Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP #WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymmPop=(Regular,Orbitals=20,NBO,SaveNBOs) 136.906 0 1 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.4038,.4535,.0157;-.6698,-.5702,1.0304;-.6641,.0517,1.9086;-1.5291,-1.5762,.6414;.2729,-.4649,.0625;.0897,-1.3185,-.9074;-.9892,-1.9674,-.5369;-2.873,-2.2284,1.2692;-1.3472,-2.7206,-1.1153;2.0358,.2846,.8861;1.959,.2509,-.8964;1.033,1.4773,.0109;-3.7611,-1.4085,1.1216;-2.647,-2.5057,2.8094;-2.464,-2.6878,3.9903;-2.3188,-2.862,5.0309;-3.2055,-3.5284,.4244;-3.4149,-4.488,-.2819;-3.634,-5.347,-.8727; g09 Output=MeQHBCCH-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBCCH-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBCCH-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.19376 0.20883 0.23689 0.74161 0.47970 0.50821 0.55929 0.49962 0.19770 0.24627 0.34885 0.13137 0.00133 0.00324 0.00495 0.01191 0.01134 0.00343 0.01144 0.01819 1.10436 0.88465 0.20413 0.22249 0.21614 0.75614 0.48341 0.51716 0.49468 0.49058 0.17140 0.28210 0.20177 0.36317 0.02798 0.02457 0.05210 0.01326 0.01929 0.01576 0.01408 0.00896 0.26727 0.47704 0.00307 -0.05697 0.00432 0.00881 0.01303 1.10470 0.88445 0.22613 0.19837 0.19016 0.78172 0.52373 0.47295 0.45347 0.51752 0.20869 0.24926 0.14831 -0.00855 0.08418 -0.05082 0.05640 0.02249 0.01687 0.01154 0.01320 0.01570 1.09540 0.89598 0.26952 0.26195 0.25638 0.87352 0.61728 0.60449 0.59177 0.59683 0.38120 0.37198 0.31216 -0.24822 -0.06918 -0.05620 -0.07966 0.01359 0.01130 0.01206 0.00955 0.00949 1.09589 0.89544 0.24373 0.22021 0.27352 0.93149 0.56455 0.52211 0.61760 0.81741 0.26077 0.23698 0.28715 -0.12420 0.05536 0.03153 0.04178 0.01161 0.01124 0.01453 0.01368 0.00863 1.09534 0.89589 0.25385 0.27048 0.27187 0.86877 0.59056 0.62144 0.61942 0.61023 0.31750 0.40291 0.35903 -0.18356 0.04322 0.06711 -0.00374 0.00893 0.00922 0.01025 0.00912 0.00909 1.13170 0.85519 0.16754 0.17017 0.16463 0.60273 0.40194 0.40898 0.40337 0.04552 0.09272 0.10699 0.07541 0.14306 0.02425 0.03054 0.01577 0.02888 0.02214 0.02670 0.01780 0.02416 0.25972 0.37513 -0.06588 -0.01236 0.00919 0.01816 0.01165 0.26977 0.47118 0.02284 -0.00757 0.00734 0.00425 0.01051 0.26916 0.46799 0.01876 0.00403 0.00641 0.00430 0.01148 0.26983 0.47151 0.02225 -0.00806 0.00424 0.01268 0.00517 0.25788 0.52715 0.22843 -0.06591 0.00553 0.00470 0.00197 1.10482 0.88374 0.17237 0.17339 0.27319 0.78400 0.41427 0.41564 0.51490 0.58786 0.32298 0.31912 0.15117 -0.01207 -0.00330 0.01234 0.03859 0.01027 0.01431 0.01428 0.00056 0.00105 1.10458 0.88329 0.18956 0.18913 0.26727 0.76613 0.44825 0.44678 0.46999 0.57442 0.37539 0.37037 0.19167 -0.23185 0.04438 0.03379 0.14469 0.01226 0.00869 0.00877 0.00042 0.00039 0.26259 0.48914 0.01538 -0.06069 0.00746 0.00748 0.01434 1.10484 0.88373 0.17384 0.24039 0.20375 0.78265 0.41523 0.48445 0.44414 0.62701 0.33538 0.20221 0.27997 -0.01303 -0.00802 -0.09873 0.04007 0.01099 0.00573 0.00731 0.00699 0.01028 1.10459 0.88328 0.19040 0.24109 0.21382 0.76621 0.44694 0.46248 0.45325 0.57534 0.37151 0.24073 0.32299 -0.18960 0.03483 0.09683 0.08351 0.00585 0.00315 0.00912 0.00629 0.00626 0.26201 0.48712 0.01292 -0.06180 0.00749 0.01206 0.00948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.407193 -0.568186 0.283436 -0.120449 0.268816 -0.031023 -0.146952 0.039811 0.404395 0.221674 0.217867 0.222379 0.040254 -0.193515 -0.298330 0.264302 -0.139154 -0.328841 0.270709 0.00000 alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.374861 -0.347432 -0.339937 -0.330980 -0.318150 0.005287 0.032184 0.049079 0.052623 0.055318 1.310027 1.148854 1.169081 1.170785 1.104642 1.989167 0.152665 0.143695 0.125343 0.505856 4.586349876567D+02 8.3039 5.5669 -3.5102 10.5956 -88.3579 -76.4444 -69.0207 -14.8347 14.9617 14.9167 -10.4168 1.4966 8.9203 -14.8347 14.9617 14.9167 397.3301 397.7858 -145.3906 135.0340 187.8516 -99.6239 115.9521 131.0574 -107.6001 -44.1982 -2313.1955 -2267.9594 -976.6589 -1184.6384 577.8770 -997.7681 602.9730 425.9431 313.6329 -842.9604 -601.7343 -581.2722 259.9415 302.6772 -344.1849 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBCCH-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-460.4726592 RMSD=4.554e-09 Dipole=3.2670098,2.1901752,-1.3810019 Quadrupole=-7.7446724,1.1126723,6.6320001,-11.0292201,11.1236927,11.0902202 PG=C01 [X(C7H8B1N3)] 0 1.403806 0.453541 0.015683 0 -0.669787 -0.570232 1.030408 0 -0.664106 0.051754 1.90864 0 -1.529062 -1.576163 0.641426 0 0.272944 -0.464924 0.062529 0 0.089721 -1.318493 -0.907419 0 -0.989206 -1.967397 -0.536929 0 -2.873021 -2.228374 1.269212 0 -1.347194 -2.720574 -1.115253 0 2.03581 0.284611 0.886092 0 1.959032 0.250875 -0.896372 0 1.032953 1.477303 0.010942 0 -3.761096 -1.408516 1.121572 0 -2.647012 -2.505658 2.809431 0 -2.463945 -2.687842 3.990315 0 -2.318791 -2.862031 5.030855 0 -3.205515 -3.52836 0.424359 0 -3.414855 -4.488041 -0.281942 0 -3.633966 -5.347027 -0.872736 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBCCH-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 136.906 0 1 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.4038,.4535,.0157;-.6698,-.5702,1.0304;-.6641,.0517,1.9086;-1.5291,-1.5762,.6414;.2729,-.4649,.0625;.0897,-1.3185,-.9074;-.9892,-1.9674,-.5369;-2.873,-2.2284,1.2692;-1.3472,-2.7206,-1.1153;2.0358,.2846,.8861;1.959,.2509,-.8964;1.033,1.4773,.0109;-3.7611,-1.4085,1.1216;-2.647,-2.5057,2.8094;-2.464,-2.6878,3.9903;-2.3188,-2.862,5.0309;-3.2055,-3.5284,.4244;-3.4149,-4.488,-.2819;-3.634,-5.347,-.8727; NProcShared=4 Mem=14GB Chk=MeQHBCCH-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBCCH-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4576 1.0888 1.0868 1.0889 1.0762 1.379 1.3552 1.3539 1.6204 1.305 1.3124 1.0148 1.2176 1.5812 1.5857 1.2088 1.065 1.2098 1.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 109.0789 107.8074 109.1682 110.2051 110.3062 110.2224 130.9262 122.2919 106.7797 101.9957 134.5193 123.4768 127.706 119.8147 112.4786 103.2387 115.5072 124.7355 119.741 106.6742 109.2332 107.3061 109.903 109.5407 113.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 8 14 8 17 8 14 8 17 14 15 17 18 14 15 17 18 15 16 18 19 15 16 18 19 3 10 9 9 3 10 9 9 -1 -1 -1 -1 -2 -2 -2 -2 178.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1071 176.2079 182.6202 179.3829 180.2967 180.9485 179.9634 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 59.5329 -120.1349 179.1989 -0.469 -61.0637 119.2684 -179.319 1.7458 0.1389 -178.7963 -0.3041 179.384 -179.8196 -0.1315 -0.1151 178.4034 178.9747 -2.5068 72.651 -46.0919 -170.0239 -106.1003 135.1569 11.2248 179.7746 0.059 0.0395 -178.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 114 114 Berny optimization. local minimum Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00156 0.01356 0.01702 0.02184 0.02320 0.02844 0.03071 0.03599 0.03671 0.03908 0.04599 0.06227 0.06667 0.07381 0.07635 0.07761 0.07853 0.07934 0.09199 0.14151 0.15895 0.15960 0.16045 0.16276 0.16647 0.18434 0.22542 0.23154 0.23783 0.23935 0.24274 0.24724 0.25018 0.25208 0.26138 0.34923 0.35012 0.35190 0.36481 0.37408 0.37846 0.37876 0.45175 0.46226 0.47396 0.54044 0.61398 0.63624 1.00117 1.00536 -2.66232422e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.75451 2.05806 2.05385 2.05711 2.03384 2.60608 2.56100 2.55846 3.06276 2.46599 2.47976 1.91790 2.30105 2.98850 2.99667 2.28430 2.01247 2.28627 2.01328 1.90656 1.88189 1.90189 1.92304 1.92571 1.92401 2.28541 2.13432 1.86344 1.78028 2.34753 2.15522 2.22952 2.09031 1.96313 1.80203 2.01589 2.17664 2.09047 1.86177 1.90568 1.87269 1.91834 1.91368 1.98702 3.11707 3.15986 3.07485 3.18975 3.13281 3.14661 3.15633 3.14056 1.18152 -1.93577 -3.01184 0.15406 -0.92349 2.24241 -3.13128 0.03016 0.00387 -3.11788 0.01308 3.13184 -3.12275 -0.00399 -0.00287 3.11790 3.12175 -0.04067 1.25689 -0.81531 -2.97656 -1.86142 2.34956 0.18831 3.12295 0.00216 0.00057 -3.12130 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00007 -0.00006 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00007 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 0.00007 0.00002 -0.00008 -0.00004 0.00003 -0.00052 -0.00078 -0.00050 -0.00077 -0.00049 -0.00076 -0.00013 -0.00005 -0.00034 -0.00027 -0.00009 0.00016 0.00010 0.00035 0.00026 0.00032 0.00019 0.00025 -0.00024 -0.00028 -0.00023 -0.00015 -0.00019 -0.00014 0.00004 -0.00018 -0.00006 -0.00011 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00008 -0.00003 0.00000 -0.00003 0.00006 -0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00001 -0.00006 0.00003 0.00005 -0.00011 0.00011 -0.00001 0.00001 -0.00009 0.00007 0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00012 -0.00010 -0.00020 0.00004 0.00005 0.00002 -0.00015 0.00022 -0.00002 0.00002 -0.00005 -0.00015 0.00000 0.00021 0.00013 0.00000 0.00047 0.00039 0.00039 0.00031 0.00042 0.00033 0.00001 0.00058 -0.00024 0.00033 0.00009 0.00017 0.00031 0.00039 0.00003 -0.00032 -0.00046 -0.00081 0.00068 0.00075 0.00043 0.00135 0.00142 0.00110 -0.00028 -0.00035 0.00019 0.00053 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00006 0.00000 0.00003 -0.00006 0.00006 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00013 0.00008 0.00003 0.00000 -0.00017 0.00016 -0.00003 0.00000 -0.00004 -0.00008 0.00002 0.00013 0.00009 0.00003 -0.00005 -0.00040 -0.00011 -0.00046 -0.00008 -0.00043 -0.00012 0.00052 -0.00058 0.00007 0.00000 0.00033 0.00041 0.00074 0.00029 -0.00001 -0.00026 -0.00056 0.00044 0.00047 0.00020 0.00120 0.00123 0.00096 -0.00024 -0.00054 0.00014 0.00042 2.75451 2.05806 2.05385 2.05710 2.03384 2.60607 2.56102 2.55848 3.06270 2.46597 2.47977 1.91789 2.30109 2.98845 2.99664 2.28430 2.01247 2.28627 2.01327 1.90660 1.88187 1.90190 1.92298 1.92572 1.92404 2.28535 2.13438 1.86344 1.78028 2.34750 2.15523 2.22953 2.09030 1.96314 1.80203 2.01588 2.17672 2.09040 1.86163 1.90576 1.87273 1.91834 1.91351 1.98718 3.11704 3.15985 3.07481 3.18967 3.13283 3.14674 3.15641 3.14059 1.18147 -1.93616 -3.01195 0.15360 -0.92357 2.24198 -3.13140 0.03069 0.00329 -3.11781 0.01308 3.13216 -3.12235 -0.00326 -0.00258 3.11789 3.12149 -0.04123 1.25733 -0.81484 -2.97636 -1.86023 2.35078 0.18926 3.12271 0.00162 0.00070 -3.12088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.001474 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.776558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4576 1.0891 1.0869 1.0886 1.0763 1.3791 1.3552 1.3539 1.6207 1.3049 1.3122 1.0149 1.2177 1.5814 1.5858 1.2088 1.065 1.2098 1.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 109.2377 107.8244 108.9705 110.182 110.3352 110.2376 130.9443 122.2873 106.7674 102.0022 134.5033 123.485 127.742 119.7661 112.4793 103.2487 115.5018 124.7124 119.7752 106.6713 109.1876 107.2974 109.9129 109.6456 113.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 8 14 8 17 8 14 8 14 15 17 18 14 15 17 15 16 18 19 15 16 18 3 10 9 9 3 10 9 -1 -1 -1 -1 -2 -2 -2 178.5952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0465 176.1762 182.7593 179.4968 180.2875 180.8442 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 67.696 -110.9114 -172.5657 8.8269 -52.9122 128.4804 -179.409 1.7281 0.2216 -178.6413 0.7494 179.4411 -178.9205 -0.2288 -0.1643 178.6422 178.8634 -2.3301 72.0146 -46.714 -170.5443 -106.6518 134.6196 10.7893 178.9317 0.1235 0.0325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.4038,.4535,.0157;-.6698,-.5702,1.0304;-.6641,.0518,1.9086;-1.5291,-1.5762,.6414;.2729,-.4649,.0625;.0897,-1.3185,-.9074;-.9892,-1.9674,-.5369;-2.873,-2.2284,1.2692;-1.3472,-2.7206,-1.1153;2.0358,.2846,.8861;1.959,.2509,-.8964;1.033,1.4773,.0109;-3.7611,-1.4085,1.1216;-2.647,-2.5057,2.8094;-2.4639,-2.6878,3.9903;-2.3188,-2.862,5.0309;-3.2055,-3.5284,.4244;-3.4149,-4.488,-.2819;-3.634,-5.347,-.8727; 0.000000 2.525384 0.000000 2.832133 1.076193 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 19 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.19359 0.20878 0.23710 0.74163 0.47984 0.50751 0.55960 0.49895 0.19671 0.24301 0.35291 0.13031 -0.00447 0.00511 0.00987 0.01198 0.01114 0.00361 0.01145 0.01817 1.10436 0.88465 0.20389 0.22330 0.21548 0.75622 0.48317 0.51787 0.49403 0.49024 0.17130 0.28307 0.20173 0.35498 0.01124 0.05543 0.04655 0.01311 0.01912 0.01578 0.01431 0.00904 0.26726 0.47690 0.00330 -0.05812 0.00433 0.00892 0.01289 1.10470 0.88445 0.22610 0.19886 0.18968 0.78170 0.52363 0.47367 0.45286 0.51728 0.20802 0.24763 0.15112 -0.01906 0.07861 -0.02555 0.05497 0.02223 0.01684 0.01151 0.01324 0.01595 1.09540 0.89598 0.26924 0.26184 0.25676 0.87352 0.61699 0.60407 0.59249 0.59694 0.38052 0.36989 0.31501 -0.24443 -0.06439 -0.05845 -0.08282 0.01359 0.01112 0.01196 0.00969 0.00964 1.09589 0.89544 0.24446 0.21988 0.27324 0.93132 0.56583 0.52163 0.61706 0.81764 0.26222 0.23266 0.28956 -0.12406 0.04865 0.03588 0.04245 0.01149 0.01112 0.01460 0.01375 0.00872 1.09534 0.89589 0.25383 0.27038 0.27198 0.86880 0.59049 0.62120 0.61970 0.61013 0.31672 0.40128 0.36116 -0.18300 0.03891 0.06843 -0.00452 0.00890 0.00913 0.01021 0.00922 0.00916 1.13170 0.85520 0.16745 0.17016 0.16458 0.60274 0.40177 0.40894 0.40336 0.04542 0.09306 0.10669 0.07589 0.14079 0.02436 0.03112 0.01562 0.02893 0.02205 0.02665 0.01792 0.02410 0.25967 0.37522 -0.06541 -0.01236 0.00911 0.01831 0.01160 0.26981 0.47059 0.01671 -0.00932 0.00798 0.00451 0.00959 0.26922 0.46814 0.01941 0.00383 0.00567 0.00415 0.01237 0.26988 0.47240 0.02816 -0.00614 0.00416 0.01274 0.00525 0.25789 0.52722 0.22879 -0.06487 0.00553 0.00470 0.00197 1.10482 0.88374 0.17230 0.17326 0.27336 0.78398 0.41420 0.41549 0.51509 0.58776 0.32317 0.31959 0.15053 -0.01060 -0.00357 0.01208 0.04316 0.01024 0.01435 0.01432 0.00054 0.00102 1.10458 0.88329 0.18952 0.18903 0.26741 0.76610 0.44824 0.44675 0.47001 0.57437 0.37558 0.37074 0.19113 -0.23969 0.04419 0.03368 0.14634 0.01229 0.00870 0.00876 0.00040 0.00038 0.26260 0.48913 0.01526 -0.06106 0.00745 0.00747 0.01434 1.10484 0.88373 0.17362 0.24113 0.20319 0.78263 0.41502 0.48525 0.44355 0.62728 0.33538 0.20125 0.28091 -0.01646 -0.00950 -0.09802 0.04157 0.01093 0.00564 0.00736 0.00697 0.01039 1.10459 0.88328 0.19019 0.24166 0.21344 0.76619 0.44677 0.46264 0.45324 0.57547 0.37187 0.23936 0.32430 -0.19192 0.03501 0.09757 0.08280 0.00581 0.00309 0.00912 0.00634 0.00630 0.26200 0.48709 0.01288 -0.06183 0.00748 0.01212 0.00943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.406067 -0.568884 0.284511 -0.128448 0.265455 -0.029435 -0.143356 0.041492 0.403857 0.230136 0.217206 0.213554 0.038774 -0.198847 -0.291793 0.264807 -0.136681 -0.327104 0.270825 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.374852 -0.347496 -0.339916 -0.330937 -0.318230 0.005224 0.032179 0.049090 0.052742 0.055348 1.310886 1.148767 1.169263 1.170916 1.104784 1.987687 0.152649 0.143622 0.122362 0.509293 4.586342261375D+02 8.3181 5.5516 -3.4942 10.5934 -88.4889 -76.2386 -69.0700 -14.8634 14.8782 14.8773 -10.5564 1.6939 8.8625 -14.8634 14.8782 14.8773 397.9025 396.4763 -145.6696 134.9509 188.0926 -99.2282 115.9624 131.3737 -107.2430 -44.1646 -2317.1250 -2260.9123 -972.8687 -1185.2555 579.9222 -995.1958 601.6894 425.8480 311.9517 -843.9836 -602.0983 -581.9890 257.7145 302.5114 -344.4999 0 -460.4726904 9.654E-9 2.081E-5 -7.8484472,1.2593796,6.5890676,-11.0506105,11.0616028,11.0608723 C01 [X(C7H8B1N3)] 3.2725769 2.1841616 -1.3747198 -0.000008538 0.000005186 0.000005586 -0.000047860 0.000057695 -0.000033930 -0.000015717 -0.000002937 -0.000001451 0.000026936 -0.000057373 0.000029191 0.000031517 -0.000054687 0.000029241 -0.000010422 0.000047953 -0.000028123 -0.000025056 -0.000000970 0.000009549 0.000016402 -0.000018503 0.000020164 0.000029320 -0.000000661 0.000003121 0.000002177 0.000009344 0.000000626 0.000013325 0.000000925 0.000011734 -0.000001124 -0.000006182 0.000003973 -0.000004828 -0.000004025 -0.000021503 -0.000005390 0.000009345 -0.000011326 -0.000010104 0.000008699 -0.000002712 -0.000012991 0.000001973 -0.000001571 0.000003359 0.000010995 -0.000006890 0.000007605 -0.000002550 -0.000006568 0.000011391 -0.000004226 0.000000888 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.407,.4497,.0182;-.6786,-.5609,1.0226;-.6834,.0728,1.8925;-1.53,-1.5757,.6391;.2701,-.4616,.0599;.099,-1.3285,-.9004;-.9789,-1.9787,-.5301;-2.8768,-2.2258,1.2638;-1.3311,-2.7385,-1.1035;2.1087,.1843,.8077;1.8805,.3465,-.9546;1.0492,1.4684,.1567;-3.7643,-1.4066,1.1092;-2.6562,-2.4963,2.8062;-2.4755,-2.6744,3.9881;-2.3318,-2.8439,5.0296;-3.2037,-3.5308,.4243;-3.4062,-4.4957,-.2769;-3.6213,-5.3599,-.8616; Gaussian 16 GINC-IRENE3815 ZOUBRITL MeQHBCCH-H2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=MaxStep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 136.906 0 1 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.5801,.0284,-.0164;-.3249,-1.4043,.8177;.2664,-1.9448,1.5364;-1.6622,-1.4943,.5003;.2005,-.444,.0199;-.6879,.0832,-.7759;-1.7887,-.5576,-.4716;-2.8795,-2.4008,1.0251;-2.6383,-.3223,-.9675;2.2387,-.8193,-.1969;1.6634,.7494,-.8252;1.8203,.4992,.9355;-3.8949,-2.0842,.453;-3.0804,-2.1281,2.6399;-3.2259,-1.9307,3.8095;-3.3551,-1.7553,4.8479;-2.5488,-3.9775,.6684;-2.3094,-5.1194,.4101;-2.0968,-6.1333,.1807; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCCH-H2.log nprocshared=64 mem=60GB chk=MeQHBCCH-H2.chk # opt=MaxStep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBCCH-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4587 1.0885 1.0867 1.0888 1.0762 1.3774 1.3546 1.3557 1.6059 1.3041 1.3096 1.0116 1.2077 1.65 1.65 1.195 1.061 1.195 1.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 108.9154 107.8067 109.0836 110.2984 110.379 110.2982 130.8848 122.4296 106.6856 102.164 134.2283 123.6071 127.667 119.8842 112.4467 103.4728 115.2308 126.1987 118.5703 109.5479 108.5913 108.4742 108.5341 108.4569 113.1955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 8 14 8 17 8 14 8 17 14 15 17 18 14 15 17 18 15 16 18 19 15 16 18 19 12 12 10 10 12 12 10 10 -1 -1 -1 -1 -2 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 180.0 180.0 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 56.0829 -124.4791 175.7678 -4.7942 -64.4523 114.9858 179.9915 -0.2864 -0.0253 179.6968 -0.5261 -179.999 179.4889 0.0161 0.029 179.8636 -179.7319 0.1027 178.2924 59.9127 -63.4894 -2.0338 -120.4134 116.1845 -179.5173 0.0014 -0.0198 -179.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00137 0.01006 0.01611 0.01986 0.02361 0.02905 0.03355 0.03698 0.04416 0.04480 0.04820 0.05642 0.06867 0.07688 0.07760 0.07848 0.07915 0.08287 0.08674 0.12608 0.14114 0.16019 0.16045 0.16146 0.16315 0.18543 0.21780 0.22291 0.23792 0.23885 0.24293 0.24685 0.25339 0.27361 0.33428 0.35026 0.35081 0.35212 0.36577 0.37485 0.38393 0.39207 0.45312 0.47119 0.48094 0.52512 0.61623 0.63413 1.07207 1.10128 -4.90576059e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.75448 2.05761 2.05381 2.05767 2.03371 2.60587 2.56099 2.55849 3.06213 2.46604 2.48010 1.91776 2.30100 2.98806 2.99645 2.28430 2.01248 2.28623 2.01316 1.90379 1.88160 1.90534 1.92344 1.92521 1.92374 2.28509 2.13439 1.86366 1.78016 2.34780 2.15508 2.22889 2.09116 1.96312 1.80185 2.01598 2.17705 2.08987 1.86181 1.90648 1.87284 1.91817 1.91185 1.98799 3.11909 3.16145 3.08578 3.18419 3.12637 3.14134 3.19429 3.11635 1.03904 -2.09675 3.12761 -0.00818 -1.06576 2.08163 -3.12971 0.03047 0.00242 -3.12058 -0.00531 3.13084 -3.13844 -0.00229 -0.00201 3.11373 3.12370 -0.04375 1.26800 -0.80445 -2.96748 -1.85180 2.35893 0.19591 3.13766 0.00103 0.00069 -3.11643 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00005 -0.00008 0.00007 0.00002 -0.00075 -0.00079 -0.00075 -0.00079 -0.00075 -0.00079 -0.00011 -0.00011 0.00002 0.00002 0.00005 0.00009 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00021 0.00017 0.00015 0.00021 0.00017 0.00015 0.00006 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00005 -0.00008 0.00004 0.00006 -0.00005 0.00002 -0.00005 0.00002 -0.00006 0.00001 -0.00010 -0.00007 0.00001 0.00004 0.00015 0.00009 0.00006 -0.00001 -0.00000 0.00007 -0.00003 0.00004 -0.00010 -0.00012 -0.00014 -0.00006 -0.00008 -0.00010 -0.00005 0.00001 -0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00004 0.00002 -0.00007 0.00001 -0.00000 -0.00001 0.00007 0.00003 -0.00010 -0.00016 0.00011 0.00008 -0.00079 -0.00077 -0.00080 -0.00078 -0.00081 -0.00079 -0.00021 -0.00018 0.00003 0.00006 0.00020 0.00018 -0.00001 -0.00004 -0.00001 0.00008 -0.00004 0.00005 0.00011 0.00004 0.00001 0.00015 0.00008 0.00006 0.00001 0.00003 -0.00001 -0.00009 2.75448 2.05761 2.05381 2.05768 2.03371 2.60587 2.56098 2.55848 3.06212 2.46606 2.48009 1.91776 2.30101 2.98807 2.99644 2.28429 2.01247 2.28623 2.01316 1.90378 1.88158 1.90536 1.92344 1.92522 1.92373 2.28507 2.13442 1.86366 1.78016 2.34782 2.15506 2.22891 2.09114 1.96312 1.80185 2.01599 2.17704 2.08988 1.86182 1.90654 1.87281 1.91819 1.91178 1.98801 3.11909 3.16144 3.08584 3.18422 3.12626 3.14118 3.19440 3.11643 1.03825 -2.09752 3.12681 -0.00896 -1.06658 2.08084 -3.12992 0.03029 0.00245 -3.12052 -0.00511 3.13102 -3.13846 -0.00233 -0.00202 3.11381 3.12366 -0.04370 1.26811 -0.80441 -2.96746 -1.85165 2.35902 0.19597 3.13767 0.00106 0.00068 -3.11653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001503 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.236496e-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4576 1.0888 1.0868 1.0889 1.0762 1.379 1.3552 1.3539 1.6204 1.305 1.3124 1.0148 1.2176 1.5812 1.5857 1.2088 1.065 1.2098 1.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 109.0789 107.8075 109.1682 110.2051 110.3062 110.2223 130.9263 122.2918 106.7797 101.9957 134.5193 123.4768 127.7061 119.8146 112.4786 103.2386 115.5072 124.7355 119.7409 106.6741 109.2332 107.3061 109.903 109.5407 113.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 8 14 8 17 8 14 8 14 15 17 18 14 15 17 15 16 18 19 15 16 18 12 12 10 10 12 12 10 -1 -1 -1 -1 -2 -2 -2 178.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.138 176.8019 182.4407 179.1277 179.9855 183.0193 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 59.5329 -120.1349 179.1989 -0.4689 -61.0638 119.2684 -179.319 1.7458 0.1389 -178.7963 -0.3041 179.384 -179.8196 -0.1315 -0.1151 178.4034 178.9747 -2.5068 72.6509 -46.0918 -170.0239 -106.1004 135.1569 11.2248 179.7746 0.059 0.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.5801,.0284,-.0164;-.3249,-1.4044,.8177;.2664,-1.9448,1.5364;-1.6622,-1.4943,.5003;.2005,-.444,.0199;-.6879,.0832,-.7759;-1.7887,-.5576,-.4715;-2.8795,-2.4008,1.0251;-2.6384,-.3223,-.9675;2.2387,-.8193,-.1969;1.6634,.7494,-.8252;1.8203,.4992,.9355;-3.8949,-2.0842,.453;-3.0804,-2.1281,2.6399;-3.2259,-1.9307,3.8095;-3.3551,-1.7553,4.8479;-2.5488,-3.9775,.6684;-2.3094,-5.1194,.4101;-2.0968,-6.1332,.1807; 0.000000 2.525393 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0.00056 -0.00745 -0.00670 -0.00325 -0.00114 0.00001 0.00095 -0.00066 -0.00233 -0.00380 -0.01330 -0.00422 -0.00028 -0.00615 -0.00015 -0.00008 -0.00034 -0.00022 -0.00189 -0.00019 0.00024 0.00206 -0.00773 0.00473 -0.00033 0.00210 0.00980 -0.00155 -0.00071 -0.00057 0.00319 0.00272 -0.01612 0.01197 -0.00352 0.01576 0.08181 -0.01389 -0.00882 -0.00183 0.00167 -0.00178 -0.00342 0.01152 -0.00185 -0.09063 -0.89793 0.16795 0.17128 -0.00387 0.01792 -0.00059 -0.00023 0.01765 -0.02027 -0.48005 -6.11833 0.97125 0.96361 -0.00385 -0.01244 -0.00618 -0.00297 -0.00851 0.00129 0.00050 0.00240 0.00017 0.00167 0.00319 -0.00290 0.00724 0.00375 0.00448 -0.00116 0.00092 0.00960 -0.00241 -0.00218 -0.00331 0.01006 -0.00755 -0.00799 -0.00094 0.00070 0.00110 0.00769 -0.00193 -0.00133 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 19 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.19379 0.20880 0.23690 0.74160 0.47968 0.50813 0.55932 0.49945 0.19769 0.24630 0.34881 0.13119 0.00134 0.00324 0.00494 0.01191 0.01135 0.00343 0.01144 0.01818 1.10437 0.88464 0.20413 0.22248 0.21613 0.75615 0.48342 0.51714 0.49471 0.49065 0.17140 0.28196 0.20179 0.36269 0.02800 0.02439 0.05204 0.01326 0.01928 0.01577 0.01408 0.00896 0.26729 0.47707 0.00313 -0.05695 0.00432 0.00882 0.01303 1.10470 0.88445 0.22610 0.19838 0.19020 0.78171 0.52371 0.47298 0.45352 0.51743 0.20849 0.24904 0.14823 -0.00797 0.08393 -0.05113 0.05623 0.02249 0.01686 0.01154 0.01320 0.01570 1.09540 0.89598 0.26952 0.26195 0.25637 0.87353 0.61732 0.60451 0.59175 0.59685 0.38111 0.37194 0.31214 -0.24826 -0.06918 -0.05633 -0.07976 0.01359 0.01130 0.01206 0.00955 0.00949 1.09589 0.89544 0.24372 0.22021 0.27352 0.93151 0.56455 0.52211 0.61760 0.81746 0.26075 0.23696 0.28716 -0.12421 0.05540 0.03155 0.04178 0.01161 0.01124 0.01453 0.01367 0.00863 1.09534 0.89589 0.25385 0.27049 0.27187 0.86878 0.59056 0.62143 0.61941 0.61006 0.31757 0.40293 0.35893 -0.18327 0.04332 0.06711 -0.00377 0.00893 0.00922 0.01025 0.00912 0.00909 1.13172 0.85519 0.16757 0.17007 0.16450 0.60273 0.40217 0.40903 0.40354 0.04606 0.09287 0.10701 0.07545 0.14316 0.02411 0.03049 0.01578 0.02890 0.02215 0.02672 0.01780 0.02415 0.25973 0.37517 -0.06589 -0.01233 0.00919 0.01816 0.01165 0.26980 0.47116 0.02287 -0.00755 0.00734 0.00425 0.01051 0.26915 0.46798 0.01875 0.00404 0.00641 0.00430 0.01147 0.26988 0.47154 0.02230 -0.00805 0.00424 0.01269 0.00517 0.25789 0.52717 0.22844 -0.06592 0.00553 0.00471 0.00196 1.10482 0.88375 0.17237 0.17339 0.27320 0.78400 0.41426 0.41564 0.51493 0.58808 0.32299 0.31917 0.15118 -0.01180 -0.00313 0.01243 0.03887 0.01027 0.01431 0.01428 0.00056 0.00105 1.10458 0.88329 0.18956 0.18913 0.26727 0.76613 0.44825 0.44678 0.47009 0.57437 0.37532 0.37034 0.19169 -0.23222 0.04428 0.03380 0.14487 0.01225 0.00869 0.00877 0.00042 0.00039 0.26252 0.48909 0.01522 -0.06079 0.00746 0.00748 0.01432 1.10483 0.88373 0.17384 0.24039 0.20376 0.78266 0.41521 0.48442 0.44413 0.62719 0.33541 0.20203 0.28014 -0.01275 -0.00792 -0.09855 0.04018 0.01099 0.00573 0.00731 0.00699 0.01028 1.10458 0.88328 0.19040 0.24110 0.21381 0.76621 0.44694 0.46245 0.45321 0.57526 0.37144 0.24056 0.32287 -0.18955 0.03468 0.09680 0.08343 0.00585 0.00315 0.00912 0.00629 0.00626 0.26203 0.48714 0.01292 -0.06180 0.00750 0.01206 0.00949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.406759 -0.567431 0.283275 -0.119790 0.269194 -0.031090 -0.147099 0.038824 0.404318 0.221617 0.217900 0.222239 0.040218 -0.194622 -0.298034 0.264700 -0.139986 -0.328133 0.270659 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.374889 -0.347559 -0.340063 -0.331125 -0.318286 0.005323 0.032230 0.049048 0.052580 0.055312 1.310047 1.148769 1.169436 1.170819 1.104648 1.989298 0.152515 0.143490 0.125211 0.505423 4.586350640615D+02 8.3109 5.5713 -3.5144 10.6048 -88.3781 -76.4563 -69.0206 -14.8512 14.9775 14.9323 -10.4264 1.4954 8.9310 -14.8512 14.9775 14.9323 397.4265 397.8229 -145.3808 135.0826 187.9147 -99.6808 115.9707 131.0658 -107.6555 -44.2486 -2313.5668 -2268.0433 -976.5001 -1184.8852 578.1014 -997.9031 603.2001 425.9634 313.6289 -843.1370 -601.8119 -581.3030 260.1278 302.8645 -344.2391 0 -460.4727674 7.97E-9 7.933E-6 -7.7517929,1.1117765,6.6400164,-11.0415171,11.1354171,11.1017827 C01 [X(C7H8B1N3)] 3.2697716 2.1919235 -1.382666 0.000003786 -0.000001203 0.000014068 0.000006412 -0.000010420 0.000001680 -0.000015174 0.000005405 -0.000004549 0.000002618 0.000000045 -0.000000721 -0.000009814 0.000012285 0.000009931 0.000003783 -0.000008638 -0.000001063 0.000013036 -0.000001238 0.000003662 -0.000000050 0.000004836 -0.000006008 0.000007200 0.000000807 -0.000001396 -0.000002935 0.000005624 0.000010535 0.000004614 0.000001758 0.000011071 -0.000001752 0.000003924 0.000003797 -0.000004010 -0.000005391 -0.000015112 -0.000007140 -0.000007828 0.000010518 -0.000011389 0.000000021 -0.000014925 -0.000020711 0.000009254 -0.000004715 0.000008832 -0.000001604 -0.000008321 0.000011616 -0.000005164 -0.000002572 0.000011079 -0.000002473 -0.000005880 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.4038,.4535,.0157;-.6698,-.5702,1.0304;-.6641,.0518,1.9086;-1.5291,-1.5762,.6414;.2729,-.4649,.0625;.0897,-1.3185,-.9074;-.9892,-1.9674,-.5369;-2.873,-2.2284,1.2692;-1.3472,-2.7206,-1.1153;2.0358,.2846,.8861;1.959,.2509,-.8964;1.033,1.4773,.0109;-3.7611,-1.4085,1.1216;-2.647,-2.5057,2.8094;-2.4639,-2.6878,3.9903;-2.3188,-2.862,5.0309;-3.2055,-3.5284,.4244;-3.4149,-4.488,-.2819;-3.634,-5.347,-.8727; Gaussian 16 GINC-IRENE3815 ZOUBRITL MeQHBCCH-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 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,10.2/rA:19nCC3HC3NN2NB4HHHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s15;s8;s17;s18;/rC:1.4038,.4535,.0157;-.6698,-.5702,1.0304;-.6641,.0518,1.9086;-1.5291,-1.5762,.6414;.2729,-.4649,.0625;.0897,-1.3185,-.9074;-.9892,-1.9674,-.5369;-2.873,-2.2284,1.2692;-1.3472,-2.7206,-1.1153;2.0358,.2846,.8861;1.959,.2509,-.8964;1.033,1.4773,.0109;-3.7611,-1.4085,1.1216;-2.647,-2.5057,2.8094;-2.4639,-2.6878,3.9903;-2.3188,-2.862,5.0309;-3.2055,-3.5284,.4244;-3.4149,-4.488,-.2819;-3.634,-5.347,-.8727; MeQHBCCH-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4576 1.0888 1.0868 1.0889 1.0762 1.379 1.3552 1.3539 1.6204 1.305 1.3124 1.0148 1.2176 1.5812 1.5857 1.2088 1.065 1.2098 1.0653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 109.0789 107.8075 109.1682 110.2051 110.3062 110.2223 130.9263 122.2918 106.7797 101.9957 134.5193 123.4768 127.7061 119.8146 112.4786 103.2386 115.5072 124.7355 119.7409 106.6741 109.2332 107.3061 109.903 109.5407 113.9037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 8 14 8 17 8 14 8 17 14 15 17 18 14 15 17 18 15 16 18 19 15 16 18 19 12 12 10 10 12 12 10 10 -1 -1 -1 -1 -2 -2 -2 -2 178.7108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.138 176.8019 182.4407 179.1277 179.9855 183.0193 178.5537 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 59.5329 -120.1349 179.1989 -0.4689 -61.0638 119.2684 -179.319 1.7458 0.1389 -178.7963 -0.3041 179.384 -179.8196 -0.1315 -0.1151 178.4034 178.9747 -2.5068 72.6509 -46.0918 -170.0239 -106.1004 135.1569 11.2248 179.7746 0.059 0.0394 -178.5583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00153 0.00873 0.01147 0.01607 0.01969 0.02148 0.03069 0.04156 0.04723 0.04806 0.04879 0.05033 0.05573 0.05993 0.06017 0.06214 0.07267 0.08324 0.08624 0.10098 0.10860 0.12302 0.12503 0.13614 0.14837 0.15219 0.17450 0.18182 0.20068 0.20866 0.22485 0.24369 0.24611 0.27008 0.28233 0.34612 0.34976 0.35608 0.36076 0.38046 0.38554 0.40893 0.40973 0.41212 0.46252 0.49794 0.50735 0.59723 1.06104 1.06774 Angle between quadratic step and forces= 78.94 degrees. 1 2 0.00032806 0.00000011 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.75448 2.05761 2.05381 2.05767 2.03371 2.60587 2.56099 2.55849 3.06213 2.46604 2.48010 1.91776 2.30100 2.98806 2.99645 2.28430 2.01248 2.28623 2.01316 1.90379 1.88160 1.90534 1.92344 1.92521 1.92374 2.28509 2.13439 1.86366 1.78016 2.34780 2.15508 2.22889 2.09116 1.96312 1.80185 2.01598 2.17705 2.08987 1.86181 1.90648 1.87284 1.91817 1.91185 1.98799 3.11909 3.16145 3.08578 3.18419 3.12637 3.14134 3.19429 3.11635 1.03904 -2.09675 3.12761 -0.00818 -1.06576 2.08163 -3.12971 0.03047 0.00242 -3.12058 -0.00531 3.13084 -3.13844 -0.00229 -0.00201 3.11373 3.12370 -0.04375 1.26800 -0.80445 -2.96748 -1.85180 2.35893 0.19591 3.13766 0.00103 0.00069 -3.11643 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00004 0.00001 -0.00008 0.00002 -0.00002 -0.00001 0.00005 0.00004 -0.00012 -0.00020 0.00009 0.00015 -0.00092 -0.00086 -0.00093 -0.00087 -0.00095 -0.00089 -0.00024 -0.00016 0.00003 0.00010 0.00026 0.00020 0.00002 -0.00004 -0.00001 0.00013 -0.00008 0.00007 0.00010 0.00005 -0.00000 0.00019 0.00014 0.00009 -0.00003 0.00002 -0.00001 -0.00014 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00004 0.00001 -0.00008 0.00002 -0.00002 -0.00001 0.00005 0.00004 -0.00012 -0.00020 0.00009 0.00015 -0.00092 -0.00086 -0.00093 -0.00087 -0.00095 -0.00089 -0.00024 -0.00016 0.00003 0.00010 0.00026 0.00020 0.00002 -0.00004 -0.00001 0.00013 -0.00008 0.00007 0.00010 0.00005 -0.00000 0.00019 0.00014 0.00009 -0.00003 0.00002 -0.00001 -0.00014 2.75448 2.05761 2.05381 2.05768 2.03370 2.60586 2.56098 2.55849 3.06211 2.46606 2.48008 1.91776 2.30101 2.98807 2.99643 2.28428 2.01247 2.28623 2.01315 1.90378 1.88158 1.90537 1.92344 1.92522 1.92373 2.28506 2.13442 1.86366 1.78016 2.34783 2.15505 2.22892 2.09114 1.96312 1.80185 2.01599 2.17704 2.08988 1.86182 1.90656 1.87281 1.91818 1.91177 1.98802 3.11907 3.16144 3.08583 3.18423 3.12625 3.14114 3.19438 3.11650 1.03813 -2.09761 3.12668 -0.00906 -1.06671 2.08074 -3.12994 0.03031 0.00245 -3.12048 -0.00505 3.13104 -3.13842 -0.00233 -0.00202 3.11386 3.12362 -0.04369 1.26810 -0.80441 -2.96748 -1.85161 2.35907 0.19600 3.13763 0.00106 0.00068 -3.11657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001660 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.179501e-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 15 17 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4576 1.0888 1.0868 1.0889 1.0762 1.379 1.3552 1.3539 1.6204 1.305 1.3124 1.0148 1.2176 1.5812 1.5857 1.2088 1.065 1.2098 1.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 109.0789 107.8075 109.1682 110.2051 110.3062 110.2223 130.9263 122.2918 106.7797 101.9957 134.5193 123.4768 127.7061 119.8146 112.4786 103.2386 115.5072 124.7355 119.7409 106.6741 109.2332 107.3061 109.903 109.5407 113.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 8 14 8 17 8 14 8 14 15 17 18 14 15 17 15 16 18 19 15 16 18 12 12 10 10 12 12 10 -1 -1 -1 -1 -2 -2 -2 178.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.138 176.8019 182.4407 179.1277 179.9855 183.0193 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 59.5329 -120.1349 179.1989 -0.4689 -61.0638 119.2684 -179.319 1.7458 0.1389 -178.7963 -0.3041 179.384 -179.8196 -0.1315 -0.1151 178.4034 178.9747 -2.5068 72.6509 -46.0918 -170.0239 -106.1004 135.1569 11.2248 179.7746 0.059 0.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.525385 0.000000 2.832133 1.076193 0.000000 3.621183 1.378969 2.236984 0.000000 1.457608 1.355220 2.133809 2.194812 0.000000 2.391451 2.211769 3.221183 2.255166 1.304972 0.000000 3.448598 2.123827 3.188019 1.353894 2.051780 1.312412 0.000000 5.201467 2.767797 3.238389 1.620408 3.803017 3.787275 2.622787 0.000000 4.349945 3.112348 4.158888 2.104442 3.016617 2.018354 1.014835 2.873340 0.000000 1.088843 2.841099 2.896441 4.028729 2.085127 3.094170 4.030788 5.527975 4.947852 0.000000 1.086828 3.361159 3.845594 4.227256 2.067548 2.440770 3.707026 5.846809 4.450680 1.784436 0.000000 1.088872 2.851497 2.917782 4.035479 2.086269 3.090234 4.031780 5.529188 4.955360 1.787211 1.784647 0.000000 5.600576 3.204250 3.513291 2.289240 4.276144 4.353585 3.278162 1.217638 3.542853 6.043695 6.288524 5.704766 0.000000 5.742039 3.289410 3.359122 2.610368 4.498467 4.765926 3.773085 1.581215 4.139911 5.780455 6.522814 6.102267 2.300819 0.000000 6.373813 4.057626 3.883064 3.650328 5.278203 5.690706 4.815582 2.789777 5.226379 6.222498 7.216543 6.738853 3.398377 1.208798 0.000000 7.071258 4.896441 4.579996 4.641575 6.094873 6.591399 5.793823 3.854692 6.224039 6.785497 7.944934 7.433945 4.413099 2.273643 1.064957 0.000000 6.104784 3.943061 4.634552 2.582380 4.649219 4.185179 2.876231 1.585652 2.544854 6.497956 6.534485 6.572076 2.299677 2.654508 3.737973 4.738152 0.000000 6.908495 4.960533 5.742387 3.589966 5.468454 4.766478 3.507483 2.793879 2.844920 7.338410 7.191211 7.446751 3.401943 3.751802 4.732561 5.663133 1.209823 0.000000 7.734017 5.935156 6.760396 4.576322 6.322468 5.485994 4.304581 3.859141 3.490901 8.182615 7.913197 8.314595 4.416480 4.754557 5.664758 6.538905 2.274549 1.065318 0.000000 1.8173798 0.7376019 0.5471393 1 -460.472767423 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=2071110637. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.65D-14 1.67D-09 XBig12= 6.11D+01 2.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.65D-14 1.67D-09 XBig12= 9.48D+00 4.80D-01. 57 vectors produced by pass 2 Test12= 1.65D-14 1.67D-09 XBig12= 3.17D-01 6.43D-02. 57 vectors produced by pass 3 Test12= 1.65D-14 1.67D-09 XBig12= 3.77D-03 7.05D-03. 57 vectors produced by pass 4 Test12= 1.65D-14 1.67D-09 XBig12= 3.58D-05 7.72D-04. 57 vectors produced by pass 5 Test12= 1.65D-14 1.67D-09 XBig12= 3.09D-07 7.49D-05. 57 vectors produced by pass 6 Test12= 1.65D-14 1.67D-09 XBig12= 2.63D-09 5.72D-06. 28 vectors produced by pass 7 Test12= 1.65D-14 1.67D-09 XBig12= 1.95D-11 6.52D-07. 3 vectors produced by pass 8 Test12= 1.65D-14 1.67D-09 XBig12= 1.46D-13 4.48D-08. 2 vectors produced by pass 9 Test12= 1.65D-14 1.67D-09 XBig12= 9.59D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 60 vectors. Isotropic polarizability for W= 0.000000 126.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.374889 -0.347559 -0.340063 -0.331125 -0.318286 0.005323 0.032230 0.049048 0.052580 0.055312 1.310047 1.148770 1.169436 1.170819 1.104648 1.989298 0.152515 0.143491 0.125211 0.505423 4.586350640682D+02 PT21044.100S 2021-03-11T00:02:03.000 -10.34664 -10.25581 -10.25336 -10.24792 -10.24549 -6.80561 -1.28708 -1.09470 -0.96995 -0.90119 -0.82912 -0.81525 -0.79324 -0.75629 -0.69874 -0.65176 -0.64417 -0.61157 -0.60361 -0.58021 -0.56612 -0.55643 -0.53936 -0.48822 -0.46395 -0.45951 -0.44669 -0.43074 -0.37489 -0.34756 -0.34006 -0.33113 -0.31829 0.00532 0.03223 0.04905 0.05258 0.05531 0.06538 0.06829 0.07829 0.08023 0.08245 0.08902 0.09547 0.10327 0.10582 0.11165 0.11742 0.11971 0.12478 0.13075 0.13954 0.14979 0.15301 0.15674 0.16248 0.16686 0.17475 0.17533 0.17990 0.18051 0.18861 0.19044 0.19575 0.19804 0.20189 0.21049 0.21795 0.22222 0.22713 0.23184 0.23276 0.23457 0.24045 0.24356 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4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 19 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.19379 0.20880 0.23690 0.74160 0.47968 0.50813 0.55932 0.49945 0.19769 0.24630 0.34881 0.13119 0.00134 0.00324 0.00494 0.01191 0.01135 0.00343 0.01144 0.01818 1.10437 0.88464 0.20413 0.22248 0.21613 0.75615 0.48342 0.51714 0.49471 0.49065 0.17140 0.28196 0.20179 0.36269 0.02800 0.02439 0.05204 0.01326 0.01928 0.01577 0.01408 0.00896 0.26729 0.47707 0.00313 -0.05695 0.00432 0.00882 0.01303 1.10470 0.88445 0.22610 0.19838 0.19020 0.78171 0.52371 0.47298 0.45352 0.51743 0.20849 0.24904 0.14823 -0.00797 0.08393 -0.05113 0.05623 0.02249 0.01686 0.01154 0.01320 0.01570 1.09540 0.89598 0.26952 0.26195 0.25637 0.87353 0.61732 0.60451 0.59175 0.59685 0.38111 0.37194 0.31214 -0.24826 -0.06918 -0.05633 -0.07976 0.01359 0.01130 0.01206 0.00955 0.00949 1.09589 0.89544 0.24372 0.22021 0.27352 0.93151 0.56455 0.52211 0.61760 0.81746 0.26075 0.23696 0.28716 -0.12421 0.05540 0.03155 0.04178 0.01161 0.01124 0.01453 0.01367 0.00863 1.09534 0.89589 0.25385 0.27049 0.27187 0.86878 0.59056 0.62143 0.61941 0.61006 0.31757 0.40293 0.35893 -0.18327 0.04332 0.06711 -0.00377 0.00893 0.00922 0.01025 0.00912 0.00909 1.13172 0.85519 0.16757 0.17007 0.16450 0.60273 0.40217 0.40903 0.40354 0.04606 0.09287 0.10701 0.07545 0.14316 0.02411 0.03049 0.01578 0.02890 0.02215 0.02672 0.01780 0.02415 0.25973 0.37517 -0.06589 -0.01233 0.00919 0.01816 0.01165 0.26980 0.47116 0.02287 -0.00755 0.00734 0.00425 0.01051 0.26915 0.46798 0.01875 0.00404 0.00641 0.00430 0.01147 0.26988 0.47154 0.02230 -0.00805 0.00424 0.01269 0.00517 0.25789 0.52717 0.22844 -0.06592 0.00553 0.00471 0.00196 1.10482 0.88375 0.17237 0.17339 0.27320 0.78400 0.41426 0.41564 0.51493 0.58808 0.32299 0.31917 0.15118 -0.01180 -0.00313 0.01243 0.03887 0.01027 0.01431 0.01428 0.00056 0.00105 1.10458 0.88329 0.18956 0.18913 0.26727 0.76613 0.44825 0.44678 0.47009 0.57437 0.37532 0.37034 0.19169 -0.23222 0.04428 0.03380 0.14487 0.01225 0.00869 0.00877 0.00042 0.00039 0.26252 0.48909 0.01522 -0.06079 0.00746 0.00748 0.01432 1.10483 0.88373 0.17384 0.24039 0.20376 0.78266 0.41521 0.48442 0.44413 0.62719 0.33541 0.20203 0.28014 -0.01275 -0.00792 -0.09855 0.04018 0.01099 0.00573 0.00731 0.00699 0.01028 1.10458 0.88328 0.19040 0.24110 0.21381 0.76621 0.44694 0.46245 0.45321 0.57526 0.37144 0.24056 0.32287 -0.18955 0.03468 0.09680 0.08343 0.00585 0.00315 0.00912 0.00629 0.00626 0.26203 0.48714 0.01292 -0.06180 0.00750 0.01206 0.00949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.406759 -0.567431 0.283275 -0.119789 0.269195 -0.031090 -0.147099 0.038824 0.404318 0.221617 0.217900 0.222239 0.040218 -0.194622 -0.298035 0.264700 -0.139986 -0.328134 0.270659 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 17 18 C C C N N N B C C C C 0.254997 -0.284155 -0.119789 0.269195 -0.031090 0.257219 0.079042 -0.194622 -0.033335 -0.139986 -0.057474 -0.00000 117.422 24.832 121.226 -6.840 11.990 142.198 106.194 13.736 115.707 -3.421 16.932 140.652 -13.1537 0.0005 0.0005 0.0006 7.3770 17.1952 37.8701 52.6606 78.9505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3212 52.5993 78.8460 95.2986 110.8344 193.0317 238.8925 311.2945 318.7218 379.3903 402.2125 470.8013 492.5378 621.1582 679.0428 681.3604 690.7306 706.1570 713.6207 720.4425 752.3583 810.5614 817.1803 844.0572 884.8880 1025.0508 1080.9657 1085.9136 1094.7545 1095.1333 1159.7820 1178.2823 1245.9654 1327.4846 1412.1092 1452.4775 1458.3569 1486.9543 1489.5863 1520.9029 1615.6432 2159.4951 2165.9576 2425.2486 3089.8651 3180.6876 3204.5082 3304.2576 3461.5320 3464.9480 3599.8824 3.8311 1.0947 4.4003 4.2335 4.1046 3.6107 4.3157 4.5926 3.9021 4.3380 4.4758 4.6927 6.3128 3.9182 1.3004 1.3117 6.1192 1.3233 1.7508 2.5352 3.3743 2.3869 1.3715 1.5635 2.0072 1.8955 1.8234 2.6535 2.1966 2.5374 1.3393 1.7180 1.9708 6.2426 3.5117 1.7577 1.8569 1.0416 2.5058 1.4971 3.8322 5.8763 5.8781 1.0850 1.0322 1.1074 1.1066 1.1026 1.1598 1.1602 1.0846 0.0031 0.0018 0.0161 0.0227 0.0297 0.0793 0.1451 0.2622 0.2335 0.3679 0.4266 0.6128 0.9023 0.8907 0.3533 0.3588 1.7201 0.3888 0.5253 0.7753 1.1253 0.9240 0.5396 0.6563 0.9260 1.1735 1.2553 1.8436 1.5511 1.7930 1.0614 1.4053 1.8026 6.4815 4.1258 2.1848 2.3269 1.3568 3.2759 2.0404 5.8937 16.1457 16.2476 3.7601 5.8062 6.6005 6.6951 7.0927 8.1881 8.2066 8.2815 0.2283 0.0134 1.1777 1.2339 1.1485 2.7371 1.5960 11.7163 0.8512 19.8863 14.8801 0.2081 16.9164 1.0127 32.3578 100.2550 6.7980 58.3425 40.9096 33.7944 34.9298 13.6366 70.3053 29.1329 3.9356 65.1173 12.7949 65.5548 61.8285 90.9952 0.0425 81.5280 79.8949 0.8879 22.8677 9.7840 14.0179 19.4938 34.5437 7.4291 40.0936 6.2449 6.2457 172.1312 10.4318 1.5808 0.0246 7.2500 71.4142 59.3483 213.6314 0.07 -0.09 0.09 0.10 -0.15 0.09 0.21 -0.31 0.20 0.00 -0.03 -0.02 0.02 -0.03 0.02 -0.12 0.16 -0.12 -0.12 0.15 -0.14 0.01 -0.04 -0.02 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