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 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 152.8774064 0 1 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6031,.0312,-.0416;-.3198,-1.3122,.9331;-1.6052,-1.5937,.513;.2506,-.5184,-.0253;-.5692,-.2832,-1.0008;-1.66,-.9285,-.6608;-2.9114,-2.4395,1.0647;-2.4692,-.9093,-1.2719;2.3171,-.7896,-.0871;1.6897,.6617,-.9222;1.7571,.616,.8637;-3.31,-1.9686,2.1111;-3.8705,-2.2807,.0065;-2.5284,-3.7939,1.1817;.3847,-1.699,2.0994;.9863,-1.9885,3.0357; g09 Output=MeQCNBF2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQCNBF2-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 MeQCNBF2-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 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0.00144 -0.00056 0.00016 0.00047 0.00005 -0.00043 0.00017 -0.00096 0.01177 -0.00099 0.00221 -0.04073 -0.00163 -0.00514 -0.04366 0.00544 0.03448 -0.03599 -0.00424 -0.12592 -0.08318 0.03007 0.02156 0.04174 0.09984 -0.02404 -0.08340 0.07783 0.00078 -0.08531 -0.05650 0.03769 0.00662 0.01598 0.05749 -0.01371 -0.04755 0.04711 0.00347 0.05836 0.02945 0.00200 -0.00094 -0.00244 0.00004 0.00115 -0.00021 0.00297 -0.03708 0.00312 -0.00374 -0.06094 -0.00304 -0.00802 -0.06455 0.00876 0.05064 -0.05308 -0.00743 -0.18703 -0.12504 0.04487 0.03205 0.06205 0.14862 -0.03599 -0.12231 0.11484 0.00083 -0.12731 -0.08302 0.05631 0.00969 0.02418 0.08587 -0.01951 -0.07030 0.06937 0.00437 0.08808 0.04128 -0.00947 0.01870 0.02325 -0.00907 -0.00440 -0.00938 0.00361 -0.06603 0.02600 -0.08136 -0.04540 -0.00445 -0.00862 -0.05186 0.00821 0.06486 -0.07344 -0.00108 -0.26554 -0.16006 0.03506 0.02639 0.05097 0.12026 -0.02999 -0.15657 0.15754 0.00276 -0.17543 -0.13348 0.04594 0.00405 0.01373 0.07161 -0.01558 -0.08520 0.09634 0.01351 0.11386 0.09674 -0.02211 0.04349 0.02976 -0.01471 -0.02326 -0.03406 -0.06659 0.25912 0.22506 -0.19443 0.01097 -0.01280 -0.00348 0.00339 0.00458 0.03452 -0.01120 -0.08149 -0.15649 -0.15501 -0.00209 -0.00276 0.00896 -0.00192 -0.01155 -0.04716 0.08742 0.12212 -0.07284 -0.00458 0.00047 -0.02009 -0.00363 0.00570 0.00780 -0.02396 0.08054 -0.25076 0.02694 -0.11945 -0.00758 -0.00153 -0.00326 -0.00896 0.00156 -0.00142 0.00320 -0.00131 0.00463 0.00252 0.00208 0.00000 -0.00057 0.00059 0.00002 0.00007 0.00001 -0.00041 -0.00521 -0.00242 -0.00215 -0.00203 -0.00397 -0.00729 0.00142 -0.00122 0.00252 0.00145 -0.00476 -0.00297 0.00182 -0.00044 -0.00112 -0.00050 0.00015 0.00002 0.00019 0.00056 -0.00580 -0.00308 -0.00373 -0.00159 -0.00301 -0.00679 0.00124 -0.00111 0.00228 0.00071 -0.00088 -0.00076 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 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 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 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|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 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 1.10435 0.88488 0.17440 0.22589 0.23868 0.74242 0.44305 0.54093 0.56329 0.51178 0.13449 0.31317 0.34917 0.12946 -0.02133 0.01117 0.00921 0.01223 0.00388 0.01019 0.01235 0.01691 1.10426 0.88484 0.23234 0.20539 0.20812 0.74701 0.53342 0.51279 0.49930 0.42076 0.13199 0.26481 0.11532 -0.93537 -0.04441 -0.07753 0.19791 0.01858 0.02762 0.01643 0.01471 0.01387 1.10476 0.88434 0.24218 0.18148 0.18809 0.79493 0.55243 0.44785 0.45166 0.57667 0.15586 0.23715 0.13006 0.42031 0.06924 0.05370 0.03187 0.02095 0.01265 0.01616 0.01503 0.01092 1.09541 0.89592 0.26208 0.27065 0.25407 0.87406 0.60360 0.61900 0.58649 0.62153 0.33497 0.43961 0.31826 -0.21672 -0.01973 -0.06565 -0.14494 0.01308 0.01516 0.00869 0.00936 0.00954 1.09591 0.89539 0.21183 0.24971 0.27400 0.93566 0.50975 0.57290 0.61735 0.81299 0.13781 0.33987 0.27105 -0.22215 0.06339 0.03610 0.03782 0.01239 0.01692 0.00888 0.00833 0.01443 1.09534 0.89589 0.25543 0.26890 0.27205 0.86893 0.59488 0.61893 0.62075 0.60937 0.30714 0.41640 0.35368 -0.15822 0.15162 0.01340 -0.00005 0.00879 0.01412 0.00536 0.00966 0.00841 1.13241 0.85518 0.13857 0.14222 0.17118 0.61037 0.33296 0.31458 0.37585 0.13761 0.06134 0.09115 0.12124 -0.01048 -0.00698 0.01199 0.01286 0.04753 0.04581 0.05257 0.04925 0.05987 0.25896 0.36892 -0.10695 -0.01623 0.01845 0.00775 0.01217 0.26867 0.46528 0.00803 -0.01324 0.00779 0.00925 0.00511 0.26831 0.46661 0.01026 0.00290 0.00314 0.00809 0.01106 0.26867 0.46607 0.01686 -0.00872 0.00340 0.00768 0.01115 0.26571 0.55740 0.22858 -0.03327 0.00206 0.00229 0.00757 1.07784 0.91686 0.38933 0.40974 0.38148 1.07099 0.78059 0.80967 0.77041 0.89445 0.58047 0.64270 0.55915 -0.10152 0.04357 0.05036 0.01808 0.00056 0.00115 0.00027 0.00043 0.00030 1.07784 0.91687 0.40799 0.35867 0.41369 1.07292 0.80839 0.73943 0.81698 0.88604 0.62814 0.48709 0.63701 -0.12043 0.04285 0.01346 0.03794 0.00044 0.00006 0.00063 0.00108 0.00079 1.10454 0.88326 0.21432 0.19365 0.25130 0.78123 0.46111 0.45737 0.46816 0.35276 0.19158 0.27758 0.06484 0.48032 0.16072 0.07248 0.17394 0.02269 0.01434 0.01681 0.00678 0.00898 1.09604 0.89482 0.23394 0.21656 0.28154 0.94369 0.51504 0.48943 0.59141 0.96568 0.33780 0.35249 0.31577 0.03960 -0.04984 -0.02584 -0.04224 0.01126 0.00964 0.00844 0.00399 0.00382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.410569 0.907842 -0.598316 0.215555 0.099684 -0.230779 0.252917 0.456919 0.249104 0.229635 0.234891 -0.030335 -0.296854 -0.227881 -0.658763 -0.193049 0.00000 alpha 36 37 38 39 40 41 42 43 44 45 O O O O O V V V V V -0.457236 -0.444026 -0.438831 -0.397976 -0.364170 -0.032379 0.016055 0.030939 0.044282 0.052758 2.233576 2.941019 2.932721 1.721291 1.824771 2.018935 1.718628 0.179064 1.316957 0.619493 5.970155723355D+02 7.1531 7.5792 -5.3520 11.7156 -81.3707 -89.8697 -74.0421 -19.4922 5.0666 14.2537 0.3902 -8.1089 7.7187 -19.4922 5.0666 14.2537 270.3123 380.7186 -169.2039 128.4635 171.2658 -73.6505 45.4161 123.7029 -80.3362 -11.4858 -1817.4209 -1694.8944 -879.1155 -729.3200 107.1005 -717.6792 435.3137 23.1730 409.3907 -696.5940 -393.7917 -420.7253 165.9799 60.0404 -141.5965 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQCNBF2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-598.9994409 RMSD=7.655e-09 Dipole=2.8142317,2.9818885,-2.1056249 Quadrupole=0.2900788,-6.0287626,5.7386838,-14.4919822,3.7669106,10.5972837 PG=C01 [X(C4H5B1F2N4)] 0 1.603138 0.03125 -0.041654 0 -0.31976 -1.312243 0.933082 0 -1.60516 -1.593647 0.512991 0 0.250595 -0.518363 -0.025293 0 -0.569222 -0.283164 -1.000781 0 -1.659946 -0.928554 -0.660781 0 -2.911415 -2.439521 1.064674 0 -2.469215 -0.90935 -1.271859 0 2.317139 -0.78961 -0.087108 0 1.689665 0.661667 -0.922209 0 1.757055 0.616052 0.863733 0 -3.31002 -1.968631 2.111099 0 -3.870485 -2.280705 0.006505 0 -2.528363 -3.793897 1.181677 0 0.384664 -1.699001 2.099367 0 0.986273 -1.988473 3.035722 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQCNBF2-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) 152.8774064 0 1 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6031,.0312,-.0416;-.3198,-1.3122,.9331;-1.6052,-1.5937,.513;.2506,-.5184,-.0253;-.5692,-.2832,-1.0008;-1.66,-.9285,-.6608;-2.9114,-2.4395,1.0647;-2.4692,-.9093,-1.2719;2.3171,-.7896,-.0871;1.6897,.6617,-.9222;1.7571,.616,.8637;-3.31,-1.9686,2.1111;-3.8705,-2.2807,.0065;-2.5284,-3.7939,1.1817;.3847,-1.699,2.0994;.9863,-1.9885,3.0357; NProcShared=4 Mem=14GB Chk=MeQCNBF2-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 MeQCNBF2-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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 1.46 1.0889 1.0864 1.0888 1.3813 1.369 1.4163 1.3502 1.6511 1.2958 1.3122 1.0142 1.2148 1.4369 1.4124 1.15 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 108.9128 107.5357 108.895 110.5719 110.2995 110.5525 107.0344 131.1202 121.8449 101.642 137.6443 120.7116 127.7421 120.6202 111.6356 103.9792 115.7088 124.4343 119.8555 110.4162 103.0242 107.7213 111.8704 112.9147 110.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 15 16 16 9 9 -1 -2 178.2167 estimate D2E/DX2|estimate D2E/DX2 179.061 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 9 9 10 10 11 11 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 12 13 14 12 13 14 6 6 3 8 63.5545 -115.8672 -176.5907 3.9875 -56.7693 123.809 -0.0561 -179.4973 179.6786 0.2373 -179.4192 0.0455 0.8162 -179.7192 0.0541 179.6291 179.6163 -0.8087 62.3123 -178.0791 -61.4051 -117.0512 2.5574 119.2314 179.496 -0.0121 -0.0282 -179.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 Berny optimization. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00245 0.00850 0.01621 0.02176 0.02522 0.02853 0.04627 0.05206 0.05444 0.07365 0.07713 0.07871 0.11307 0.12696 0.15997 0.16050 0.16069 0.16927 0.17578 0.20782 0.23681 0.23936 0.24285 0.24438 0.24861 0.25197 0.28691 0.34950 0.34971 0.35236 0.37077 0.39120 0.42570 0.43041 0.45268 0.45990 0.47196 0.53220 0.61314 0.65578 1.34588 -1.28175655e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75922 2.05797 2.05306 2.05739 2.61019 2.58696 2.67657 2.55178 3.12050 2.44869 2.47967 1.91675 2.29592 2.71537 2.66817 2.17319 1.90312 1.87713 1.89897 1.93021 1.92415 1.92922 1.86818 2.28840 2.12659 1.77384 2.40460 2.10464 2.22961 2.10503 1.94848 1.81464 2.01963 2.17097 2.09257 1.92584 1.79723 1.88232 1.95136 1.97134 1.92670 3.11107 3.12522 1.16332 -1.96542 -3.02615 0.12830 -0.93596 2.21849 -0.00004 -3.12521 3.13578 0.01061 -3.12958 0.00011 0.01713 -3.13636 -0.00003 3.13595 3.12873 -0.01846 1.09373 -3.10433 -1.06695 -2.02917 0.05595 2.09333 3.13053 -0.00012 0.00010 -3.13616 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00005 0.00009 0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00017 0.00016 0.00000 0.00003 -0.00002 0.00003 -0.00004 0.00004 0.00000 0.00012 0.00005 -0.00014 -0.00001 -0.00002 0.00001 0.00003 -0.00013 -0.00038 -0.00049 -0.00040 -0.00050 -0.00036 -0.00047 0.00007 -0.00031 -0.00003 -0.00041 -0.00017 -0.00007 -0.00007 0.00003 -0.00006 -0.00002 0.00023 0.00027 0.00035 0.00042 0.00039 -0.00008 -0.00001 -0.00004 0.00012 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00011 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00003 0.00002 -0.00005 -0.00005 0.00005 -0.00003 -0.00001 -0.00003 0.00008 0.00001 0.00012 0.00065 0.00078 0.00067 0.00080 0.00072 0.00085 0.00015 0.00010 -0.00006 -0.00011 -0.00014 -0.00026 0.00004 -0.00008 0.00000 -0.00028 0.00004 -0.00024 0.00029 0.00028 0.00038 0.00023 0.00022 0.00032 0.00014 0.00025 -0.00016 0.00011 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00008 0.00000 0.00005 -0.00001 0.00002 -0.00015 0.00012 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00006 -0.00002 0.00006 -0.00004 0.00002 -0.00020 0.00018 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00006 -0.00006 0.00007 0.00010 -0.00017 -0.00003 -0.00005 0.00009 0.00003 -0.00001 0.00027 0.00029 0.00027 0.00030 0.00035 0.00038 0.00022 -0.00021 -0.00009 -0.00052 -0.00031 -0.00033 -0.00003 -0.00005 -0.00006 -0.00030 0.00027 0.00003 0.00064 0.00070 0.00077 0.00015 0.00021 0.00029 0.00026 0.00028 -0.00013 0.00010 2.75920 2.05798 2.05306 2.05740 2.61021 2.58693 2.67657 2.55174 3.12042 2.44870 2.47972 1.91674 2.29594 2.71522 2.66829 2.17319 1.90314 1.87714 1.89897 1.93020 1.92407 1.92928 1.86816 2.28846 2.12655 1.77386 2.40440 2.10482 2.22960 2.10502 1.94851 1.81462 2.01962 2.17103 2.09252 1.92590 1.79733 1.88215 1.95134 1.97129 1.92679 3.11110 3.12521 1.16358 -1.96513 -3.02588 0.12859 -0.93561 2.21887 0.00018 -3.12542 3.13568 0.01009 -3.12988 -0.00022 0.01711 -3.13641 -0.00009 3.13565 3.12900 -0.01844 1.09437 -3.10363 -1.06618 -2.02901 0.05617 2.09362 3.13079 0.00015 -0.00003 -3.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.001035 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.615774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 1.4601 1.089 1.0864 1.0887 1.3813 1.369 1.4164 1.3503 1.6513 1.2958 1.3122 1.0143 1.2149 1.4369 1.4119 1.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 109.041 107.5514 108.8029 110.593 110.2455 110.5359 107.0389 131.1157 121.8445 101.6337 137.7734 120.587 127.7473 120.6094 111.6399 103.9712 115.7163 124.3874 119.8955 110.3424 102.974 107.8489 111.8047 112.9496 110.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 15 16 9 -1 178.2509 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 9 9 10 10 11 11 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 12 13 14 12 13 14 6 6 3 66.6532 -112.6101 -173.3858 7.351 -53.6266 127.1102 -0.0025 -179.0612 179.6669 0.6081 -179.3115 0.0063 0.9817 -179.7005 -0.002 179.6769 179.2632 -1.0579 62.6663 -177.865 -61.1319 -116.2627 3.206 119.9391 179.3661 -0.0072 0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6031,.0312,-.0417;-.3198,-1.3122,.9331;-1.6052,-1.5936,.513;.2506,-.5184,-.0253;-.5692,-.2832,-1.0008;-1.6599,-.9286,-.6608;-2.9114,-2.4395,1.0647;-2.4692,-.9093,-1.2719;2.3171,-.7896,-.0871;1.6897,.6617,-.9222;1.7571,.6161,.8637;-3.31,-1.9686,2.1111;-3.8705,-2.2807,.0065;-2.5284,-3.7939,1.1817;.3847,-1.699,2.0994;.9863,-1.9885,3.0357; 0.000000 2.540201 0.000000 3.638832 1.381274 0.000000 1.460039 1.368953 2.211292 0.000000 2.395397 2.204781 2.254338 1.295761 0.000000 3.457204 2.117478 1.350219 2.054816 1.312176 0.000000 5.264016 2.829266 1.651108 3.857095 3.794977 2.612736 0.000000 4.356856 3.105518 2.097747 3.017311 2.018803 1.014249 2.827782 0.000000 1.088887 2.875269 4.048583 2.085186 3.069587 4.020648 5.602373 4.932257 0.000000 1.086411 3.372864 4.242890 2.065878 2.449786 3.717128 5.893641 4.459443 1.788106 0.000000 1.088765 2.834835 4.038599 2.084871 3.113931 4.047943 5.583146 4.974833 1.787087 1.787795 0.000000 5.724770 3.280278 2.366666 4.398344 4.476223 3.389369 1.214755 3.643272 6.155252 6.412197 5.823380 0.000000 5.942054 3.795275 2.420800 4.482205 3.987873 2.675830 1.436927 2.340595 6.365439 6.358878 6.387116 2.200188 0.000000 5.761735 3.331416 2.478012 4.461895 4.574560 3.515536 1.412357 3.787341 5.840757 6.486150 6.157398 2.192352 2.339246 0.000000 3.010385 1.416339 2.546976 2.434350 3.539126 3.520289 3.533143 4.487019 3.056489 4.050395 2.961371 3.704528 4.777525 3.703575 0.000000 3.732298 2.565951 3.638074 3.474516 4.649839 4.667980 4.390950 5.626736 3.600076 4.814896 3.477814 4.394708 5.731462 4.364597 1.149995 0.000000 1.6628218 0.8490390 0.5869154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6035,.0308,-.0428;-.3189,-1.3125,.9335;-1.6031,-1.5975,.5124;.2513,-.5198,-.0259;-.5673,-.2891,-1.0036;-1.6571,-.9363,-.6637;-2.9133,-2.4369,1.0653;-2.466,-.9203,-1.2754;2.318,-.7849,-.1423;1.6722,.7048,-.8922;1.7744,.5701,.8874;-3.3194,-1.951,2.1021;-3.8644,-2.2898,-.0017;-2.5338,-3.7899,1.2029;.3843,-1.6941,2.1023;.9843,-1.9797,3.0409; 0.000000 2.540330 0.000000 3.638959 1.381252 0.000000 1.460114 1.368959 2.211344 0.000000 2.395363 2.204869 2.254542 1.295793 0.000000 3.457146 2.117433 1.350344 2.054734 1.312182 0.000000 5.264856 2.830646 1.651297 3.857519 3.794297 2.611414 0.000000 4.357142 3.105374 2.097462 3.017484 2.019248 1.014298 2.824670 0.000000 1.089032 2.896391 4.057626 2.086972 3.051703 4.012003 5.617281 4.918278 0.000000 1.086431 3.371514 4.242777 2.066158 2.452696 3.718764 5.893094 4.462367 1.788469 0.000000 1.088724 2.815721 4.030765 2.083745 3.130152 4.055886 5.572116 4.988023 1.786586 1.787599 0.000000 5.723900 3.282735 2.365953 4.396187 4.470008 3.382715 1.214947 3.632873 6.178814 6.398050 5.811940 0.000000 5.940081 3.794792 2.420107 4.480197 3.984609 2.672570 1.436914 2.335192 6.364494 6.357225 6.384814 2.199486 0.000000 5.767753 3.334065 2.479840 4.467715 4.581621 3.520861 1.411935 3.792270 5.863418 6.502470 6.137598 2.192583 2.339259 0.000000 3.010576 1.416377 2.546947 2.434385 3.539236 3.520287 3.535687 4.486854 3.099104 4.047290 2.921514 3.712575 4.778388 3.703573 0.000000 3.732961 2.566009 3.637870 3.474789 4.650096 4.667951 4.393543 5.626479 3.652257 4.811324 3.429801 4.405022 5.732663 4.362539 1.150002 0.000000 1.6625923 0.8492374 0.5863868 -14.48084 -10.41511 -10.37883 -10.37223 -10.37145 -6.88314 -1.31856 -1.25270 -1.22539 -1.12318 -1.05990 -1.00453 -0.92423 -0.84302 -0.79197 -0.75544 -0.67270 -0.64823 -0.63891 -0.62201 -0.57494 -0.56186 -0.54208 -0.53606 -0.52653 -0.50886 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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 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 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0.19349 0.25158 0.78126 0.46109 0.45730 0.46825 0.35267 0.19177 0.27881 0.06337 0.48058 0.16139 0.07353 0.17356 0.02269 0.01439 0.01688 0.00671 0.00893 1.09604 0.89482 0.23384 0.21632 0.28189 0.94369 0.51491 0.48903 0.59196 0.96567 0.33795 0.35242 0.31563 0.04001 -0.04998 -0.02552 -0.04258 0.01128 0.00966 0.00846 0.00395 0.00379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.409425 0.914199 -0.604637 0.216617 0.098823 -0.229533 0.254534 0.456372 0.253524 0.229339 0.229334 -0.030235 -0.296980 -0.228462 -0.660223 -0.193245 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 36 37 38 39 40 41 42 43 44 45 O O O O O V V V V V -0.457254 -0.444155 -0.438874 -0.398007 -0.364093 -0.032382 0.016031 0.030981 0.044333 0.052817 2.201514 2.942627 2.930666 1.720938 1.823446 2.018578 1.715537 0.179486 1.319598 0.616085 5.970152016293D+02 7.1615 7.5543 -5.3734 11.7144 -81.3645 -89.7688 -74.1427 -19.5032 5.1041 14.3082 0.3941 -8.0101 7.6160 -19.5032 5.1041 14.3082 270.1492 380.4367 -169.5466 128.5495 171.2897 -73.7532 45.5278 123.8641 -80.7447 -11.6810 -1815.3856 -1691.9275 -883.3980 -730.1932 107.3058 -718.8238 436.2215 24.0050 409.9332 -696.8091 -394.6436 -421.6276 166.5121 60.9928 -142.5502 0 -598.9994487 9.785E-9 1.743E-5 0.2930384,-5.9553216,5.6622831,-14.5001177,3.7947462,10.637816 C01 [X(C4H5B1F2N4)] 2.8175365 2.9720952 -2.1140453 -0.000016592 0.000019251 -0.000006590 0.000003315 -0.000024474 0.000000886 -0.000014118 0.000013406 -0.000015122 0.000005892 0.000012314 0.000009451 0.000023155 -0.000018989 -0.000013131 -0.000039227 -0.000011746 0.000018656 -0.000023645 0.000014398 -0.000050624 0.000006451 -0.000021694 -0.000009339 0.000002383 0.000007666 0.000004988 -0.000005715 -0.000001577 -0.000008971 -0.000001634 0.000006610 -0.000002816 -0.000002633 0.000001812 0.000006563 0.000028678 -0.000016454 0.000039462 0.000023104 -0.000020493 0.000020645 0.000012161 0.000017226 -0.000002357 -0.000001573 0.000022743 0.000008299 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6035,.0308,-.0428;-.3189,-1.3125,.9335;-1.6031,-1.5975,.5124;.2513,-.5198,-.0259;-.5673,-.2891,-1.0036;-1.6571,-.9363,-.6637;-2.9133,-2.4369,1.0653;-2.466,-.9203,-1.2754;2.318,-.7849,-.1423;1.6722,.7048,-.8922;1.7744,.5701,.8874;-3.3194,-1.951,2.1021;-3.8644,-2.2898,-.0017;-2.5338,-3.7899,1.2029;.3843,-1.6941,2.1023;.9843,-1.9797,3.0409; Gaussian 16 GINC-IRENE3526 ZOUBRITL MeQCNBF2-H2 ES64L-G16RevC.01 5-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=300 152.8774064 0 1 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.5939,.0338,-.0471;-.3049,-1.4291,.7753;-1.6538,-1.506,.4987;.2135,-.4299,.0125;-.7036,.1346,-.7284;-1.7938,-.5233,-.4181;-2.9199,-2.4312,1.0111;-2.6606,-.2654,-.8731;2.2341,-.7909,-.3567;1.6346,.8404,-.7739;1.8926,.3922,.9369;-3.9127,-2.0875,.38;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042;.5638,-2.2579,1.7397;1.2181,-2.8822,2.4662; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQCNBF2-H2.log nprocshared=64 mem=30GB chk=MeQCNBF2-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 MeQCNBF2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 1.4575 1.0889 1.0865 1.089 1.3792 1.3597 1.54 1.3512 1.6497 1.3072 1.3106 1.0124 1.2256 1.4192 1.4197 1.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 109.118 107.3972 109.1143 110.4956 110.1803 110.4717 107.5378 130.3369 122.1253 101.3535 136.0218 122.6242 128.1579 120.2565 111.5855 103.449 116.0741 125.3754 118.5504 107.7261 107.5405 107.3827 111.9814 111.8715 110.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 15 16 16 9 9 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 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 9 9 10 10 11 11 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 12 13 14 12 13 14 6 6 3 8 59.6608 -120.4264 179.4591 -0.628 -60.7734 119.1395 0.0068 -179.7273 -179.9643 0.3016 179.9129 -0.0062 -0.1131 179.9678 -0.0059 179.9064 179.7749 -0.3128 -177.6628 -56.7885 61.6818 2.6467 123.521 -118.0086 -179.9238 0.0025 0.0023 -179.9163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00438 0.00862 0.01675 0.02131 0.02286 0.04202 0.05543 0.06788 0.07200 0.07416 0.07760 0.07938 0.10857 0.11963 0.15066 0.15618 0.16001 0.16108 0.16374 0.18438 0.19897 0.21873 0.22248 0.23868 0.25449 0.29275 0.32590 0.34942 0.34974 0.35217 0.36274 0.37913 0.39912 0.40377 0.45653 0.48891 0.50214 0.54521 0.64535 0.66090 1.30402 -5.24550652e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75907 2.05770 2.05302 2.05747 2.61023 2.58695 2.67649 2.55154 3.12014 2.44863 2.47965 1.91665 2.29555 2.71540 2.66897 2.17317 1.90089 1.87685 1.90058 1.92984 1.92509 1.92950 1.86810 2.28848 2.12659 1.77399 2.40235 2.10681 2.22952 2.10522 1.94841 1.81478 2.01950 2.17179 2.09187 1.92713 1.79811 1.88009 1.95251 1.97073 1.92625 3.11047 3.12520 1.10924 -2.02226 -3.08209 0.06960 -0.99081 2.16087 -0.00098 -3.13282 3.13598 0.00414 -3.13145 0.00079 0.01425 -3.13669 0.00095 3.13512 3.13490 -0.01412 1.08755 -3.10807 -1.07172 -2.04293 0.04464 2.08098 3.13280 -0.00021 -0.00049 -3.13503 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00011 0.00010 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00003 0.00006 -0.00009 0.00000 0.00002 -0.00004 -0.00029 -0.00018 -0.00029 -0.00019 -0.00029 -0.00018 0.00000 -0.00011 -0.00009 -0.00020 0.00007 -0.00003 0.00015 0.00005 0.00002 0.00004 0.00011 0.00012 0.00027 0.00037 0.00038 0.00014 0.00024 0.00025 -0.00005 0.00004 -0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00021 -0.00030 -0.00021 -0.00030 -0.00020 -0.00029 0.00000 0.00018 0.00010 0.00029 -0.00005 0.00003 -0.00014 -0.00006 -0.00003 -0.00001 -0.00018 -0.00015 -0.00017 -0.00020 -0.00016 0.00004 0.00001 0.00005 0.00003 -0.00005 0.00005 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00006 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00000 -0.00006 0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00009 0.00004 0.00001 -0.00007 -0.00050 -0.00048 -0.00051 -0.00049 -0.00049 -0.00047 0.00000 0.00008 0.00002 0.00009 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00007 -0.00003 0.00009 0.00017 0.00022 0.00018 0.00025 0.00030 -0.00003 -0.00001 0.00001 -0.00002 2.75909 2.05770 2.05302 2.05747 2.61026 2.58692 2.67652 2.55154 3.12017 2.44865 2.47967 1.91665 2.29554 2.71534 2.66905 2.17318 1.90088 1.87685 1.90058 1.92984 1.92509 1.92952 1.86811 2.28843 2.12663 1.77399 2.40228 2.10688 2.22952 2.10523 1.94840 1.81479 2.01949 2.17182 2.09186 1.92713 1.79814 1.88007 1.95256 1.97064 1.92629 3.11048 3.12514 1.10874 -2.02274 -3.08260 0.06911 -0.99130 2.16040 -0.00098 -3.13274 3.13600 0.00423 -3.13143 0.00080 0.01426 -3.13670 0.00094 3.13515 3.13483 -0.01415 1.08765 -3.10790 -1.07150 -2.04275 0.04489 2.08128 3.13277 -0.00022 -0.00048 -3.13505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000810 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.797093e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 1.46 1.0889 1.0864 1.0888 1.3813 1.369 1.4163 1.3502 1.6511 1.2958 1.3122 1.0142 1.2148 1.4369 1.4124 1.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 108.9128 107.5357 108.895 110.572 110.2996 110.5524 107.0344 131.1202 121.8449 101.642 137.6443 120.7116 127.7421 120.6202 111.6355 103.9793 115.7088 124.4343 119.8555 110.4163 103.0242 107.7213 111.8704 112.9147 110.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 15 16 9 -1 178.2166 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 9 9 10 10 11 11 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 12 13 14 12 13 14 6 6 3 63.5545 -115.8671 -176.5908 3.9876 -56.7694 123.809 -0.0561 -179.4973 179.6785 0.2373 -179.4191 0.0454 0.8162 -179.7192 0.0542 179.6291 179.6163 -0.8088 62.3123 -178.0791 -61.4051 -117.0511 2.5574 119.2314 179.496 -0.012 -0.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.8774064 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1.10435 0.88488 0.17444 0.22588 0.23868 0.74243 0.44305 0.54090 0.56329 0.51164 0.13448 0.31318 0.34913 0.12947 -0.02131 0.01116 0.00920 0.01223 0.00388 0.01019 0.01235 0.01690 1.10426 0.88484 0.23236 0.20540 0.20809 0.74703 0.53344 0.51280 0.49926 0.42059 0.13187 0.26490 0.11544 -0.93565 -0.04385 -0.07732 0.19771 0.01857 0.02763 0.01642 0.01471 0.01387 1.10476 0.88434 0.24217 0.18152 0.18808 0.79490 0.55242 0.44790 0.45167 0.57668 0.15562 0.23710 0.13004 0.42011 0.06932 0.05363 0.03213 0.02095 0.01265 0.01616 0.01503 0.01092 1.09541 0.89592 0.26209 0.27065 0.25407 0.87410 0.60359 0.61900 0.58649 0.62138 0.33503 0.43956 0.31823 -0.21652 -0.01982 -0.06563 -0.14508 0.01308 0.01516 0.00868 0.00936 0.00954 1.09591 0.89539 0.21182 0.24970 0.27400 0.93567 0.50974 0.57288 0.61736 0.81298 0.13779 0.33983 0.27103 -0.22222 0.06338 0.03606 0.03786 0.01239 0.01692 0.00888 0.00833 0.01443 1.09534 0.89589 0.25543 0.26891 0.27204 0.86891 0.59493 0.61894 0.62074 0.60951 0.30711 0.41641 0.35366 -0.15867 0.15156 0.01320 -0.00017 0.00880 0.01412 0.00536 0.00966 0.00840 1.13240 0.85519 0.13854 0.14220 0.17124 0.61032 0.33299 0.31457 0.37580 0.13808 0.06145 0.09112 0.12111 -0.01057 -0.00699 0.01198 0.01285 0.04756 0.04579 0.05255 0.04923 0.05989 0.25899 0.36882 -0.10682 -0.01625 0.01845 0.00775 0.01216 0.26865 0.46527 0.00806 -0.01323 0.00778 0.00926 0.00511 0.26833 0.46664 0.01033 0.00291 0.00314 0.00809 0.01107 0.26868 0.46608 0.01690 -0.00873 0.00340 0.00768 0.01115 0.26572 0.55742 0.22862 -0.03321 0.00206 0.00229 0.00756 1.07784 0.91686 0.38932 0.40975 0.38148 1.07099 0.78057 0.80967 0.77042 0.89447 0.58052 0.64270 0.55921 -0.10156 0.04354 0.05038 0.01801 0.00056 0.00115 0.00027 0.00043 0.00030 1.07784 0.91687 0.40798 0.35869 0.41369 1.07291 0.80839 0.73946 0.81697 0.88605 0.62815 0.48713 0.63701 -0.12036 0.04288 0.01345 0.03798 0.00044 0.00006 0.00063 0.00108 0.00079 1.10454 0.88326 0.21433 0.19364 0.25130 0.78125 0.46112 0.45734 0.46816 0.35276 0.19140 0.27757 0.06506 0.48050 0.16077 0.07247 0.17382 0.02269 0.01434 0.01681 0.00678 0.00898 1.09604 0.89482 0.23394 0.21658 0.28154 0.94368 0.51504 0.48945 0.59141 0.96570 0.33775 0.35254 0.31582 0.03968 -0.04981 -0.02582 -0.04220 0.01126 0.00963 0.00844 0.00399 0.00382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.410388 0.907620 -0.598098 0.215700 0.099843 -0.230074 0.252697 0.456890 0.249095 0.229493 0.234848 -0.030472 -0.296868 -0.228080 -0.658908 -0.193295 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 36 37 38 39 40 41 42 43 44 45 O O O O O V V V V V -0.457071 -0.443971 -0.438763 -0.397790 -0.364089 -0.032159 0.016239 0.031130 0.044455 0.052907 2.211444 2.942628 2.929924 1.721014 1.824328 2.018853 1.718612 0.178816 1.314643 0.621668 5.970156542480D+02 7.1565 7.5839 -5.3564 11.7227 -81.3814 -89.8864 -74.0527 -19.5040 5.0740 14.2662 0.3921 -8.1129 7.7208 -19.5040 5.0740 14.2662 270.3572 380.7808 -169.2458 128.5025 171.3064 -73.6769 45.4298 123.7358 -80.3733 -11.5049 -1817.6170 -1695.1287 -879.2560 -729.4747 107.1969 -717.8225 435.4313 23.2030 409.4975 -696.7371 -393.8552 -420.8202 166.0568 60.0989 -141.6331 0 -598.999534 7.161E-9 8.595E-6 0.291514,-6.0317506,5.7402366,-14.500749,3.7724248,10.6065815 C01 [X(C4H5B1F2N4)] 2.8155676 2.9837481 -2.1073515 0.000005138 0.000003332 -0.000007152 0.000010250 0.000023280 -0.000023296 -0.000005225 -0.000004752 0.000001327 0.000001700 -0.000006593 0.000010666 -0.000004932 0.000003002 -0.000006738 -0.000007284 -0.000012076 -0.000003650 -0.000015628 0.000016008 -0.000000953 -0.000000042 -0.000005995 -0.000001678 0.000000612 -0.000001098 0.000000630 -0.000000034 -0.000007472 -0.000007467 -0.000001442 0.000004325 -0.000006675 0.000004124 -0.000000728 0.000002361 0.000002169 -0.000001133 0.000005716 0.000005294 -0.000012993 0.000017013 0.000001938 -0.000008856 0.000015799 0.000003362 0.000011750 0.000004096 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6031,.0312,-.0417;-.3198,-1.3122,.9331;-1.6052,-1.5936,.513;.2506,-.5184,-.0253;-.5692,-.2832,-1.0008;-1.6599,-.9286,-.6608;-2.9114,-2.4395,1.0647;-2.4692,-.9093,-1.2719;2.3171,-.7896,-.0871;1.6897,.6617,-.9222;1.7571,.6161,.8637;-3.31,-1.9686,2.1111;-3.8705,-2.2807,.0065;-2.5284,-3.7939,1.1817;.3847,-1.699,2.0994;.9863,-1.9885,3.0357; Gaussian 16 GINC-IRENE3526 ZOUBRITL MeQCNBF2-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 0 152.8774064 AuxInfo=1/0/N:1,15,2,3,7,13,14,16,6,5,4/E:(6,7)/CRV:2.2,3.3,4.3,5.4,8.1,10.2/rA:16nCC3C3NN2NB4HHHHHFFC2N1/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s7;s7;s2;s15;/rC:1.6031,.0312,-.0417;-.3198,-1.3122,.9331;-1.6052,-1.5936,.513;.2506,-.5184,-.0253;-.5692,-.2832,-1.0008;-1.6599,-.9286,-.6608;-2.9114,-2.4395,1.0647;-2.4692,-.9093,-1.2719;2.3171,-.7896,-.0871;1.6897,.6617,-.9222;1.7571,.6161,.8637;-3.31,-1.9686,2.1111;-3.8705,-2.2807,.0065;-2.5284,-3.7939,1.1817;.3847,-1.699,2.0994;.9863,-1.9885,3.0357; MeQCNBF2-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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 15 4 9 10 11 3 4 15 6 7 5 6 8 12 13 14 16 1.46 1.0889 1.0864 1.0888 1.3813 1.369 1.4163 1.3502 1.6511 1.2958 1.3122 1.0142 1.2148 1.4369 1.4124 1.15 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 9 9 10 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 9 10 11 10 11 11 4 15 15 6 7 7 2 5 5 6 5 8 8 12 13 14 13 14 14 108.9128 107.5357 108.895 110.572 110.2996 110.5524 107.0344 131.1202 121.8449 101.642 137.6443 120.7116 127.7421 120.6202 111.6355 103.9793 115.7088 124.4343 119.8555 110.4163 103.0242 107.7213 111.8704 112.9147 110.3659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 15 16 16 9 9 -1 -2 178.2166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0609 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 9 9 10 10 11 11 4 4 15 15 3 3 15 15 2 2 7 7 2 2 2 6 6 6 1 2 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 6 6 2 5 2 5 2 5 6 7 6 7 1 5 1 5 5 8 5 8 12 13 14 12 13 14 6 6 3 8 63.5545 -115.8671 -176.5908 3.9876 -56.7694 123.809 -0.0561 -179.4973 179.6785 0.2373 -179.4191 0.0454 0.8162 -179.7192 0.0542 179.6291 179.6163 -0.8088 62.3123 -178.0791 -61.4051 -117.0511 2.5574 119.2314 179.496 -0.012 -0.0282 -179.624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00203 0.00644 0.01107 0.01680 0.01989 0.04617 0.05339 0.05494 0.05926 0.05967 0.06720 0.07686 0.08381 0.09853 0.11157 0.12062 0.13564 0.14075 0.14317 0.15732 0.15942 0.18352 0.20337 0.21380 0.24493 0.25485 0.27046 0.30422 0.33075 0.34010 0.35047 0.35607 0.36057 0.37172 0.40377 0.43999 0.46599 0.48860 0.50546 0.60404 1.28232 Angle between quadratic step and forces= 80.07 degrees. 1 2 3 0.00168231 0.00000311 0.00000000 0.00000302 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75907 2.05770 2.05302 2.05747 2.61023 2.58695 2.67649 2.55154 3.12014 2.44863 2.47965 1.91665 2.29555 2.71540 2.66897 2.17317 1.90089 1.87685 1.90058 1.92984 1.92509 1.92950 1.86810 2.28848 2.12659 1.77399 2.40235 2.10681 2.22952 2.10522 1.94841 1.81478 2.01950 2.17179 2.09187 1.92713 1.79811 1.88009 1.95251 1.97073 1.92625 3.11047 3.12520 1.10924 -2.02226 -3.08209 0.06960 -0.99081 2.16087 -0.00098 -3.13282 3.13598 0.00414 -3.13145 0.00079 0.01425 -3.13669 0.00095 3.13512 3.13490 -0.01412 1.08755 -3.10807 -1.07172 -2.04293 0.04464 2.08098 3.13280 -0.00021 -0.00049 -3.13503 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00005 0.00001 0.00004 0.00002 0.00002 -0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00008 0.00000 0.00005 -0.00003 -0.00002 0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00003 -0.00008 0.00005 -0.00007 -0.00004 -0.00415 -0.00461 -0.00422 -0.00469 -0.00411 -0.00458 -0.00001 0.00016 0.00009 0.00026 -0.00039 0.00004 -0.00048 -0.00005 -0.00002 -0.00008 -0.00015 -0.00021 0.00021 0.00022 0.00030 0.00040 0.00042 0.00050 0.00035 -0.00005 0.00004 0.00010 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00005 0.00001 0.00004 0.00002 0.00002 -0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00008 0.00000 0.00005 -0.00003 -0.00002 0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00003 -0.00008 0.00005 -0.00007 -0.00004 -0.00415 -0.00461 -0.00422 -0.00469 -0.00411 -0.00458 -0.00001 0.00016 0.00009 0.00026 -0.00039 0.00004 -0.00048 -0.00005 -0.00002 -0.00008 -0.00015 -0.00021 0.00021 0.00022 0.00030 0.00040 0.00042 0.00050 0.00035 -0.00005 0.00004 0.00010 2.75908 2.05768 2.05301 2.05748 2.61026 2.58691 2.67654 2.55155 3.12018 2.44865 2.47967 1.91665 2.29554 2.71536 2.66902 2.17318 1.90081 1.87686 1.90063 1.92982 1.92507 1.92957 1.86812 2.28846 2.12660 1.77397 2.40237 2.10680 2.22950 2.10524 1.94841 1.81478 2.01950 2.17181 2.09185 1.92708 1.79812 1.88013 1.95254 1.97066 1.92630 3.11040 3.12516 1.10509 -2.02687 -3.08631 0.06491 -0.99493 2.15630 -0.00099 -3.13266 3.13607 0.00440 -3.13184 0.00083 0.01377 -3.13674 0.00093 3.13504 3.13475 -0.01433 1.08776 -3.10785 -1.07142 -2.04253 0.04505 2.08148 3.13314 -0.00026 -0.00045 -3.13493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.008033 0.001682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.696679e-08 0.000000 2.540201 0.000000 3.638832 1.381274 0.000000 1.460039 1.368954 2.211292 0.000000 2.395398 2.204781 2.254337 1.295760 0.000000 3.457204 2.117478 1.350219 2.054816 1.312176 0.000000 5.264015 2.829266 1.651108 3.857095 3.794976 2.612736 0.000000 4.356856 3.105518 2.097747 3.017311 2.018803 1.014249 2.827782 0.000000 1.088886 2.875268 4.048582 2.085185 3.069587 4.020648 5.602372 4.932256 0.000000 1.086412 3.372865 4.242890 2.065878 2.449786 3.717128 5.893641 4.459443 1.788106 0.000000 1.088765 2.834836 4.038598 2.084870 3.113931 4.047943 5.583145 4.974833 1.787087 1.787795 0.000000 5.724770 3.280278 2.366667 4.398344 4.476222 3.389369 1.214755 3.643273 6.155251 6.412198 5.823380 0.000000 5.942054 3.795275 2.420801 4.482205 3.987873 2.675830 1.436927 2.340595 6.365439 6.358878 6.387116 2.200189 0.000000 5.761734 3.331415 2.478012 4.461895 4.574560 3.515535 1.412357 3.787341 5.840756 6.486150 6.157397 2.192353 2.339246 0.000000 3.010385 1.416339 2.546976 2.434350 3.539125 3.520289 3.533142 4.487019 3.056489 4.050396 2.961372 3.704528 4.777525 3.703574 0.000000 3.732297 2.565951 3.638074 3.474515 4.649838 4.667980 4.390950 5.626736 3.600075 4.814896 3.477814 4.394708 5.731462 4.364597 1.149994 0.000000 1.6628221 0.8490390 0.5869155 1 -598.999534023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1564827873. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.86D-14 1.96D-09 XBig12= 3.96D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.86D-14 1.96D-09 XBig12= 6.06D+00 3.98D-01. 48 vectors produced by pass 2 Test12= 1.86D-14 1.96D-09 XBig12= 3.16D-01 7.54D-02. 48 vectors produced by pass 3 Test12= 1.86D-14 1.96D-09 XBig12= 4.27D-03 9.88D-03. 48 vectors produced by pass 4 Test12= 1.86D-14 1.96D-09 XBig12= 4.25D-05 1.24D-03. 48 vectors produced by pass 5 Test12= 1.86D-14 1.96D-09 XBig12= 2.86D-07 9.62D-05. 48 vectors produced by pass 6 Test12= 1.86D-14 1.96D-09 XBig12= 1.97D-09 5.97D-06. 23 vectors produced by pass 7 Test12= 1.86D-14 1.96D-09 XBig12= 1.25D-11 3.05D-07. 3 vectors produced by pass 8 Test12= 1.86D-14 1.96D-09 XBig12= 7.46D-14 3.27D-08. 2 vectors produced by pass 9 Test12= 1.86D-14 1.96D-09 XBig12= 5.75D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 51 vectors. Isotropic polarizability for W= 0.000000 94.83 Bohr**3. 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-0.00729 -0.18683 -0.12536 0.04547 0.03187 0.06219 0.14861 -0.03610 -0.12233 0.11479 0.00094 -0.12715 -0.08326 0.05621 0.00961 0.02422 0.08586 -0.01958 -0.07031 0.06935 0.00430 0.08798 0.04142 -0.00953 0.01861 0.02329 -0.00909 -0.00438 -0.00940 0.00359 -0.06596 0.02610 -0.08116 -0.04518 -0.00443 -0.00864 -0.05187 0.00824 0.06489 -0.07342 -0.00095 -0.26527 -0.16059 0.03554 0.02624 0.05108 0.12027 -0.03009 -0.15663 0.15748 0.00292 -0.17522 -0.13380 0.04588 0.00400 0.01377 0.07161 -0.01563 -0.08522 0.09631 0.01344 0.11369 0.09686 -0.02179 0.04335 0.02989 -0.01470 -0.02325 -0.03433 -0.06671 0.26007 0.22643 -0.19294 0.01080 -0.01277 -0.00353 0.00339 0.00457 0.03463 -0.01117 -0.08149 -0.15631 -0.15533 -0.00223 -0.00278 0.00893 -0.00190 -0.01155 -0.04724 0.08737 0.12250 -0.07265 -0.00463 0.00037 -0.02006 -0.00370 0.00571 0.00778 -0.02390 0.08071 -0.25179 0.02673 -0.11949 -0.00757 -0.00152 -0.00327 -0.00896 0.00157 -0.00143 0.00321 -0.00132 0.00463 0.00253 0.00206 0.00000 -0.00057 0.00059 0.00002 0.00007 0.00001 -0.00041 -0.00520 -0.00243 -0.00220 -0.00202 -0.00398 -0.00729 0.00143 -0.00123 0.00252 0.00145 -0.00476 -0.00298 0.00179 -0.00044 -0.00113 -0.00050 0.00015 0.00002 0.00020 0.00056 -0.00580 -0.00309 -0.00375 -0.00159 -0.00302 -0.00679 0.00125 -0.00112 0.00228 0.00071 -0.00088 -0.00077 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 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 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 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|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 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 1.10435 0.88488 0.17444 0.22588 0.23868 0.74243 0.44305 0.54090 0.56329 0.51164 0.13448 0.31318 0.34913 0.12947 -0.02131 0.01116 0.00920 0.01223 0.00388 0.01019 0.01235 0.01690 1.10426 0.88484 0.23236 0.20540 0.20809 0.74703 0.53344 0.51280 0.49926 0.42059 0.13187 0.26490 0.11544 -0.93565 -0.04385 -0.07732 0.19771 0.01857 0.02763 0.01642 0.01471 0.01387 1.10476 0.88434 0.24217 0.18152 0.18808 0.79490 0.55242 0.44790 0.45167 0.57668 0.15562 0.23710 0.13004 0.42011 0.06932 0.05363 0.03213 0.02095 0.01265 0.01616 0.01503 0.01092 1.09541 0.89592 0.26209 0.27065 0.25407 0.87410 0.60359 0.61900 0.58649 0.62138 0.33503 0.43956 0.31823 -0.21652 -0.01982 -0.06563 -0.14508 0.01308 0.01516 0.00868 0.00936 0.00954 1.09591 0.89539 0.21182 0.24970 0.27400 0.93567 0.50974 0.57288 0.61736 0.81298 0.13779 0.33983 0.27103 -0.22222 0.06338 0.03606 0.03786 0.01239 0.01692 0.00888 0.00833 0.01443 1.09534 0.89589 0.25543 0.26891 0.27204 0.86891 0.59493 0.61894 0.62074 0.60951 0.30711 0.41641 0.35366 -0.15867 0.15156 0.01320 -0.00017 0.00880 0.01412 0.00536 0.00966 0.00840 1.13240 0.85519 0.13854 0.14220 0.17124 0.61032 0.33299 0.31457 0.37580 0.13808 0.06145 0.09112 0.12111 -0.01057 -0.00699 0.01198 0.01285 0.04756 0.04579 0.05255 0.04923 0.05989 0.25899 0.36882 -0.10682 -0.01625 0.01845 0.00775 0.01216 0.26865 0.46527 0.00806 -0.01323 0.00778 0.00926 0.00511 0.26833 0.46664 0.01033 0.00291 0.00314 0.00809 0.01107 0.26868 0.46608 0.01690 -0.00873 0.00340 0.00768 0.01115 0.26572 0.55742 0.22862 -0.03321 0.00206 0.00229 0.00756 1.07784 0.91686 0.38932 0.40975 0.38148 1.07099 0.78057 0.80967 0.77042 0.89447 0.58052 0.64270 0.55921 -0.10156 0.04354 0.05038 0.01801 0.00056 0.00115 0.00027 0.00043 0.00030 1.07784 0.91687 0.40798 0.35869 0.41369 1.07291 0.80839 0.73946 0.81697 0.88605 0.62815 0.48713 0.63701 -0.12036 0.04288 0.01345 0.03798 0.00044 0.00006 0.00063 0.00108 0.00079 1.10454 0.88326 0.21433 0.19364 0.25130 0.78125 0.46112 0.45735 0.46816 0.35276 0.19140 0.27757 0.06506 0.48050 0.16077 0.07247 0.17382 0.02269 0.01434 0.01681 0.00678 0.00898 1.09604 0.89482 0.23394 0.21658 0.28154 0.94367 0.51504 0.48945 0.59141 0.96570 0.33775 0.35254 0.31582 0.03968 -0.04981 -0.02582 -0.04220 0.01126 0.00963 0.00844 0.00399 0.00382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C N N N B H H H H H F F C N -0.410388 0.907620 -0.598098 0.215700 0.099842 -0.230074 0.252697 0.456890 0.249095 0.229493 0.234848 -0.030472 -0.296868 -0.228080 -0.658908 -0.193295 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 16 C C C N N N B F F C N 0.303047 0.907620 -0.598098 0.215700 0.099842 0.226816 0.222225 -0.296868 -0.228080 -0.658908 -0.193295 -0.00000 104.773 8.599 75.109 14.544 -18.669 104.607 97.526 3.203 74.972 18.439 -18.900 107.964 -14.1763 -11.5909 -0.0014 -0.0008 -0.0006 11.9252 40.9018 80.9709 93.1983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3486 80.6662 93.0062 99.3835 149.8928 167.3582 240.4906 294.3262 347.7702 400.9593 468.4492 502.5404 564.5255 608.0945 650.0459 696.3071 759.6396 777.6567 817.2217 903.8939 963.2364 1058.9107 1095.0190 1112.3357 1122.4821 1157.8639 1222.9995 1255.0780 1319.5015 1426.8953 1441.6289 1475.2406 1483.3416 1504.6447 1516.2851 1611.8085 2404.3039 2460.9158 3091.5647 3184.1169 3212.0276 3617.9227 10.9019 3.6272 1.3113 4.5889 6.1622 8.1099 5.4823 6.3290 5.8549 6.0437 10.4532 7.8909 7.2529 6.2100 6.1310 10.1723 6.6358 5.1107 1.2023 5.3576 3.7735 2.5155 1.7311 1.7272 1.6183 1.3378 1.8141 7.6170 8.4676 2.9647 2.1315 1.6628 1.0455 2.3871 1.7945 5.8230 12.6511 1.0814 1.0319 1.1077 1.1072 1.0847 0.0105 0.0139 0.0067 0.0267 0.0816 0.1338 0.1868 0.3230 0.4172 0.5725 1.3515 1.1741 1.3618 1.3530 1.5264 2.9058 2.2561 1.8210 0.4731 2.5790 2.0628 1.6619 1.2229 1.2591 1.2013 1.0567 1.5987 7.0693 8.6863 3.5564 2.6100 2.1321 1.3553 3.1841 2.4309 8.9130 43.0883 3.8584 5.8108 6.6167 6.7305 8.3653 1.0441 2.0278 1.1652 6.7033 0.7263 4.3824 6.4605 9.6532 9.4480 8.2084 0.2953 4.4567 3.9570 7.8792 12.6826 0.9358 12.2624 46.5556 97.7629 153.6128 137.8370 42.1840 68.6415 187.5092 207.7664 0.1480 87.8298 7.3240 10.0434 46.6783 16.5031 29.7757 23.2941 2.3094 3.6198 3.2226 21.7577 281.9975 2.2649 0.1451 0.3093 258.6696 0.00 0.02 0.04 -0.02 -0.01 -0.04 -0.03 0.06 -0.05 -0.01 0.05 0.01 -0.02 0.15 0.04 -0.03 0.15 0.00 -0.06 0.10 -0.05 -0.03 0.19 -0.00 -0.02 0.00 -0.02 0.01 0.07 0.08 0.02 -0.04 0.08 -0.29 0.41 -0.27 0.12 -0.28 -0.27 0.02 0.18 0.46 -0.01 -0.15 -0.10 0.01 -0.27 -0.14 0.07 -0.16 -0.08 -0.04 0.04 -0.01 -0.05 0.10 -0.01 0.00 0.00 -0.02 0.01 0.04 -0.02 -0.02 0.10 -0.01 0.04 0.00 0.02 -0.01 0.14 -0.02 -0.04 -0.24 -0.53 -0.02 0.16 0.14 0.32 -0.52 0.11 0.05 -0.09 0.06 -0.03 -0.08 0.09 0.22 0.04 -0.04 -0.10 0.01 0.01 -0.20 -0.04 0.06 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 0.01 0.03 -0.02 0.02 -0.01 0.59 0.19 -0.44 -0.29 -0.21 0.46 -0.24 0.03 -0.02 0.03 -0.02 -0.02 0.05 0.07 0.02 -0.01 -0.03 -0.02 -0.01 -0.06 -0.06 -0.00 -0.04 0.23 0.09 0.04 -0.02 -0.09 0.08 -0.09 -0.14 0.03 0.04 -0.03 0.07 -0.01 -0.08 0.09 -0.09 -0.15 0.08 0.02 0.03 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