Gaussian 09 12-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) 162.3130064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/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;.6522,-2.3423,1.8379;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042; g09 Output=MeQClBF2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQClBF2-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 MeQClBF2-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 17 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 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0.00002 -0.00007 0.00079 -0.00031 -0.00002 0.00054 -0.00594 0.00204 -0.00084 0.00049 -0.00010 -0.00021 0.00000 -0.00088 -0.00046 0.00062 0.00000 -0.00059 0.00020 -0.00046 0.00011 0.00001 0.00008 -0.00023 0.00021 -0.00046 0.00078 -0.00012 -0.00028 0.00066 0.00046 -0.00003 0.00018 0.00080 0.00000 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-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 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 1.10434 0.88490 0.17381 0.22892 0.23652 0.74220 0.44164 0.54542 0.56025 0.50698 0.12725 0.32398 0.34683 0.12218 -0.01748 0.01819 0.01667 0.01156 0.00737 0.00948 0.01372 0.01417 1.10449 0.88486 0.23025 0.19498 0.19517 0.75584 0.53322 0.48994 0.49829 0.50382 0.25331 0.22310 0.23184 -0.26599 -0.15573 0.08399 0.13238 0.01867 0.02374 0.01699 0.02239 0.02356 1.10467 0.88447 0.24453 0.19470 0.17799 0.78748 0.55659 0.47041 0.44136 0.50109 0.11685 0.18052 0.18177 0.93993 -0.13895 0.05549 0.05898 0.01520 0.01111 0.01551 0.02204 0.01122 1.09539 0.89598 0.25800 0.26558 0.26493 0.87276 0.59830 0.61006 0.60912 0.59143 0.29570 0.37063 0.38218 -0.29348 0.01582 -0.09907 -0.08906 0.01148 0.01216 0.00633 0.01243 0.01265 1.09590 0.89543 0.20627 0.27047 0.25954 0.93342 0.50028 0.61135 0.59130 0.81963 0.11649 0.32718 0.32895 -0.11800 0.04748 0.04208 0.03296 0.00930 0.01577 0.00824 0.00795 0.01863 1.09534 0.89589 0.25443 0.26717 0.27436 0.86788 0.59277 0.61314 0.62694 0.61334 0.29360 0.36666 0.41791 -0.24898 0.15869 -0.00241 -0.00704 0.00801 0.01133 0.00493 0.01171 0.01164 1.13239 0.85521 0.16964 0.13777 0.14489 0.60817 0.39619 0.30776 0.31484 0.11300 0.10468 0.08611 0.10166 0.02366 0.02190 0.00391 0.01090 0.06009 0.04834 0.06029 0.03858 0.05204 0.26241 0.37780 -0.11396 -0.02088 0.01870 0.00790 0.01104 0.26927 0.46597 0.01612 -0.00720 0.00676 0.00955 0.00576 0.26884 0.46705 0.01871 0.01151 0.00298 0.01008 0.00915 0.26923 0.46606 0.01458 -0.00824 0.00395 0.00587 0.01223 0.26542 0.56621 0.28926 -0.01183 0.00695 0.00145 0.00291 0.77757 1.18736 0.89518 1.08766 1.00575 1.07389 -0.31145 -0.03760 -0.04474 -0.04518 1.54366 1.54362 1.54483 0.42572 0.42590 0.42365 0.36860 0.36742 0.35466 0.97386 0.98301 0.94659 0.36156 0.38130 0.33980 0.00579 0.00913 0.00864 0.00276 0.00791 1.07784 0.91687 0.41086 0.35973 0.40972 1.07283 0.81253 0.74088 0.81094 0.88539 0.63124 0.49133 0.63436 -0.10201 0.03331 0.02171 0.05364 0.00040 0.00005 0.00062 0.00107 0.00075 1.07784 0.91687 0.41387 0.40939 0.35703 1.07280 0.81650 0.81007 0.73754 0.88599 0.63893 0.63587 0.48286 -0.10780 0.03798 0.05285 0.01576 0.00154 0.00067 0.00062 0.00003 0.00003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.418916 0.000863 -0.832950 0.300668 -0.020632 -0.127305 0.207967 0.457005 0.233773 0.211685 0.236327 -0.120375 0.393179 -0.264072 -0.257217 0.00000 alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.440567 -0.428561 -0.428162 -0.371097 -0.355837 -0.006009 0.032533 0.045630 0.059688 0.060637 2.496127 3.200007 2.701884 1.927154 1.906912 2.129245 0.179714 0.427174 1.617509 0.393452 9.637429794902D+02 7.9842 7.1677 -4.5053 11.6370 -76.2322 -90.2047 -71.7003 -24.1848 16.7533 10.5687 3.1469 -10.8257 7.6788 -24.1848 16.7533 10.5687 234.7001 384.6198 -157.3380 137.1551 166.7739 -95.7028 86.0399 113.8504 -71.1165 -35.5452 -1552.9447 -1830.0062 -664.1400 -637.2513 307.3371 -692.9540 437.3703 242.7627 403.7591 -680.4676 -405.3568 -381.9987 214.7818 144.9043 -212.6601 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 MeQClBF2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-966.3753193 RMSD=6.747e-09 Dipole=3.1412251,2.819989,-1.7725071 Quadrupole=2.3396152,-8.0486222,5.709007,-17.9808334,12.4556826,7.857607 PG=C01 [X(C3H5B1Cl1F2N3)] 0 1.593948 0.033746 -0.047128 0 -0.304858 -1.429117 0.775263 0 -1.653842 -1.50598 0.498689 0 0.213483 -0.429951 0.012539 0 -0.703571 0.134584 -0.728432 0 -1.793831 -0.523291 -0.418075 0 -2.919902 -2.431208 1.011121 0 -2.660654 -0.265381 -0.873111 0 2.2341 -0.790918 -0.356716 0 1.634561 0.840423 -0.773863 0 1.892567 0.3922 0.936872 0 -3.912712 -2.087542 0.38002 0 0.652218 -2.342341 1.837913 0 -2.581989 -3.788725 0.771941 0 -3.074176 -2.204838 2.404178 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQClBF2-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 162.3130064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/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;.6522,-2.3423,1.8379;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042; NProcShared=4 Mem=14GB Chk=MeQClBF2-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 MeQClBF2-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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 4 9 10 11 3 4 13 6 7 5 6 8 12 14 15 1.4575 1.0889 1.0865 1.089 1.3792 1.3597 1.6968 1.3512 1.6497 1.3072 1.3106 1.0124 1.2256 1.4192 1.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 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 13 13 6 7 7 2 5 5 6 5 8 8 12 14 15 14 15 15 109.118 107.3972 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 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 13 13 3 3 13 13 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 14 15 12 14 15 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 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00167 0.01363 0.01676 0.02289 0.02387 0.02738 0.05007 0.07764 0.07935 0.08078 0.10150 0.15897 0.16002 0.16048 0.16065 0.18001 0.20580 0.22811 0.23213 0.24494 0.24529 0.24728 0.25071 0.25674 0.34899 0.35083 0.35147 0.35406 0.37088 0.38689 0.42168 0.43609 0.45746 0.47132 0.50722 0.55587 0.62637 0.63908 -6.24626274e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75414 2.05777 2.05319 2.05803 2.60619 2.56959 3.20642 2.55321 3.11846 2.47044 2.47675 1.91329 2.31675 2.68164 2.68190 1.90482 1.87398 1.90492 1.92794 1.92312 1.92814 1.87681 2.27477 2.13160 1.76891 2.37573 2.13855 2.23696 2.09855 1.94767 1.80516 2.02623 2.18776 2.06920 1.87867 1.87586 1.87585 1.95404 1.95285 1.92265 1.02937 -2.11593 3.11949 -0.02581 -1.07327 2.06461 -0.00005 3.14057 -3.13973 0.00089 3.13826 0.00011 -0.00505 3.13998 -0.00002 3.14094 -3.14082 0.00014 -3.13316 -1.02543 1.04370 0.00730 2.11503 -2.09902 -3.13858 -0.00012 0.00009 -3.14092 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00046 -0.00043 -0.00045 -0.00042 -0.00046 -0.00043 -0.00001 -0.00003 -0.00009 -0.00010 0.00002 -0.00001 0.00009 0.00006 0.00003 -0.00006 0.00004 -0.00005 0.00099 0.00097 0.00095 0.00098 0.00095 0.00093 0.00000 0.00003 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00061 -0.00088 -0.00065 -0.00093 -0.00060 -0.00087 -0.00016 -0.00009 -0.00005 0.00001 -0.00003 0.00023 -0.00012 0.00013 0.00004 -0.00004 -0.00001 -0.00009 0.00035 0.00038 0.00038 0.00042 0.00045 0.00045 0.00004 -0.00019 0.00009 0.00017 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00107 -0.00131 -0.00110 -0.00134 -0.00106 -0.00130 -0.00017 -0.00012 -0.00013 -0.00009 0.00000 0.00022 -0.00003 0.00019 0.00007 -0.00010 0.00004 -0.00014 0.00134 0.00135 0.00133 0.00140 0.00140 0.00138 0.00004 -0.00016 0.00005 0.00021 2.75414 2.05777 2.05319 2.05804 2.60616 2.56961 3.20637 2.55322 3.11844 2.47044 2.47674 1.91330 2.31676 2.68169 2.68188 1.90481 1.87398 1.90494 1.92792 1.92311 1.92817 1.87681 2.27472 2.13165 1.76892 2.37575 2.13851 2.23698 2.09855 1.94765 1.80517 2.02621 2.18776 2.06921 1.87870 1.87582 1.87586 1.95404 1.95285 1.92265 1.02830 -2.11724 3.11839 -0.02715 -1.07433 2.06332 -0.00022 3.14045 -3.13987 0.00080 3.13826 0.00033 -0.00508 3.14017 0.00005 3.14084 -3.14078 0.00000 -3.13182 -1.02408 1.04503 0.00870 2.11643 -2.09764 -3.13854 -0.00028 0.00014 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001777 0.000686 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.135132e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 4 9 10 11 3 4 13 6 7 5 6 8 12 14 15 1.4574 1.0889 1.0865 1.0891 1.3791 1.3598 1.6968 1.3511 1.6502 1.3073 1.3106 1.0125 1.226 1.4191 1.4192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 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 13 13 6 7 7 2 5 5 6 5 8 8 12 14 15 14 15 15 109.1384 107.371 109.144 110.4627 110.1869 110.4744 107.5333 130.3348 122.1318 101.3511 136.1192 122.5297 128.1686 120.2381 111.593 103.4283 116.0943 125.3492 118.5564 107.6397 107.4788 107.4784 111.9584 111.8903 110.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 9 9 10 10 11 11 4 4 13 13 3 3 13 13 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 14 15 12 14 15 6 6 3 58.9784 -121.2338 178.7336 -1.4786 -61.4941 118.2937 -0.003 179.9414 -179.8935 0.0508 179.8092 0.0064 -0.2893 179.9079 -0.0013 179.9624 -179.9555 0.0081 -179.517 -58.7528 59.7998 0.4183 121.1825 -120.2649 -179.8273 -0.0068 0.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 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0.03860 -0.04021 0.01302 0.00871 -0.00972 -0.00791 0.04342 0.05824 0.00925 -0.01374 0.00347 0.02641 -0.00572 -0.01257 -0.03837 0.06723 0.09290 -0.04269 0.20744 0.00009 -0.00077 -0.00397 0.00071 0.00091 -0.00029 0.00020 0.00022 -0.00001 0.00033 -0.00432 0.00137 0.00150 -0.00064 0.00008 0.00003 -0.00007 0.00080 0.00028 0.00001 0.00054 -0.00588 0.00240 -0.00085 0.00047 -0.00009 -0.00022 -0.00003 0.00092 -0.00042 0.00057 -0.00013 -0.00051 0.00017 -0.00044 0.00009 0.00000 0.00009 0.00028 0.00023 -0.00034 0.00066 -0.00014 -0.00026 0.00068 0.00045 -0.00003 0.00016 -0.00078 -0.00006 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-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 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 1.10434 0.88490 0.17389 0.22881 0.23656 0.74219 0.44179 0.54525 0.56027 0.50682 0.12733 0.32328 0.34746 0.12210 -0.01731 0.01630 0.01839 0.01159 0.00717 0.00961 0.01360 0.01434 1.10449 0.88486 0.23022 0.19513 0.19506 0.75583 0.53315 0.49028 0.49803 0.50393 0.25352 0.22506 0.22976 -0.26835 -0.15720 0.08042 0.13514 0.01879 0.02389 0.01701 0.02224 0.02342 1.10467 0.88447 0.24449 0.19450 0.17821 0.78750 0.55653 0.47014 0.44165 0.50122 0.11684 0.18232 0.17980 0.94492 -0.14138 0.05651 0.05961 0.01534 0.01108 0.01552 0.02195 0.01120 1.09539 0.89598 0.25804 0.26578 0.26467 0.87277 0.59836 0.61045 0.60864 0.59149 0.29602 0.37230 0.38029 -0.29328 0.01558 -0.09788 -0.09000 0.01155 0.01221 0.00634 0.01236 0.01258 1.09590 0.89543 0.20631 0.27008 0.25984 0.93346 0.50035 0.61063 0.59188 0.81974 0.11676 0.32797 0.32793 -0.11791 0.04758 0.04177 0.03320 0.00935 0.01583 0.00824 0.00793 0.01854 1.09534 0.89589 0.25444 0.26724 0.27426 0.86792 0.59279 0.61332 0.62671 0.61320 0.29368 0.36823 0.41615 -0.24971 0.15979 -0.00310 -0.00688 0.00806 0.01142 0.00491 0.01168 0.01156 1.13239 0.85521 0.16983 0.13829 0.14418 0.60815 0.39699 0.30887 0.31290 0.11328 0.10516 0.08649 0.10085 0.02376 0.02209 0.00463 0.01002 0.06106 0.04794 0.06078 0.03784 0.05195 0.26239 0.37780 -0.11383 -0.02084 0.01869 0.00790 0.01104 0.26926 0.46592 0.01727 -0.00629 0.00682 0.00959 0.00567 0.26886 0.46707 0.01871 0.01146 0.00299 0.00989 0.00932 0.26922 0.46616 0.01355 -0.00913 0.00391 0.00599 0.01214 0.26537 0.56623 0.28975 -0.01195 0.00701 0.00155 0.00274 0.77757 1.18736 0.89518 1.08766 1.00574 1.07392 -0.31113 -0.03768 -0.04594 -0.04371 1.54365 1.54357 1.54488 0.42573 0.42598 0.42355 0.36870 0.36786 0.35414 0.97421 0.98449 0.94475 0.36176 0.38276 0.33813 0.00584 0.00920 0.00863 0.00274 0.00782 1.07784 0.91687 0.41121 0.35994 0.40917 1.07282 0.81297 0.74116 0.81019 0.88554 0.63224 0.49189 0.63281 -0.10463 0.03285 0.02067 0.05400 0.00040 0.00005 0.00065 0.00106 0.00073 1.07784 0.91687 0.41403 0.40974 0.35655 1.07281 0.81677 0.81057 0.73695 0.88569 0.63930 0.63682 0.48101 -0.10571 0.03824 0.05266 0.01642 0.00157 0.00066 0.00060 0.00002 0.00003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.418698 0.005312 -0.837098 0.300357 -0.020807 -0.126930 0.207333 0.456854 0.231759 0.211697 0.238156 -0.120697 0.392639 -0.260433 -0.259444 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.440610 -0.428674 -0.428160 -0.371091 -0.355777 -0.006004 0.032539 0.045663 0.059754 0.060651 2.488562 3.197135 2.701798 1.926509 1.906063 2.128987 0.179704 0.427236 1.615749 0.395181 9.637431625623D+02 7.9822 7.1886 -4.4661 11.6334 -76.2135 -90.2924 -71.6604 -24.2641 16.6298 10.5007 3.1753 -10.9036 7.7284 -24.2641 16.6298 10.5007 234.5262 384.8353 -157.5110 137.6670 167.0407 -95.2368 85.7615 113.9939 -70.7611 -35.4000 -1551.0147 -1828.2462 -668.3776 -639.7305 303.8626 -696.7241 435.1149 241.2377 404.2805 -682.1026 -404.4296 -382.7334 214.1944 143.7428 -213.4510 0 -966.3753238 5.893E-9 1.382E-5 2.3607261,-8.1065866,5.7458605,-18.0397737,12.3638629,7.8069875 C01 [X(C3H5B1Cl1F2N3)] 3.1404338 2.8282082 -1.7570891 -0.000018142 0.000008025 -0.000002771 0.000005624 -0.000009462 0.000026411 0.000013151 0.000005951 -0.000005975 0.000016003 -0.000005605 -0.000019905 -0.000013512 0.000009679 -0.000000407 -0.000004798 -0.000008278 0.000008584 0.000011608 -0.000042835 -0.000015373 -0.000004537 -0.000013629 -0.000008381 0.000007008 0.000005245 -0.000004465 -0.000005055 -0.000008950 -0.000021553 -0.000000726 0.000008558 -0.000007772 -0.000002994 -0.000004801 0.000010990 -0.000012565 0.000019383 -0.000008690 0.000003614 0.000019393 0.000021009 0.000005321 0.000017327 0.000028298 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5939,.0347,-.0469;-.3051,-1.4251,.7809;-1.6535,-1.5047,.5022;.2141,-.431,.0121;-.7019,.1281,-.7346;-1.7922,-.5285,-.4215;-2.9209,-2.4302,1.0124;-2.6587,-.274,-.8792;2.2383,-.794,-.3363;1.6374,.8269,-.7893;1.8852,.4134,.9317;-3.9191,-2.061,.404;.6506,-2.3314,1.8505;-2.5997,-3.7839,.733;-3.053,-2.2377,2.4122; Gaussian 16 GINC-IRENE3240 ZOUBRITL MeQClBF2-H2 ES64L-G16RevC.01 2-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=300 162.3130064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921;-3.8121,-2.0187,.3607;.7437,-2.3908,1.8443;-2.6428,-3.8138,.6882;-3.168,-2.2263,2.4384; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQClBF2-H2.log nprocshared=64 mem=30GB chk=MeQClBF2-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 MeQClBF2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 4 9 10 11 3 4 13 6 7 5 6 8 12 14 15 1.4578 1.0885 1.0868 1.0891 1.377 1.3569 1.76 1.3535 1.6422 1.305 1.3104 1.0129 1.18 1.46 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 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 13 13 6 7 7 2 5 5 6 5 8 8 12 14 15 14 15 15 108.9595 107.8466 109.2519 110.2018 110.3084 110.2203 106.7135 131.3235 121.9619 102.0929 137.2072 120.6974 127.7966 119.7928 112.4039 103.2905 115.499 124.7629 119.733 103.8786 108.3408 111.1303 109.896 111.2789 111.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 9 9 10 10 11 11 4 4 13 13 3 3 13 13 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 14 15 12 14 15 6 6 3 8 53.3054 -127.7158 172.9225 -8.0988 -67.272 111.7067 -0.1205 -179.525 -179.7237 0.8719 179.1864 0.145 -1.1649 179.7937 0.0684 179.2381 179.5979 -1.2325 -177.0231 -60.2014 63.2242 3.6542 120.4759 -116.0985 -179.2262 -0.099 0.0155 -179.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00241 0.01335 0.01668 0.02323 0.02347 0.02483 0.05342 0.07232 0.07710 0.07916 0.07928 0.11652 0.15405 0.16007 0.16059 0.16180 0.16208 0.19493 0.23262 0.24257 0.24439 0.24941 0.25499 0.27894 0.29507 0.34906 0.34976 0.35175 0.35564 0.36052 0.37847 0.40407 0.45505 0.48666 0.54284 0.55825 0.65505 0.68295 -1.36743664e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75424 2.05773 2.05322 2.05791 2.60629 2.56944 3.20653 2.55339 3.11750 2.47022 2.47676 1.91316 2.31603 2.68198 2.68291 1.90447 1.87443 1.90440 1.92851 1.92301 1.92809 1.87689 2.27481 2.13149 1.76895 2.37403 2.14019 2.23678 2.09887 1.94753 1.80553 2.02587 2.18822 2.06909 1.88018 1.87694 1.87418 1.95444 1.95253 1.92170 1.04128 -2.10184 3.13215 -0.01096 -1.06070 2.07938 0.00012 -3.13683 -3.14097 0.00526 3.14007 -0.00011 -0.00197 3.14103 -0.00010 3.13996 3.13766 -0.00546 -3.10080 -0.99115 1.07655 0.04619 2.15585 -2.05964 -3.14026 0.00004 0.00004 -3.14013 -0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00004 0.00005 0.00003 0.00008 -0.00001 -0.00004 0.00001 0.00018 -0.00006 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00003 0.00030 -0.00027 -0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00019 0.00012 0.00005 -0.00002 -0.00001 0.00005 0.00063 0.00074 0.00064 0.00074 0.00064 0.00075 0.00002 0.00012 0.00003 0.00013 0.00008 -0.00002 0.00007 -0.00003 -0.00002 0.00002 -0.00010 -0.00007 0.00014 0.00008 0.00023 0.00026 0.00020 0.00035 -0.00008 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00000 -0.00002 -0.00005 0.00010 -0.00005 0.00023 0.00000 0.00002 0.00001 0.00007 -0.00031 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00000 0.00003 -0.00000 -0.00007 0.00008 -0.00004 -0.00003 0.00007 -0.00008 0.00005 -0.00004 -0.00001 -0.00033 0.00009 -0.00001 0.00011 -0.00001 0.00013 0.00002 0.00007 0.00003 0.00008 0.00003 0.00008 0.00003 -0.00016 0.00002 -0.00017 0.00005 0.00000 0.00006 0.00001 -0.00006 0.00006 0.00010 0.00021 -0.00016 -0.00016 0.00004 -0.00038 -0.00038 -0.00018 -0.00008 -0.00004 0.00006 -0.00005 -0.00005 0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00015 -0.00002 0.00031 -0.00000 -0.00002 0.00001 0.00026 -0.00038 -0.00007 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00023 -0.00019 -0.00004 0.00001 0.00003 -0.00007 0.00007 -0.00010 0.00004 -0.00052 0.00021 0.00004 0.00009 -0.00002 0.00019 0.00066 0.00081 0.00067 0.00082 0.00067 0.00082 0.00005 -0.00004 0.00005 -0.00003 0.00013 -0.00002 0.00013 -0.00002 -0.00007 0.00007 -0.00000 0.00015 -0.00002 -0.00008 0.00027 -0.00012 -0.00018 0.00017 -0.00016 -0.00003 0.00007 -0.00007 2.75420 2.05774 2.05322 2.05791 2.60625 2.56943 3.20668 2.55337 3.11781 2.47021 2.47673 1.91317 2.31628 2.68160 2.68284 1.90448 1.87447 1.90440 1.92850 1.92300 1.92808 1.87689 2.27474 2.13156 1.76892 2.37426 2.14000 2.23673 2.09889 1.94757 1.80546 2.02594 2.18811 2.06913 1.87966 1.87714 1.87422 1.95453 1.95251 1.92188 1.04193 -2.10103 3.13282 -0.01014 -1.06003 2.08020 0.00017 -3.13687 -3.14092 0.00523 3.14020 -0.00013 -0.00185 3.14101 -0.00018 3.14003 3.13766 -0.00531 -3.10082 -0.99123 1.07682 0.04608 2.15567 -2.05947 -3.14042 0.00002 0.00011 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.001462 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.837194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 4 9 10 11 3 4 13 6 7 5 6 8 12 14 15 1.4575 1.0889 1.0865 1.089 1.3792 1.3597 1.6968 1.3512 1.6497 1.3072 1.3106 1.0124 1.2256 1.4192 1.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 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 13 13 6 7 7 2 5 5 6 5 8 8 12 14 15 14 15 15 109.118 107.3971 109.1144 110.4956 110.1803 110.4717 107.5378 130.3369 122.1253 101.3536 136.0218 122.6241 128.1579 120.2566 111.5855 103.4491 116.0741 125.3755 118.5504 107.7261 107.5405 107.3827 111.9814 111.8715 110.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 9 9 10 10 11 11 4 4 13 13 3 3 13 13 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 14 15 12 14 15 6 6 3 59.6607 -120.4263 179.459 -0.628 -60.7734 119.1395 0.0069 -179.7273 -179.9644 0.3015 179.9128 -0.0063 -0.113 179.9678 -0.0059 179.9064 179.7749 -0.3128 -177.6627 -56.7885 61.6819 2.6467 123.521 -118.0087 -179.9238 0.0025 0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921;-3.8121,-2.0187,.3607;.7437,-2.3908,1.8443;-2.6428,-3.8138,.6882;-3.168,-2.2263,2.4384; 0.000000 2.528014 0.000000 3.620428 1.377024 0.000000 1.457786 1.356895 2.193640 0.000000 2.391328 2.212193 2.253076 1.304952 0.000000 3.447452 2.123467 1.353508 2.050946 1.310435 0.000000 5.235569 2.812814 1.642215 3.829868 3.785356 2.607356 0.000000 4.346938 3.110050 2.102711 3.014012 2.014908 1.012912 2.829584 0.000000 1.088545 2.806413 4.017661 2.083558 3.133621 4.053886 5.550825 4.983072 0.000000 1.086800 3.361329 4.225976 2.068179 2.445989 3.708587 5.867847 4.451362 1.784133 0.000000 1.089081 2.892974 4.045564 2.087631 3.046061 4.003909 5.589564 4.910857 1.787163 1.784774 0.000000 5.791053 3.598104 2.240290 4.334758 3.923317 2.617328 1.180000 2.389860 6.206527 6.247762 6.222182 0.000000 3.200337 1.760000 2.862586 2.732601 3.879353 3.868454 3.749966 4.830361 3.035648 4.257555 3.244879 4.805633 0.000000 5.769882 3.345503 2.517418 4.471790 4.614370 3.565075 1.460000 3.844995 5.817937 6.464685 6.236546 2.167160 3.850936 0.000000 5.826670 3.418771 2.560688 4.526953 4.639200 3.574969 1.460000 3.833234 6.212354 6.558713 5.919288 2.185048 3.959941 2.420501 0.000000 1.6077715 0.8329489 0.6263980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5939,.0337,-.0471;-.3049,-1.4291,.7753;-1.6538,-1.506,.4987;.2135,-.43,.0125;-.7036,.1346,-.7284;-1.7938,-.5233,-.4181;-2.9199,-2.4312,1.0111;-2.6607,-.2654,-.8731;2.2341,-.7909,-.3567;1.6346,.8404,-.7739;1.8926,.3922,.9369;-3.9127,-2.0875,.38;.6522,-2.3423,1.8379;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042; 0.000000 2.534119 0.000000 3.635493 1.379187 0.000000 1.457483 1.359691 2.209318 0.000000 2.398527 2.205726 2.258382 1.307182 0.000000 3.453251 2.112254 1.351196 2.055104 1.310645 0.000000 5.250784 2.810386 1.649710 3.849715 3.810703 2.636434 0.000000 4.344348 3.101804 2.105847 3.011996 2.002767 1.012401 2.882420 0.000000 1.088904 2.852189 4.044641 2.085555 3.102360 4.037279 5.579003 4.949896 0.000000 1.086518 3.363324 4.235397 2.061974 2.442771 3.706774 5.884970 4.436386 1.787382 0.000000 1.088998 2.858669 4.046246 2.085580 3.095082 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-0.02893 0.00012 -0.00527 0.02704 0.11183 -0.01797 -0.03639 0.00500 0.00206 0.00269 0.02983 0.00861 0.00118 -0.00820 -0.00761 0.00609 0.01017 -0.00918 0.00557 -0.00005 -0.05304 0.01090 0.21393 -0.06857 -0.05218 0.04531 -0.18921 -0.01437 0.00455 0.00675 -0.01749 0.00482 -0.03353 0.30209 -0.19342 0.05772 -0.00268 -0.01043 0.00128 0.00790 -0.04315 -0.00009 -0.00695 0.03844 0.16218 -0.02588 -0.05315 0.00796 0.00349 0.00356 0.04165 0.01506 -0.00705 0.00575 0.00082 0.00161 0.00927 -0.02300 0.02480 0.00542 -0.04288 0.06899 0.19200 -0.06098 -0.05004 0.04275 -0.17966 -0.01563 0.00565 0.01038 -0.02391 0.00714 -0.02908 0.27592 -0.17657 0.05480 -0.00403 -0.00758 0.00304 0.00873 -0.03974 0.00157 -0.00321 0.02094 0.13235 -0.02291 -0.04539 0.00674 -0.00201 0.00689 0.05159 -0.00556 0.03674 0.00120 -0.00413 0.00784 -0.00196 0.08377 -0.16762 -0.27062 -0.17832 -0.46488 0.03516 -0.01067 -0.00643 0.01430 -0.03893 -0.00315 -0.01942 -0.02917 -0.01485 -0.02987 -0.00437 0.03993 -0.03797 0.01339 0.00804 -0.01068 -0.00717 0.04447 -0.05768 0.00806 -0.01189 0.00221 0.02728 -0.00611 -0.01371 -0.03478 0.06814 0.09032 0.03240 0.21036 -0.00017 -0.00036 -0.00404 0.00075 0.00090 -0.00028 0.00021 0.00024 0.00000 0.00035 -0.00427 0.00136 0.00166 -0.00069 0.00002 0.00002 -0.00007 0.00079 -0.00031 -0.00002 0.00057 -0.00594 0.00202 -0.00083 0.00049 -0.00010 -0.00021 -0.00000 -0.00089 -0.00046 0.00061 -0.00000 -0.00059 0.00020 -0.00046 0.00011 0.00001 0.00008 -0.00023 0.00021 -0.00046 0.00078 -0.00012 -0.00029 0.00066 0.00046 -0.00003 0.00018 0.00080 0.00000 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-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 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 1.10434 0.88490 0.17383 0.22891 0.23653 0.74221 0.44160 0.54539 0.56026 0.50692 0.12724 0.32398 0.34676 0.12212 -0.01748 0.01819 0.01669 0.01156 0.00737 0.00948 0.01372 0.01418 1.10449 0.88486 0.23025 0.19497 0.19521 0.75586 0.53321 0.48994 0.49830 0.50367 0.25341 0.22320 0.23202 -0.26690 -0.15620 0.08393 0.13244 0.01866 0.02374 0.01700 0.02239 0.02355 1.10467 0.88447 0.24453 0.19470 0.17800 0.78749 0.55658 0.47043 0.44140 0.50104 0.11674 0.18054 0.18173 0.94129 -0.13878 0.05546 0.05904 0.01520 0.01111 0.01551 0.02204 0.01122 1.09539 0.89598 0.25800 0.26557 0.26493 0.87276 0.59834 0.61004 0.60911 0.59147 0.29567 0.37059 0.38219 -0.29343 0.01573 -0.09918 -0.08924 0.01148 0.01216 0.00633 0.01244 0.01264 1.09590 0.89543 0.20627 0.27047 0.25953 0.93343 0.50027 0.61136 0.59129 0.81970 0.11648 0.32712 0.32891 -0.11809 0.04744 0.04204 0.03292 0.00930 0.01577 0.00825 0.00795 0.01863 1.09534 0.89589 0.25443 0.26716 0.27435 0.86790 0.59277 0.61314 0.62694 0.61324 0.29356 0.36663 0.41782 -0.24868 0.15856 -0.00248 -0.00705 0.00801 0.01133 0.00493 0.01170 0.01164 1.13239 0.85521 0.16966 0.13771 0.14492 0.60817 0.39627 0.30777 0.31486 0.11312 0.10498 0.08616 0.10169 0.02357 0.02194 0.00389 0.01088 0.06009 0.04835 0.06029 0.03859 0.05207 0.26241 0.37785 -0.11402 -0.02087 0.01869 0.00790 0.01104 0.26928 0.46600 0.01616 -0.00719 0.00676 0.00955 0.00577 0.26881 0.46704 0.01870 0.01151 0.00298 0.01008 0.00914 0.26927 0.46607 0.01463 -0.00825 0.00395 0.00587 0.01224 0.26542 0.56617 0.28908 -0.01174 0.00695 0.00146 0.00291 0.77757 1.18735 0.89521 1.08763 1.00590 1.07358 -0.31138 -0.03755 -0.04471 -0.04522 1.54364 1.54360 1.54482 0.42573 0.42591 0.42366 0.36867 0.36750 0.35470 0.97378 0.98294 0.94652 0.36166 0.38123 0.33979 0.00579 0.00913 0.00863 0.00276 0.00790 1.07784 0.91687 0.41087 0.35975 0.40971 1.07283 0.81253 0.74091 0.81093 0.88539 0.63128 0.49135 0.63434 -0.10193 0.03328 0.02170 0.05371 0.00040 0.00005 0.00062 0.00107 0.00075 1.07784 0.91687 0.41387 0.40938 0.35704 1.07280 0.81650 0.81005 0.73755 0.88597 0.63894 0.63586 0.48285 -0.10773 0.03795 0.05289 0.01574 0.00154 0.00067 0.00062 0.00003 0.00003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.418689 0.002006 -0.834415 0.301015 -0.020353 -0.127158 0.207418 0.457004 0.233683 0.211734 0.236230 -0.120252 0.393277 -0.264229 -0.257270 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.440546 -0.428610 -0.428188 -0.371043 -0.355868 -0.005912 0.032631 0.045695 0.059743 0.060675 2.490364 3.198121 2.701056 1.926868 1.906747 2.129275 0.179640 0.427387 1.617115 0.394581 9.637443238812D+02 7.9881 7.1735 -4.5084 11.6445 -76.2362 -90.2231 -71.7037 -24.1978 16.7605 10.5774 3.1514 -10.8354 7.6840 -24.1978 16.7605 10.5774 234.7248 384.6905 -157.3513 137.1994 166.8048 -95.7158 86.0525 113.8685 -71.1471 -35.5639 -1553.0016 -1830.2690 -664.1642 -637.3570 307.3910 -693.1146 437.4761 242.7984 403.8009 -680.5829 -405.3814 -382.0590 214.8281 144.9659 -212.6989 0 -966.3753565 5.408E-9 3.974E-5 2.3430121,-8.0558765,5.7128644,-17.990477,12.4610198,7.8640506 C01 [X(C3H5B1Cl1F2N3)] 3.1427525 2.8222897 -1.7737288 -0.000020375 -0.000008440 -0.000000653 -0.000013251 0.000032573 -0.000032544 0.000037330 0.000060582 -0.000017233 -0.000053372 -0.000032734 0.000014685 0.000005579 0.000036113 -0.000034264 0.000046817 -0.000027593 0.000004627 0.000011888 -0.000186791 0.000033718 -0.000002538 -0.000006474 -0.000006770 0.000000383 -0.000004443 0.000003538 0.000002057 -0.000002818 -0.000003009 -0.000004152 0.000003516 -0.000001813 0.000006892 0.000029189 -0.000021596 0.000021092 -0.000019959 0.000042187 -0.000028858 0.000105841 0.000019932 -0.000009492 0.000021441 -0.000000805 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5939,.0337,-.0471;-.3049,-1.4291,.7753;-1.6538,-1.506,.4987;.2135,-.43,.0125;-.7036,.1346,-.7284;-1.7938,-.5233,-.4181;-2.9199,-2.4312,1.0111;-2.6607,-.2654,-.8731;2.2341,-.7909,-.3567;1.6346,.8404,-.7739;1.8926,.3922,.9369;-3.9127,-2.0875,.38;.6522,-2.3423,1.8379;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042; Gaussian 16 GINC-IRENE3240 ZOUBRITL MeQClBF2-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.3130064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(6,7)/CRV:2.3,3.3,4.4,9.2/rA:15nCC3C3NN2NB4HHHHHClFF/rB:;s2;s1s2;s4;s3s5;s3;s6;s1;s1;s1;s7;s2;s7;s7;/rC:1.5939,.0337,-.0471;-.3049,-1.4291,.7753;-1.6538,-1.506,.4987;.2135,-.43,.0125;-.7036,.1346,-.7284;-1.7938,-.5233,-.4181;-2.9199,-2.4312,1.0111;-2.6607,-.2654,-.8731;2.2341,-.7909,-.3567;1.6346,.8404,-.7739;1.8926,.3922,.9369;-3.9127,-2.0875,.38;.6522,-2.3423,1.8379;-2.582,-3.7887,.7719;-3.0742,-2.2048,2.4042; MeQClBF2-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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 4 9 10 11 3 4 13 6 7 5 6 8 12 14 15 1.4575 1.0889 1.0865 1.089 1.3792 1.3597 1.6968 1.3512 1.6497 1.3072 1.3106 1.0124 1.2256 1.4192 1.4197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 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 13 13 6 7 7 2 5 5 6 5 8 8 12 14 15 14 15 15 109.118 107.3971 109.1144 110.4956 110.1803 110.4717 107.5378 130.3369 122.1253 101.3536 136.0218 122.6241 128.1579 120.2566 111.5855 103.4491 116.0741 125.3755 118.5504 107.7261 107.5405 107.3827 111.9814 111.8715 110.1051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 9 9 10 10 11 11 4 4 13 13 3 3 13 13 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 14 15 12 14 15 6 6 3 8 59.6607 -120.4263 179.459 -0.628 -60.7734 119.1395 0.0069 -179.7273 -179.9644 0.3015 179.9128 -0.0063 -0.113 179.9678 -0.0059 179.9064 179.7749 -0.3128 -177.6627 -56.7885 61.6819 2.6467 123.521 -118.0087 -179.9238 0.0025 0.0024 -179.9163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00097 0.00607 0.01113 0.01753 0.02241 0.04478 0.05467 0.05908 0.05963 0.06160 0.06931 0.10603 0.11895 0.12773 0.13587 0.14095 0.15193 0.16057 0.17575 0.18234 0.20220 0.20493 0.23246 0.25958 0.26143 0.27756 0.29779 0.32736 0.34344 0.34990 0.35674 0.36108 0.39889 0.41599 0.47009 0.49044 0.50912 0.59086 Angle between quadratic step and forces= 69.52 degrees. 1 2 0.00053652 0.00000023 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.75424 2.05773 2.05322 2.05791 2.60629 2.56944 3.20653 2.55339 3.11750 2.47022 2.47676 1.91316 2.31603 2.68198 2.68291 1.90447 1.87443 1.90440 1.92851 1.92301 1.92809 1.87689 2.27481 2.13149 1.76895 2.37403 2.14019 2.23678 2.09887 1.94753 1.80553 2.02587 2.18822 2.06909 1.88018 1.87694 1.87418 1.95444 1.95253 1.92170 1.04128 -2.10184 3.13215 -0.01096 -1.06070 2.07938 0.00012 -3.13683 -3.14097 0.00526 3.14007 -0.00011 -0.00197 3.14103 -0.00010 3.13996 3.13766 -0.00546 -3.10080 -0.99115 1.07655 0.04619 2.15585 -2.05964 -3.14026 0.00004 0.00004 -3.14013 -0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00004 0.00040 0.00002 0.00001 0.00002 0.00016 -0.00059 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00024 -0.00024 -0.00006 -0.00003 0.00009 -0.00012 0.00006 -0.00011 0.00004 -0.00069 0.00026 0.00001 0.00022 -0.00003 0.00021 0.00102 0.00124 0.00103 0.00126 0.00101 0.00124 0.00007 -0.00017 0.00006 -0.00017 0.00019 -0.00002 0.00019 -0.00002 -0.00010 0.00011 0.00010 0.00031 -0.00007 -0.00005 0.00034 -0.00035 -0.00032 0.00007 -0.00022 -0.00003 0.00008 -0.00011 -0.00006 0.00001 0.00000 -0.00000 -0.00005 -0.00008 0.00017 -0.00004 0.00040 0.00002 0.00001 0.00002 0.00016 -0.00059 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00024 -0.00024 -0.00006 -0.00003 0.00009 -0.00012 0.00006 -0.00011 0.00004 -0.00069 0.00026 0.00001 0.00022 -0.00003 0.00021 0.00102 0.00124 0.00103 0.00126 0.00101 0.00124 0.00007 -0.00017 0.00006 -0.00017 0.00019 -0.00002 0.00019 -0.00002 -0.00010 0.00011 0.00010 0.00031 -0.00007 -0.00005 0.00034 -0.00035 -0.00032 0.00007 -0.00022 -0.00003 0.00008 -0.00011 2.75418 2.05774 2.05322 2.05790 2.60624 2.56936 3.20670 2.55335 3.11790 2.47024 2.47677 1.91318 2.31619 2.68139 2.68290 1.90448 1.87446 1.90439 1.92851 1.92302 1.92807 1.87686 2.27477 2.13155 1.76895 2.37427 2.13996 2.23672 2.09884 1.94762 1.80541 2.02594 2.18811 2.06914 1.87949 1.87719 1.87419 1.95467 1.95249 1.92191 1.04229 -2.10059 3.13318 -0.00970 -1.05968 2.08061 0.00019 -3.13700 -3.14091 0.00509 3.14026 -0.00013 -0.00178 3.14101 -0.00020 3.14007 3.13776 -0.00515 -3.10087 -0.99119 1.07689 0.04585 2.15552 -2.05957 -3.14049 0.00001 0.00013 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.002123 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.715168e-08 0.000000 2.534119 0.000000 3.635493 1.379187 0.000000 1.457483 1.359691 2.209318 0.000000 2.398527 2.205726 2.258382 1.307182 0.000000 3.453251 2.112254 1.351196 2.055104 1.310645 0.000000 5.250784 2.810386 1.649710 3.849715 3.810703 2.636434 0.000000 4.344348 3.101804 2.105847 3.011996 2.002767 1.012401 2.882420 0.000000 1.088904 2.852189 4.044641 2.085555 3.102360 4.037279 5.579003 4.949896 0.000000 1.086518 3.363324 4.235397 2.061974 2.442771 3.706774 5.884970 4.436386 1.787382 0.000000 1.088998 2.858669 4.046246 2.085580 3.095082 4.032807 5.580054 4.943710 1.785996 1.787200 0.000000 5.916555 3.688679 2.335550 4.461854 4.057721 2.751998 1.225588 2.541310 6.325133 6.377825 6.337229 0.000000 3.175850 1.696821 2.794805 2.679873 3.815684 3.792306 3.667633 4.757997 3.118599 4.232772 3.134973 4.798850 0.000000 5.720193 3.279190 2.479325 4.435395 4.601296 3.563761 1.419242 3.889259 5.784067 6.449637 6.126091 2.195097 3.699787 0.000000 5.728136 3.305183 2.477224 4.436087 4.572298 3.525903 1.419736 3.830550 6.148130 6.445600 5.793629 2.194109 3.771681 2.327046 0.000000 1.6820064 0.8569888 0.6443656 1 -966.375356538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=1284945979. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.93D-14 2.08D-09 XBig12= 3.73D+01 3.02D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.93D-14 2.08D-09 XBig12= 5.98D+00 5.03D-01. 45 vectors produced by pass 2 Test12= 1.93D-14 2.08D-09 XBig12= 1.33D-01 6.08D-02. 45 vectors produced by pass 3 Test12= 1.93D-14 2.08D-09 XBig12= 1.78D-03 5.72D-03. 45 vectors produced by pass 4 Test12= 1.93D-14 2.08D-09 XBig12= 1.87D-05 5.89D-04. 45 vectors produced by pass 5 Test12= 1.93D-14 2.08D-09 XBig12= 1.39D-07 4.66D-05. 45 vectors produced by pass 6 Test12= 1.93D-14 2.08D-09 XBig12= 9.93D-10 3.45D-06. 19 vectors produced by pass 7 Test12= 1.93D-14 2.08D-09 XBig12= 6.09D-12 3.85D-07. 3 vectors produced by pass 8 Test12= 1.93D-14 2.08D-09 XBig12= 4.20D-14 3.55D-08. 1 vectors produced by pass 9 Test12= 1.93D-14 2.08D-09 XBig12= 2.59D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.81D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 90.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.440546 -0.428610 -0.428188 -0.371043 -0.355868 -0.005912 0.032631 0.045695 0.059743 0.060675 2.490365 3.198121 2.701056 1.926868 1.906747 2.129275 0.179640 0.427387 1.617115 0.394581 9.637443239744D+02 PT14266.400S Tue Mar 2 18:21:37 2021 -14.56647 -10.42557 -10.36994 -10.35200 -9.64073 -7.39066 -7.37964 -7.37942 -6.87515 -1.30289 -1.24140 -1.21341 -1.11292 -1.03437 -0.94998 -0.91169 -0.80459 -0.76487 -0.69258 -0.65961 -0.62745 -0.61448 -0.58051 -0.56536 -0.55234 -0.53164 -0.52953 -0.51207 -0.49455 -0.49403 -0.45355 -0.44305 -0.44055 -0.42861 -0.42819 -0.37104 -0.35587 -0.00591 0.03263 0.04570 0.05974 0.06067 0.06904 0.07681 0.08129 0.09135 0.09619 0.10154 0.11547 0.12216 0.12489 0.13380 0.14781 0.15159 0.15543 0.15950 0.16760 0.17118 0.18014 0.18938 0.18984 0.19338 0.19537 0.21670 0.21884 0.22566 0.23453 0.23962 0.24187 0.25030 0.26643 0.27548 0.28060 0.28864 0.29582 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-0.00029 0.00066 0.00046 -0.00003 0.00018 0.00080 0.00000 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-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 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 1.10434 0.88490 0.17383 0.22891 0.23653 0.74221 0.44160 0.54539 0.56026 0.50692 0.12724 0.32398 0.34676 0.12212 -0.01748 0.01819 0.01669 0.01156 0.00737 0.00948 0.01372 0.01418 1.10449 0.88486 0.23025 0.19497 0.19521 0.75586 0.53321 0.48994 0.49830 0.50367 0.25341 0.22320 0.23202 -0.26690 -0.15620 0.08393 0.13244 0.01866 0.02374 0.01700 0.02239 0.02355 1.10467 0.88447 0.24453 0.19470 0.17800 0.78749 0.55658 0.47043 0.44140 0.50104 0.11674 0.18054 0.18173 0.94129 -0.13878 0.05546 0.05904 0.01520 0.01111 0.01551 0.02204 0.01122 1.09539 0.89598 0.25800 0.26557 0.26493 0.87276 0.59834 0.61004 0.60911 0.59147 0.29567 0.37059 0.38219 -0.29343 0.01573 -0.09918 -0.08924 0.01148 0.01216 0.00633 0.01244 0.01264 1.09590 0.89543 0.20627 0.27047 0.25953 0.93343 0.50027 0.61136 0.59129 0.81970 0.11648 0.32712 0.32891 -0.11809 0.04744 0.04204 0.03292 0.00930 0.01577 0.00825 0.00795 0.01863 1.09534 0.89589 0.25443 0.26716 0.27435 0.86790 0.59277 0.61314 0.62694 0.61324 0.29356 0.36663 0.41782 -0.24868 0.15856 -0.00248 -0.00705 0.00801 0.01133 0.00493 0.01170 0.01164 1.13239 0.85521 0.16966 0.13771 0.14492 0.60817 0.39627 0.30777 0.31486 0.11312 0.10498 0.08616 0.10169 0.02357 0.02194 0.00389 0.01088 0.06009 0.04835 0.06029 0.03859 0.05207 0.26241 0.37785 -0.11402 -0.02087 0.01869 0.00790 0.01104 0.26928 0.46600 0.01616 -0.00719 0.00676 0.00955 0.00577 0.26881 0.46704 0.01870 0.01151 0.00298 0.01008 0.00914 0.26927 0.46607 0.01463 -0.00825 0.00395 0.00587 0.01224 0.26542 0.56617 0.28908 -0.01174 0.00695 0.00146 0.00291 0.77757 1.18735 0.89521 1.08763 1.00590 1.07358 -0.31138 -0.03755 -0.04471 -0.04522 1.54364 1.54360 1.54482 0.42573 0.42591 0.42366 0.36867 0.36750 0.35470 0.97378 0.98294 0.94652 0.36166 0.38123 0.33979 0.00579 0.00913 0.00863 0.00276 0.00790 1.07784 0.91687 0.41087 0.35975 0.40971 1.07283 0.81253 0.74091 0.81093 0.88539 0.63128 0.49135 0.63434 -0.10193 0.03328 0.02170 0.05371 0.00040 0.00005 0.00062 0.00107 0.00075 1.07784 0.91687 0.41387 0.40938 0.35704 1.07280 0.81650 0.81005 0.73755 0.88597 0.63894 0.63586 0.48285 -0.10773 0.03795 0.05289 0.01574 0.00154 0.00067 0.00062 0.00003 0.00003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C N N N B H H H H H Cl F F -0.418689 0.002006 -0.834415 0.301014 -0.020353 -0.127158 0.207418 0.457004 0.233683 0.211734 0.236230 -0.120252 0.393277 -0.264229 -0.257270 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B Cl F F 0.262957 0.002006 -0.834415 0.301014 -0.020353 0.329846 0.087166 0.393277 -0.264229 -0.257270 -0.00000 103.881 3.734 85.605 7.657 -21.120 81.944 94.926 -0.830 86.017 8.809 -20.530 84.002 -12.3960 0.0005 0.0025 0.0027 3.2547 12.3579 27.9266 83.2258 101.5348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8690 83.2046 101.4945 109.6752 191.9340 233.2546 278.3586 282.9005 403.3269 438.4389 478.2544 538.0118 649.7288 690.1185 724.5119 778.7692 802.0826 943.3499 947.0437 1066.4460 1087.8839 1117.9474 1128.2328 1158.9249 1191.9863 1251.0879 1324.9348 1409.2082 1443.0602 1477.1966 1482.2110 1485.6212 1521.9855 1600.3490 2379.9732 3090.4492 3181.2212 3209.2440 3635.2844 11.2470 5.7819 12.6875 1.0625 5.8158 4.2960 5.3160 12.3542 9.3126 4.5740 7.8853 10.2823 4.7298 10.0554 7.6730 5.6881 1.1671 3.4097 5.8808 3.4630 1.8565 1.4314 1.6021 1.3349 5.5906 2.1556 8.3285 3.2271 2.0558 2.0766 1.0384 1.8133 1.8149 3.9280 1.0788 1.0321 1.1075 1.1066 1.0841 0.0044 0.0236 0.0770 0.0075 0.1262 0.1377 0.2427 0.5825 0.8926 0.5180 1.0626 1.7536 1.1764 2.8216 2.3730 2.0325 0.4424 1.7878 3.1076 2.3205 1.2945 1.0540 1.2015 1.0563 4.6801 1.9879 8.6140 3.7758 2.5223 2.6698 1.3442 2.3579 2.4770 5.9272 3.6004 5.8076 6.6035 6.7151 8.4411 0.0046 0.0439 6.2589 0.2637 0.1344 1.0115 4.5764 15.4562 3.9366 20.4164 0.1007 3.1297 33.0057 0.1107 0.3055 85.5199 99.7117 146.3122 118.4896 1.4097 89.3206 199.9076 179.0877 0.0037 116.9075 107.9445 20.9673 30.3926 4.0725 40.3299 22.4916 10.7390 45.3688 35.6080 409.4271 4.3572 0.6483 0.0549 194.4041 -0.02 0.08 0.09 0.02 -0.05 -0.06 0.02 -0.05 -0.05 -0.01 0.04 0.05 -0.03 0.10 0.12 -0.01 0.04 0.06 0.03 -0.08 -0.09 -0.02 0.07 0.09 -0.01 0.14 -0.04 -0.06 0.19 0.21 -0.01 -0.06 0.14 0.12 -0.38 -0.39 0.05 -0.15 -0.16 0.24 -0.11 0.37 -0.31 0.29 -0.18 0.07 -0.22 -0.25 -0.02 0.05 0.06 -0.04 0.13 0.14 0.01 -0.03 -0.03 0.00 0.01 0.01 -0.03 0.11 0.12 0.00 -0.00 -0.00 -0.03 0.14 0.15 -0.10 -0.31 -0.37 0.06 -0.22 -0.24 0.28 -0.28 -0.29 0.04 -0.11 -0.11 -0.02 0.04 0.05 0.25 0.06 -0.07 -0.22 -0.14 -0.01 -0.00 0.09 -0.10 0.14 -0.03 0.06 0.12 -0.11 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