1 1 12 -1 -1 -1 -1 -2 -2 -2 -2 176.227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6597 180.5888 182.7417 182.8661 179.2835 180.0822 179.2067 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 22 12 16 22 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 -179.9178 0.1478 0.1185 -179.8159 179.6539 -0.2025 -0.3824 179.7612 0.5501 -176.5703 -179.5145 3.365 -0.0516 179.8938 179.8061 -0.2486 -1.0251 -179.1226 176.0924 -2.0051 112.4388 -131.8293 -7.0637 -64.4595 51.2725 176.0381 0.8007 178.8663 -179.1436 -1.078 -135.2459 95.2251 -20.9828 46.543 -82.986 160.8061 49.6064 178.7949 -64.5469 169.0576 -61.7538 54.9044 -71.2175 57.971 174.6293 65.7058 -64.92 -179.9043 -173.8259 55.5483 -59.436 -54.094 175.2802 60.2958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00256 0.00324 0.00576 0.01665 0.01703 0.01762 0.02059 0.02263 0.02601 0.02636 0.02739 0.03034 0.03776 0.03929 0.04233 0.04707 0.04746 0.04818 0.04824 0.04834 0.05071 0.05238 0.05448 0.05769 0.06131 0.08080 0.08299 0.08567 0.09526 0.11057 0.11672 0.11874 0.12241 0.12613 0.13221 0.13806 0.15199 0.15638 0.15804 0.17046 0.17573 0.17811 0.18036 0.18531 0.19476 0.19659 0.19779 0.20995 0.21068 0.23830 0.24657 0.26513 0.27498 0.31348 0.32757 0.33840 0.34979 0.35012 0.35207 0.35326 0.35704 0.35740 0.36040 0.36161 0.36241 0.36433 0.36873 0.40410 0.40846 0.40989 0.43025 0.46972 0.48304 0.51651 0.75125 1.04834 1.06529 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00072421 0.00000031 0.00000025 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 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 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 2.04966 2.62508 2.62783 2.64711 2.04984 2.62185 2.04763 2.63634 3.09723 2.62304 2.04859 2.80560 2.31713 3.01998 2.98208 2.05600 2.05866 2.05604 2.80789 2.05821 2.05920 2.05587 2.81379 1.96040 2.29061 2.28476 2.01229 2.01356 2.09066 2.09099 2.10153 2.13630 2.08655 2.06033 2.08086 2.10877 2.09356 2.00436 2.13802 2.13966 2.07164 2.08965 2.12189 2.17155 2.03977 2.07141 1.87042 1.92960 1.96248 1.85955 1.89886 1.93845 1.92277 1.92712 1.89144 1.91280 1.88864 1.92059 1.92881 1.92722 1.89710 1.92437 1.90102 1.88436 2.00031 1.95139 1.82652 1.96336 1.82980 1.87835 3.07574 3.13565 3.15187 3.18944 3.19162 3.12909 3.14303 3.12775 -3.14016 0.00258 0.00207 -3.13838 3.13555 -0.00353 -0.00667 3.13743 0.00960 -3.08173 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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= 2.00D-14 1.15D-09 XBig12= 8.56D+01 2.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.00D-14 1.15D-09 XBig12= 7.95D+00 2.90D-01. 84 vectors produced by pass 2 Test12= 2.00D-14 1.15D-09 XBig12= 2.37D-01 5.20D-02. 84 vectors produced by pass 3 Test12= 2.00D-14 1.15D-09 XBig12= 2.53D-03 6.60D-03. 84 vectors produced by pass 4 Test12= 2.00D-14 1.15D-09 XBig12= 3.15D-05 5.31D-04. 84 vectors produced by pass 5 Test12= 2.00D-14 1.15D-09 XBig12= 2.54D-07 4.14D-05. 84 vectors produced by pass 6 Test12= 2.00D-14 1.15D-09 XBig12= 1.77D-09 3.62D-06. 31 vectors produced by pass 7 Test12= 2.00D-14 1.15D-09 XBig12= 1.07D-11 3.41D-07. 3 vectors produced by pass 8 Test12= 2.00D-14 1.15D-09 XBig12= 5.96D-14 2.70D-08. 3 vectors produced by pass 9 Test12= 2.00D-14 1.15D-09 XBig12= 3.76D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 625 with 87 vectors. Isotropic polarizability for W= 0.000000 180.47 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27232 0.49457 0.02397 -0.04397 0.01431 0.00427 0.00575 1.10443 0.88468 0.23210 0.23998 0.16547 0.75717 0.52320 0.53525 0.42561 0.45463 0.25224 0.15029 0.36020 0.28219 0.08628 -0.05154 0.01279 0.00372 0.00404 0.01128 0.02313 0.01684 1.10444 0.88468 0.23455 0.23611 0.16524 0.75760 0.52700 0.53137 0.42441 0.46441 0.18785 0.22703 0.36017 -0.11054 -0.18301 0.10765 0.01841 0.00386 0.00835 0.00537 0.01907 0.02221 1.10439 0.88473 0.23293 0.23565 0.17138 0.75390 0.52449 0.52834 0.43856 0.44678 0.19065 0.22938 0.36525 0.22086 0.00738 0.05585 0.00926 0.00411 0.00872 0.00630 0.01804 0.02148 1.10457 0.88465 0.23606 0.23545 0.15111 0.76236 0.53567 0.53892 0.39332 0.47678 0.20946 0.23028 0.32707 0.04607 -0.36492 0.18360 -0.03261 0.00386 0.00949 0.00952 0.01868 0.01638 0.27167 0.47898 0.03974 -0.04772 0.00566 0.01428 0.00543 1.10436 0.88468 0.23830 0.23013 0.17487 0.75181 0.53108 0.51603 0.44460 0.44070 0.20112 0.19832 0.37495 0.06323 0.01320 0.04174 0.00473 0.00419 0.01073 0.00606 0.01528 0.02107 0.27222 0.49346 0.02336 -0.04122 0.00765 0.01109 0.00599 1.10448 0.88464 0.17764 0.25300 0.19757 0.75206 0.44275 0.55122 0.49272 0.43522 0.05598 0.19475 0.39848 0.11877 0.09084 -0.22220 -0.01255 0.00570 0.00822 0.01331 0.03548 0.02321 0.27218 0.49228 0.05086 -0.02465 0.00620 0.01309 0.00624 1.13177 0.85508 0.16685 0.16491 0.16717 0.59470 0.40150 0.40123 0.40191 0.06408 0.12603 0.09943 0.10545 0.29582 0.06419 0.10498 0.04726 0.02183 0.02978 0.01505 0.02226 0.03055 1.10437 0.88484 0.22832 0.20771 0.20177 0.73990 0.53903 0.50068 0.48989 0.52708 0.34052 0.25401 0.23500 0.09972 0.02931 -0.03015 -0.04220 0.01111 0.00976 0.01490 0.01549 0.00524 0.27018 0.46446 -0.00184 0.00175 0.00692 0.00427 0.01041 0.27100 0.47149 0.01377 -0.00277 0.01325 0.00412 0.00421 0.27199 0.47223 0.02848 0.01226 0.00526 0.01247 0.00437 1.10439 0.88478 0.21894 0.23279 0.18477 0.74326 0.52090 0.54681 0.45942 0.51099 0.28888 0.34079 0.18513 0.11996 0.02191 -0.01962 -0.02842 0.01335 0.01234 0.01291 0.01356 0.00410 0.27141 0.47159 0.01959 0.00250 0.00497 0.01187 0.00473 0.27099 0.47607 0.01613 -0.00603 0.01356 0.00497 0.00323 0.26936 0.45999 0.00578 0.02486 0.00494 0.01016 0.00744 1.09541 0.89599 0.25815 0.27475 0.25267 0.85953 0.60858 0.62825 0.59811 0.66621 0.38326 0.42413 0.37431 -0.36558 -0.02498 0.04705 -0.04251 0.00793 0.00899 0.00731 0.00823 0.00544 0.25901 0.51763 0.25241 -0.13276 0.00381 0.00193 0.00591 0.25326 0.37368 0.00746 -0.01239 0.00838 0.02884 0.01039 1.10490 0.88364 0.21327 0.16697 0.23317 0.78472 0.45465 0.41329 0.48082 0.64962 0.28102 0.31695 0.17163 -0.00160 -0.16598 -0.05409 -0.08075 0.01461 0.00739 0.00822 0.00561 0.00777 1.10483 0.88370 0.20001 0.24920 0.16957 0.78347 0.44099 0.49319 0.41051 0.61696 0.28128 0.20166 0.32573 -0.17493 0.10795 0.02430 0.01518 0.00251 0.00528 0.01093 0.01363 0.00875 1.10458 0.88324 0.21029 0.24687 0.18917 0.76462 0.45204 0.46180 0.45031 0.58414 0.32842 0.22653 0.38387 -0.05383 0.10811 0.09809 0.03138 0.00331 0.00243 0.00631 0.00898 0.00955 0.26265 0.48863 0.01757 -0.06668 0.00925 0.01246 0.00744 1.10459 0.88327 0.22506 0.18266 0.23725 0.76360 0.46285 0.43739 0.46445 0.59195 0.30395 0.37240 0.24517 -0.07864 0.03221 0.03057 0.09131 0.00833 0.00981 0.00558 0.00365 0.00358 0.26170 0.48538 0.01565 -0.06491 0.01036 0.00685 0.01171 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 H C C C C H C H C H B C H H H C H H H N H H C C C H C H 0.228782 -0.473963 0.003763 -0.458421 0.024208 0.231951 -0.271187 0.227452 -0.001267 0.183787 -0.311846 -0.366283 0.243837 0.224926 0.192940 -0.371962 0.213336 0.221071 0.217446 0.028775 0.092062 0.330385 0.104167 -0.174703 -0.500214 0.268688 -0.380984 0.273255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 27 C C C C C C B C C N C C C C -0.245181 0.235714 -0.230969 0.024208 -0.087400 -0.001267 -0.219784 0.295419 0.279891 0.359160 0.104167 -0.174703 -0.231526 -0.107729 0.00000 199.189 -7.815 206.080 -21.698 0.442 136.133 186.396 -11.512 189.523 -18.116 2.295 138.923 -8.3045 -5.0368 -0.0006 -0.0005 -0.0004 5.1647 27.5460 58.5219 95.3729 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 25.7182 58.3597 95.3175 114.8453 130.3760 133.7910 193.8861 204.8398 230.9051 255.8245 285.5923 321.2463 341.3936 364.7989 379.5562 423.1268 466.0704 499.1004 523.2580 569.2482 598.0623 632.3407 668.0312 677.5711 699.7064 701.3500 721.7983 771.7512 781.9271 792.4672 830.0968 892.4790 900.1716 951.2950 979.6393 1026.6319 1042.2268 1049.1313 1070.4773 1076.7847 1093.4943 1119.8261 1158.1560 1178.7328 1191.0626 1199.8645 1228.9369 1280.6167 1302.7108 1331.6937 1444.7992 1454.5786 1465.4348 1478.6373 1488.7295 1496.8485 1499.8589 1508.5113 1517.0077 1534.2988 1640.5713 1679.2089 2136.9316 2164.9795 2363.5526 3081.8406 3086.7508 3174.2822 3180.9919 3186.1010 3189.0841 3194.3468 3197.5603 3200.4484 3204.1913 3216.9703 3458.5790 3465.4574 4.2317 2.6743 3.7758 4.1206 3.6635 3.5785 2.3833 2.2023 1.8158 1.0922 3.1762 3.8907 3.3004 3.5182 5.6661 3.9020 3.3505 5.8526 4.3065 3.4957 3.3365 4.8977 1.3055 1.3099 2.9612 1.4783 1.3152 2.4122 2.4174 2.8079 3.4280 1.8802 1.6268 3.0705 1.3697 1.3252 1.8836 1.6001 1.8508 1.3946 2.0497 2.3710 1.6194 2.0451 1.1646 1.9775 1.6960 1.8982 1.9456 3.1141 1.1823 1.2026 1.3694 1.1951 1.0811 1.5845 1.2166 1.1515 1.0732 1.6457 5.6144 5.8069 5.8976 5.8755 1.0833 1.0317 1.0321 1.0984 1.1068 1.0869 1.0971 1.0981 1.0996 1.0964 1.0963 1.0986 1.1578 1.1599 0.0016 0.0054 0.0202 0.0320 0.0367 0.0377 0.0528 0.0544 0.0570 0.0421 0.1526 0.2366 0.2266 0.2759 0.4809 0.4116 0.4288 0.8590 0.6947 0.6674 0.7031 1.1538 0.3433 0.3543 0.8542 0.4284 0.4037 0.8465 0.8708 1.0389 1.3917 0.8824 0.7767 1.6372 0.7745 0.8229 1.2055 1.0377 1.2496 0.9527 1.4440 1.7518 1.2798 1.6742 0.9734 1.6774 1.5091 1.8342 1.9454 3.2538 1.4541 1.4991 1.7327 1.5394 1.4117 2.0917 1.6125 1.5439 1.4552 2.2826 8.9031 9.6473 15.8675 16.2256 3.5655 5.7735 5.7941 6.5207 6.5984 6.5009 6.5739 6.6020 6.6242 6.6169 6.6315 6.6983 8.1600 8.2070 3.4454 0.4500 0.4647 1.1390 6.4320 3.6344 13.7959 2.5165 7.7291 1.4741 4.4493 0.4074 0.7737 2.3334 13.2722 0.3757 3.2693 18.1220 15.7891 14.0696 8.1383 11.4657 51.9847 78.2944 13.8239 74.8447 63.1022 28.5911 12.2449 14.3088 8.6042 4.4143 6.2798 14.1602 3.0954 3.2494 13.6249 64.2185 20.1422 17.1756 78.0478 54.0609 26.6594 28.3074 0.8431 4.0223 4.9058 1.0995 11.4939 12.7353 13.4952 22.0912 20.1564 13.1210 4.3672 17.7603 16.6402 14.2126 24.7872 33.3765 10.1297 0.9138 13.0782 8.3006 203.2146 30.9750 19.1162 406.8368 4.6280 2.9977 263.1720 23.7263 30.0936 94.0932 51.2973 9.5510 79.3790 63.9935 0.01 0.01 0.19 0.00 0.00 0.12 0.01 0.00 0.12 -0.01 0.00 0.04 0.00 0.00 0.03 0.02 -0.01 0.17 -0.03 0.00 -0.05 -0.02 0.00 0.04 -0.02 -0.01 -0.04 -0.04 0.00 -0.12 -0.02 0.02 0.06 -0.08 -0.10 -0.07 -0.19 -0.23 -0.03 -0.10 -0.04 -0.20 0.03 -0.08 0.06 0.04 0.07 -0.14 0.06 0.10 -0.05 0.04 0.05 -0.20 0.09 0.13 -0.18 -0.03 -0.02 -0.12 -0.12 0.08 0.13 -0.04 -0.04 -0.20 0.10 0.02 0.16 -0.06 0.00 -0.08 -0.09 -0.01 -0.20 -0.12 -0.02 -0.30 0.19 0.04 0.23 0.28 0.06 0.30 0.00 0.02 0.00 0.00 0.01 -0.02 0.02 0.01 0.04 -0.02 0.01 -0.10 0.02 0.00 0.02 0.03 0.01 0.09 -0.02 0.00 -0.11 -0.03 0.02 -0.15 0.00 0.00 -0.04 -0.04 0.00 -0.18 0.01 0.00 0.02 0.03 -0.19 0.13 -0.07 -0.47 0.13 0.00 -0.10 0.02 0.19 -0.14 0.39 0.02 0.21 -0.01 0.04 0.26 0.14 0.02 0.21 -0.02 0.01 0.31 -0.12 0.00 -0.01 -0.04 0.04 0.01 0.00 -0.02 -0.05 -0.19 -0.03 0.00 -0.01 0.01 0.00 0.05 0.02 0.00 0.10 0.02 0.00 0.14 -0.07 -0.03 -0.05 -0.11 -0.05 -0.08 0.03 0.02 0.11 0.03 0.02 0.07 0.05 0.01 0.21 -0.01 0.03 -0.16 0.04 0.01 0.14 0.07 0.01 0.34 -0.01 0.02 -0.18 -0.03 0.03 -0.30 0.02 0.01 0.00 -0.03 0.02 -0.33 0.04 0.01 0.10 0.07 0.08 -0.01 0.14 0.17 -0.03 0.09 0.07 0.08 0.03 0.06 -0.10 -0.04 -0.08 0.06 -0.08 -0.10 -0.01 -0.04 -0.10 0.11 -0.06 -0.12 0.09 0.02 0.01 0.04 0.07 0.08 0.08 0.04 0.03 0.11 -0.04 -0.04 0.04 0.01 0.00 -0.02 -0.02 0.00 -0.20 -0.04 -0.01 -0.36 -0.16 -0.08 -0.05 -0.25 -0.11 -0.13 -0.04 -0.18 0.03 -0.03 -0.14 0.02 -0.08 -0.10 0.01 0.01 -0.12 0.01 -0.08 -0.05 0.00 -0.12 -0.12 0.02 0.02 -0.06 -0.01 0.05 -0.14 0.01 -0.03 -0.03 -0.01 0.05 -0.04 -0.02 -0.09 -0.05 0.03 0.02 0.04 0.00 0.00 -0.01 0.00 0.01 0.10 -0.01 0.08 0.03 0.02 -0.02 0.07 -0.01 0.04 0.05 -0.01 -0.02 0.14 -0.01 -0.06 0.06 -0.01 -0.03 0.03 -0.01 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