Gaussian 16 GINC-IRENE3532 ZOUBRITL MeQCNBF2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQCNBF2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QCNBF2/Reactant/MeQCNBF2. chk=MeQCNBF2_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQCNBF2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQCNBF2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00080 0.00429 0.00946 0.01033 0.01838 0.05260 0.05889 0.05970 0.06183 0.07262 0.07538 0.08401 0.09939 0.13476 0.14269 0.14381 0.15145 0.18016 0.18206 0.19556 0.21779 0.28023 0.29206 0.33988 0.34720 0.35262 0.35968 0.37960 0.38847 0.39423 0.44130 0.45251 0.49331 0.54605 0.58311 1.27690 Linear search 1 2 0.00049770 0.00000021 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61929 2.54997 2.67719 2.57409 2.91907 2.52232 2.74865 2.43990 2.49197 2.50400 2.05416 2.05943 2.05882 2.17429 1.83631 2.30756 2.13931 1.86155 2.26683 2.15481 1.91902 2.24942 2.11467 1.89288 1.91502 2.12265 2.10038 2.06016 1.86882 1.91592 1.91371 1.92124 1.92166 1.92181 3.16011 3.14173 -0.00034 -3.14129 -3.14029 0.00194 0.00083 3.12929 3.14098 -0.01375 -0.00028 3.14072 3.14116 0.00003 0.00031 -3.14083 -0.00103 -3.13068 3.06735 -1.13057 0.98279 -0.08867 1.99660 -2.17323 0.00080 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 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 0.00001 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 -0.00001 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 -0.00002 0.00003 -0.00000 0.00000 0.00007 -0.00020 0.00003 0.00016 0.00000 -0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00010 0.00015 0.00003 0.00027 -0.00030 0.00008 -0.00016 0.00008 -0.00001 -0.00006 -0.00027 0.00020 0.00007 0.00003 -0.00000 -0.00005 -0.00000 0.00001 0.00002 -0.00019 0.00001 -0.00007 -0.00010 -0.00005 -0.00009 0.00001 -0.00009 0.00000 -0.00010 0.00010 0.00013 0.00009 0.00009 0.00005 0.00004 0.00005 0.00014 -0.00103 -0.00102 -0.00103 -0.00114 -0.00113 -0.00114 -0.00009 -0.00002 0.00003 -0.00000 0.00000 0.00007 -0.00020 0.00003 0.00016 0.00000 -0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00010 0.00015 0.00003 0.00027 -0.00030 0.00008 -0.00016 0.00008 -0.00001 -0.00006 -0.00027 0.00020 0.00007 0.00003 -0.00000 -0.00005 -0.00000 0.00001 0.00002 -0.00019 0.00001 -0.00007 -0.00010 -0.00005 -0.00009 0.00001 -0.00009 0.00000 -0.00010 0.00010 0.00013 0.00009 0.00009 0.00005 0.00004 0.00005 0.00014 -0.00103 -0.00102 -0.00103 -0.00114 -0.00113 -0.00114 -0.00009 2.61926 2.55000 2.67719 2.57409 2.91915 2.52211 2.74868 2.44006 2.49197 2.50389 2.05416 2.05943 2.05881 2.17430 1.83626 2.30746 2.13946 1.86158 2.26710 2.15451 1.91911 2.24925 2.11475 1.89287 1.91496 2.12238 2.10058 2.06022 1.86885 1.91592 1.91366 1.92124 1.92167 1.92182 3.15992 3.14174 -0.00040 -3.14139 -3.14034 0.00185 0.00084 3.12920 3.14098 -0.01384 -0.00019 3.14085 3.14126 0.00011 0.00035 -3.14079 -0.00098 -3.13054 3.06632 -1.13158 0.98176 -0.08981 1.99547 -2.17437 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001626 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.490214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 7 7 7 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 1.3861 1.3494 1.4167 1.3622 1.5447 1.3348 1.4545 1.2911 1.3187 1.3251 1.087 1.0898 1.0895 1.1506 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.2129 132.2136 122.5735 106.6587 129.88 123.4613 109.9519 128.8821 121.1618 108.454 109.7224 121.6189 120.3428 118.0384 107.0753 109.7741 109.6474 110.0787 110.1032 110.1113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 1 13 14 12 -1 181.0607 -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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0192 -179.9826 -179.9254 0.1113 0.0474 179.2949 179.965 -0.7876 -0.0162 179.9501 179.9755 0.0016 0.0175 -179.9563 -0.0592 -179.3746 175.746 -64.7768 56.3097 -5.0807 114.3966 -124.5169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 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|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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 1.10430 0.88477 0.20437 0.23190 0.20819 0.75155 0.50661 0.53440 0.48980 0.38442 0.28218 0.13908 0.07920 -0.91811 -0.05714 0.09679 0.09387 0.02179 0.01838 0.02915 0.01586 0.01116 1.10440 0.88470 0.19971 0.22440 0.21401 0.75634 0.49671 0.52372 0.50394 0.54520 0.31741 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-0.423422 0.217457 0.231040 0.217119 0.011810 -0.003382 -0.714553 -0.206698 -0.00000 alpha 35 36 37 38 39 40 41 42 43 44 O O O O O V V V V V -0.472035 -0.455580 -0.411426 -0.393148 -0.384212 -0.022840 0.026065 0.036998 0.052212 0.055288 1.577412 2.030653 1.682330 2.169705 1.516318 1.674563 1.903609 0.173598 0.478170 1.379664 5.959336879546D+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1811 3.3891 -1.2891 4.2314 -69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149 -2.2745 14.1967 -11.9221 4.2509 -6.5567 -9.8149 -544.7013 -175.7300 -251.1425 -180.1126 -58.4909 -89.1577 -231.4092 -118.5045 -100.3242 -26.7841 -3396.7411 -1341.2233 -1369.4986 -325.9661 -756.3579 -361.9518 -351.4216 -860.2057 -403.2156 -865.0751 -934.2509 -581.3106 -140.9887 -327.1251 -261.2995 0 -597.8218399 2.323E-9 2.477E-5 -1.691054,10.5548789,-8.8638249,3.160472,-4.8747613,-7.2971561 C01 [X(C4H3B1F2N4)] -0.8580986 1.3333706 -0.5071569 -0.000008962 0.000013794 0.000000792 -0.000002795 0.000030829 0.000004786 0.000004167 -0.000061424 -0.000060049 -0.000025563 0.000087225 0.000013299 0.000015770 -0.000061801 0.000016611 0.000023293 -0.000006853 0.000035845 -0.000002734 0.000008982 0.000016727 -0.000004167 0.000002310 0.000004826 -0.000001037 -0.000000649 0.000004690 -0.000001547 -0.000001296 0.000004850 -0.000006989 0.000008147 -0.000018472 -0.000001745 -0.000011005 -0.000033368 0.000004426 -0.000007681 -0.000003107 0.000007882 -0.000000578 0.000012570 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QCNBF2/Reactant/MeQCNBF2. chk=MeQCNBF2_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQCNBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQCNBF2_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 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 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0.000000 1.386067 0.000000 1.349385 2.173385 0.000000 2.198088 2.170140 1.334753 0.000000 2.204341 1.362150 2.130644 1.291140 0.000000 2.655736 1.544708 3.693745 3.645639 2.561619 0.000000 2.529927 3.604997 1.454521 2.430309 3.511164 5.093059 0.000000 3.350867 4.181334 2.055660 2.468420 3.729513 5.721622 1.087016 0.000000 2.892615 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0.00035 0.00232 0.00297 0.00663 -0.01413 0.00045 0.00495 -0.00319 -0.00847 -0.00238 -0.00052 0.00092 0.00297 0.00488 0.01281 0.00281 0.00139 0.00246 -0.00248 -0.00072 -0.00015 0.00131 -0.00465 -0.00422 -0.01229 -0.00073 -0.00096 -0.00263 0.00204 0.00056 0.00024 0.00007 0.00362 0.00429 -0.00682 0.00029 0.00308 -0.00153 -0.00542 -0.00153 -0.00045 0.00043 0.00180 0.00254 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 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 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 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 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 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|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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 1.10430 0.88477 0.20437 0.23190 0.20819 0.75155 0.50661 0.53440 0.48980 0.38442 0.28218 0.13908 0.07920 -0.91811 -0.05714 0.09679 0.09387 0.02179 0.01838 0.02915 0.01586 0.01116 1.10440 0.88470 0.19971 0.22440 0.21401 0.75634 0.49671 0.52372 0.50394 0.54520 0.31741 0.20187 0.13896 0.13718 0.04538 0.18890 0.16453 0.01968 0.01580 0.02005 0.00881 0.01010 1.09541 0.89592 0.27698 0.26112 0.24988 0.87201 0.62999 0.60206 0.58009 0.62737 0.46478 0.35472 0.29416 -0.19680 -0.04961 -0.06857 -0.16201 0.01183 0.01003 0.01506 0.00793 0.00747 1.09598 0.89536 0.23676 0.21456 0.27885 0.94036 0.54756 0.51292 0.62737 0.80131 0.35441 0.16753 0.28922 -0.20111 0.02748 0.06547 0.06082 0.01063 0.00951 0.02044 0.00985 0.01001 1.09582 0.89545 0.21492 0.26975 0.26200 0.91776 0.50808 0.60764 0.59551 0.79242 0.34120 0.32485 0.29666 -0.07969 0.00480 0.03125 -0.01917 0.01271 0.00615 0.00987 0.00956 0.01057 1.13257 0.85428 0.10940 0.17937 0.18237 0.64828 0.24814 0.32805 0.32021 0.25505 0.05447 0.02548 0.08111 -0.08811 0.00431 -0.00436 -0.01554 0.07899 0.05345 0.09903 0.04115 0.04413 1.10434 0.88492 0.21808 0.18487 0.23661 0.74011 0.52530 0.46270 0.55804 0.50197 0.28506 0.16398 0.35715 0.13811 -0.00253 -0.01230 0.01998 0.01246 0.00905 0.00431 0.01254 0.01869 0.26883 0.46512 0.02094 0.00549 0.00533 0.00339 0.01344 0.26980 0.47081 0.01807 -0.01170 0.01063 0.00332 0.00804 0.26977 0.47110 0.02713 -0.00722 0.00731 0.00932 0.00547 1.07784 0.91685 0.39800 0.37194 0.40983 1.07926 0.79671 0.76470 0.81722 0.86643 0.59290 0.45999 0.57871 -0.20256 0.02247 0.00905 0.02420 0.00059 0.00033 0.00141 0.00126 0.00106 1.07784 0.91686 0.39946 0.41493 0.36541 1.07962 0.79843 0.82276 0.75591 0.86372 0.59942 0.60919 0.43254 -0.20174 0.02644 0.02261 0.01547 0.00210 0.00117 0.00103 0.00010 0.00012 1.10456 0.88325 0.18672 0.21273 0.25871 0.78235 0.45393 0.45819 0.46962 0.36175 0.29828 0.20094 0.04582 0.49578 0.05821 0.20600 0.16758 0.02157 0.01939 0.01599 0.00573 0.00745 1.09603 0.89483 0.20981 0.23518 0.28808 0.94187 0.47882 0.51800 0.60128 0.96695 0.35895 0.34005 0.31237 0.04519 -0.02398 -0.04977 -0.04382 0.01169 0.00879 0.01018 0.00305 0.00315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B C H H H F F C N 0.887480 -0.721833 0.220189 0.024725 -0.108107 0.368175 -0.423422 0.217457 0.231040 0.217119 0.011810 -0.003382 -0.714553 -0.206698 -0.00000 alpha 35 36 37 38 39 40 41 42 43 44 O O O O O V V V V V -0.472035 -0.455580 -0.411426 -0.393148 -0.384212 -0.022840 0.026065 0.036998 0.052212 0.055288 1.577412 2.030653 1.682330 2.169705 1.516318 1.674563 1.903609 0.173598 0.478170 1.379664 5.959336879546D+02 -2.1811 3.3891 -1.2891 4.2314 -69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149 -2.2745 14.1967 -11.9221 4.2509 -6.5567 -9.8149 -544.7013 -175.7300 -251.1425 -180.1126 -58.4909 -89.1577 -231.4092 -118.5045 -100.3242 -26.7841 -3396.7411 -1341.2233 -1369.4986 -325.9661 -756.3579 -361.9518 -351.4216 -860.2057 -403.2156 -865.0751 -934.2509 -581.3106 -140.9887 -327.1251 -261.2995 GINC-IRENE3532 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-597.8218399 RMSD=2.364e-09 Dipole=-0.8580986,1.3333706,-0.5071569 Quadrupole=-1.691054,10.5548789,-8.8638249,3.160472,-4.8747613,-7.2971561 PG=C01 [X(C4H3B1F2N4)] 0 2.6683282376 1.6756388475 1.1739173647 0 3.1486881707 0.4354705597 0.78350778 0 2.0346643133 2.1675240146 0.0888551785 0 2.1102841129 1.2941358993 -0.9176445276 0 2.7715636844 0.2613570482 -0.5137641144 0 3.9567838381 -0.610245156 1.5832468723 0 1.3319982894 3.4319678626 -0.0630399743 0 1.0218141726 3.5018847479 -1.1025115973 0 0.4595218418 3.4496607453 0.5897565925 0 2.0015492684 4.2551195819 0.1841254529 0 4.3343401054 -1.7525929356 1.0433906713 0 4.2903401493 -0.3769107088 2.8442279513 0 2.7516463625 2.3869776906 2.3962569983 0 2.8080985936 2.9805753828 3.3802805119 Gaussian 16 GINC-IRENE3527 ZOUBRITL MeQCNBF2 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=300 152.87740639999998 0 1 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6161,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.619;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7329,2.4405,2.4899;2.7877,3.0224,3.4919; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQCNBF2.log nprocshared=64 mem=30GB chk=MeQCNBF2.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 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 7 7 7 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 1.3831 1.3416 1.54 1.3691 1.5361 1.3488 1.4512 1.2857 1.3228 1.3286 1.0873 1.09 1.0899 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.9169 131.9748 122.1082 106.2142 130.9216 122.864 109.6821 129.3553 120.9624 108.132 110.0548 121.5823 121.26 117.1578 106.9367 109.9702 109.9976 109.9678 109.961 109.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 1 1 13 13 14 14 12 12 -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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 2 -0.0477 -179.8807 -179.9641 0.203 0.0014 179.8293 179.9281 -0.2441 0.0804 179.9302 179.9698 -0.0062 0.1608 -179.8153 0.0489 -179.7959 -179.9897 -60.6181 60.6318 -0.1787 119.1929 -119.5573 -0.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00817 0.01615 0.01761 0.02372 0.02575 0.04861 0.05959 0.06083 0.07249 0.07640 0.07969 0.12098 0.15924 0.16032 0.16199 0.20408 0.25000 0.25010 0.25339 0.27305 0.30779 0.34806 0.34821 0.35124 0.36245 0.37311 0.39541 0.43824 0.47573 0.52851 0.57836 0.59942 0.61527 0.70858 1.29291 -4.95114830e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61929 2.54997 2.67719 2.57409 2.91907 2.52232 2.74865 2.43990 2.49197 2.50400 2.05416 2.05943 2.05882 2.17429 1.83631 2.30756 2.13931 1.86155 2.26683 2.15481 1.91902 2.24942 2.11467 1.89288 1.91502 2.12265 2.10038 2.06016 1.86882 1.91592 1.91371 1.92124 1.92166 1.92181 3.16011 3.14173 -0.00034 -3.14129 -3.14029 0.00194 0.00083 3.12929 3.14098 -0.01375 -0.00028 3.14072 3.14116 0.00003 0.00031 -3.14083 -0.00103 -3.13068 3.06735 -1.13057 0.98279 -0.08867 1.99660 -2.17323 0.00080 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 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 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00006 0.00008 -0.00002 -0.00014 -0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00019 0.00014 -0.00004 0.00019 -0.00014 -0.00007 0.00005 0.00003 0.00004 0.00003 -0.00013 0.00005 0.00008 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00000 -0.00017 0.00002 0.00004 -0.00002 -0.00003 -0.00009 0.00002 -0.00011 0.00007 -0.00005 -0.00008 -0.00003 0.00009 0.00008 0.00002 0.00001 -0.00007 0.00004 -0.00102 -0.00099 -0.00101 -0.00116 -0.00113 -0.00115 0.00010 -0.00001 0.00004 -0.00000 -0.00003 0.00003 -0.00018 0.00003 0.00017 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00006 0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00010 -0.00014 0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00008 -0.00004 0.00016 0.00014 -0.00002 -0.00001 0.00001 0.00002 0.00012 0.00009 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00018 -0.00001 0.00003 -0.00000 -0.00001 0.00008 -0.00010 0.00001 0.00003 -0.00002 -0.00008 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00013 0.00015 -0.00000 0.00016 -0.00016 0.00003 -0.00009 0.00006 -0.00000 -0.00001 -0.00017 0.00008 0.00009 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00016 0.00001 -0.00004 -0.00008 -0.00004 -0.00008 -0.00001 -0.00010 -0.00001 -0.00010 0.00008 0.00011 0.00008 0.00007 0.00004 0.00003 0.00005 0.00014 -0.00105 -0.00103 -0.00105 -0.00115 -0.00113 -0.00115 -0.00008 2.61928 2.55000 2.67719 2.57408 2.91916 2.52222 2.74865 2.43993 2.49195 2.50392 2.05416 2.05943 2.05881 2.17430 1.83629 2.30743 2.13946 1.86154 2.26699 2.15465 1.91905 2.24933 2.11473 1.89288 1.91501 2.12247 2.10046 2.06025 1.86883 1.91593 1.91366 1.92124 1.92168 1.92181 3.15994 3.14174 -0.00038 -3.14137 -3.14033 0.00186 0.00082 3.12919 3.14097 -0.01384 -0.00021 3.14083 3.14124 0.00010 0.00034 -3.14080 -0.00098 -3.13054 3.06630 -1.13160 0.98174 -0.08982 1.99547 -2.17438 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001668 0.000474 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.386661e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 7 7 7 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 1.3861 1.3494 1.4167 1.3622 1.5447 1.3348 1.4545 1.2911 1.3187 1.3251 1.087 1.0898 1.0895 1.1506 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.2129 132.2136 122.5735 106.6587 129.88 123.4613 109.9519 128.8821 121.1618 108.454 109.7224 121.6189 120.3428 118.0384 107.0753 109.7741 109.6474 110.0787 110.1032 110.1113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 1 13 14 12 -1 181.0607 -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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0192 -179.9826 -179.9254 0.1113 0.0474 179.2949 179.965 -0.7876 -0.0162 179.9501 179.9755 0.0016 0.0175 -179.9563 -0.0592 -179.3746 175.746 -64.7768 56.3097 -5.0807 114.3966 -124.5169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 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 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6602,1.668,1.1596;3.1532,.4331,.7789;2.035,2.1631,.0808;2.1252,1.2852,-.9392;2.7851,.261,-.5285;3.9542,-.6162,1.5643;1.3365,3.425,-.0798;.9676,3.455,-1.1021;.5017,3.4799,.6189;2.0216,4.2548,.0931;4.3371,-1.7539,1.0088;4.2915,-.4175,2.834;2.7329,2.4405,2.4899;2.7877,3.0224,3.4919; 0.000000 1.383119 0.000000 1.341581 2.174997 0.000000 2.199530 2.175993 1.348782 0.000000 2.201148 1.369125 2.133479 1.285742 0.000000 2.656263 1.536051 3.688970 3.637094 2.552721 0.000000 2.524913 3.604052 1.451243 2.437088 3.508642 5.087869 0.000000 3.342676 4.176952 2.051238 2.464652 3.719379 5.709995 1.087265 0.000000 2.869554 4.042164 2.091566 3.143312 4.109967 5.439797 1.089979 1.783145 0.000000 2.870011 4.044336 2.091837 3.145634 4.113387 5.442997 1.089890 1.782997 1.785220 0.000000 3.813721 2.497504 4.637219 4.233637 2.971873 1.322796 6.083565 6.553032 6.500417 6.504251 0.000000 3.132796 2.498557 4.396795 4.672232 3.746518 1.328629 5.655736 6.444995 5.870219 5.873367 2.262618 0.000000 1.540000 2.670904 2.523433 3.669161 3.723383 3.419269 3.085789 4.128872 3.091750 3.089054 4.728679 3.273571 0.000000 2.700000 3.768052 3.597284 4.805346 4.877372 4.279627 3.876144 4.960265 3.699819 3.695600 5.601762 3.811507 1.160000 0.000000 1.6171766 0.9064900 0.5830360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; 0.000000 1.386067 0.000000 1.349385 2.173385 0.000000 2.198088 2.170140 1.334753 0.000000 2.204341 1.362150 2.130644 1.291140 0.000000 2.655736 1.544708 3.693745 3.645639 2.561619 0.000000 2.529927 3.604997 1.454521 2.430309 3.511164 5.093059 0.000000 3.350867 4.181334 2.055660 2.468420 3.729513 5.721622 1.087016 0.000000 2.892615 4.044069 2.091853 3.105408 4.090058 5.449835 1.089803 1.784004 0.000000 2.842183 4.032977 2.090031 3.161194 4.126756 5.426993 1.089481 1.784006 1.786379 0.000000 3.813844 2.502185 4.644025 4.251428 2.987138 1.318693 6.092447 6.571701 6.502572 6.501758 0.000000 3.103840 2.491967 4.376563 4.657974 3.740345 1.325058 5.631301 6.426902 5.865190 5.811232 2.266595 0.000000 1.416707 2.562612 2.426175 3.547900 3.603732 3.331169 3.025813 4.059152 3.105893 2.991007 4.633704 3.194892 0.000000 2.567184 3.651957 3.477461 4.669388 4.749639 4.176458 3.773471 4.853658 3.677347 3.534175 5.494848 3.709057 1.150586 0.000000 1.7004330 0.9108146 0.5953687 -14.48172 -10.41867 -10.38156 -10.35880 -10.34672 -6.98500 -1.36099 -1.33159 -1.25713 -1.07191 -1.04894 -0.96168 -0.87479 -0.79092 -0.75657 -0.69873 -0.68173 -0.64464 -0.63176 -0.62701 -0.59928 -0.59596 -0.54408 -0.54050 -0.53913 -0.52985 -0.51640 -0.49801 -0.48754 -0.47174 -0.45812 -0.41386 -0.39441 -0.38836 -0.01890 0.02490 0.03666 0.05207 0.05338 0.06855 0.07104 0.08113 0.08172 0.08468 0.10409 0.11182 0.11257 0.12795 0.13567 0.13734 0.14579 0.15094 0.16080 0.16259 0.17206 0.18427 0.18596 0.19152 0.19204 0.20053 0.20272 0.20543 0.22757 0.23146 0.23488 0.24881 0.25027 0.26669 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0.11222 -0.00268 0.03041 0.04781 -2.73018 3.74483 -0.26797 0.01967 -0.00145 0.00717 0.00914 -0.01570 0.02194 0.00277 0.00727 0.00733 0.03128 0.01385 -0.00102 -0.01168 0.00672 0.02492 -0.03411 -0.00470 0.00250 0.00861 0.02331 -0.01165 0.00124 -0.00354 -0.00649 0.00687 -0.01052 0.00002 0.00791 -0.01569 -0.01865 0.01258 -0.00137 0.00172 0.00626 -0.00700 0.00740 0.00492 -0.00304 0.01130 0.01867 0.00787 -0.00099 -0.00676 0.00344 0.01660 -0.02131 -0.00568 -0.00070 0.00543 0.01048 -0.00047 0.00471 -0.00002 -0.00025 0.00000 0.00005 -0.00001 -0.00927 0.00503 -0.00215 -0.00075 0.00751 -0.00003 -0.00035 0.00000 0.00009 -0.00002 -0.01505 0.00801 -0.00346 0.09976 -0.00424 -0.04919 0.02982 0.09719 -0.10719 -0.02430 0.00134 0.04145 0.09205 -0.14307 -0.01365 -0.02291 -0.04076 0.04846 -0.05411 -0.01316 0.00015 -0.05701 -0.13050 0.08016 -0.03017 0.01650 0.02844 -0.03482 0.03891 0.00947 0.00010 0.03525 0.07295 0.00242 -0.01935 0.00005 -0.00004 0.00005 -0.00030 -0.00005 0.04291 -0.01747 0.00893 0.15030 -0.00592 -0.07292 0.04470 0.14426 -0.15760 -0.03613 0.00173 0.06159 0.13676 -0.21546 -0.01894 -0.03397 -0.06144 0.07197 -0.07952 -0.01957 0.00216 -0.08672 -0.19228 0.12096 -0.04190 0.02444 0.04214 -0.05164 0.05719 0.01407 0.00202 0.04926 0.11059 -0.00674 -0.08342 0.00065 0.03133 -0.00124 0.00035 0.00222 0.20438 -0.27395 0.10443 0.11063 -0.00403 -0.06062 0.03509 0.12109 -0.20137 -0.04955 0.00203 0.09138 0.19742 -0.15725 -0.00494 -0.02819 -0.05237 0.06042 -0.10196 -0.02703 -0.03317 -0.06930 -0.30237 0.09072 -0.01721 0.02008 0.02735 -0.04313 0.07308 0.01886 -0.04786 0.15802 0.12519 -0.02575 -0.06354 -0.00161 0.04678 0.00146 0.00350 0.00871 0.00306 -0.46385 0.36975 -0.02183 0.00045 0.00048 -0.00663 0.00527 -0.07819 -0.03658 0.02661 0.05076 0.06001 0.03884 0.01348 -0.00018 -0.00453 0.00341 -0.03977 -0.01655 0.16126 -0.14832 -0.10659 -0.00759 0.01934 0.00090 -0.02424 -0.00293 0.02544 0.01139 0.32039 -0.05186 0.01349 -0.01870 0.00250 -0.00293 -0.00457 0.00536 0.00148 0.00035 0.00232 0.00297 0.00663 -0.01413 0.00045 0.00495 -0.00319 -0.00847 -0.00238 -0.00052 0.00092 0.00297 0.00488 0.01281 0.00281 0.00139 0.00246 -0.00248 -0.00072 -0.00015 0.00131 -0.00465 -0.00422 -0.01229 -0.00073 -0.00096 -0.00263 0.00204 0.00056 0.00024 0.00007 0.00362 0.00429 -0.00682 0.00029 0.00308 -0.00153 -0.00542 -0.00153 -0.00045 0.00043 0.00180 0.00254 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 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 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 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 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 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|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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 1.10430 0.88477 0.20437 0.23190 0.20819 0.75155 0.50661 0.53440 0.48980 0.38442 0.28218 0.13908 0.07920 -0.91811 -0.05714 0.09679 0.09387 0.02179 0.01838 0.02915 0.01586 0.01116 1.10440 0.88470 0.19971 0.22440 0.21401 0.75634 0.49671 0.52372 0.50394 0.54520 0.31741 0.20187 0.13896 0.13718 0.04538 0.18890 0.16453 0.01968 0.01580 0.02005 0.00881 0.01010 1.09541 0.89592 0.27698 0.26112 0.24988 0.87201 0.62999 0.60206 0.58009 0.62737 0.46478 0.35472 0.29416 -0.19680 -0.04961 -0.06857 -0.16201 0.01183 0.01003 0.01506 0.00793 0.00747 1.09598 0.89536 0.23676 0.21456 0.27885 0.94036 0.54756 0.51292 0.62737 0.80131 0.35441 0.16753 0.28922 -0.20111 0.02748 0.06547 0.06082 0.01063 0.00951 0.02044 0.00985 0.01001 1.09582 0.89545 0.21492 0.26975 0.26200 0.91776 0.50808 0.60764 0.59551 0.79242 0.34120 0.32485 0.29666 -0.07969 0.00480 0.03125 -0.01917 0.01271 0.00615 0.00987 0.00956 0.01057 1.13257 0.85428 0.10940 0.17937 0.18237 0.64828 0.24814 0.32805 0.32021 0.25505 0.05447 0.02548 0.08111 -0.08811 0.00431 -0.00436 -0.01554 0.07899 0.05345 0.09903 0.04115 0.04413 1.10434 0.88492 0.21808 0.18487 0.23661 0.74011 0.52530 0.46270 0.55804 0.50197 0.28506 0.16398 0.35715 0.13811 -0.00253 -0.01230 0.01998 0.01246 0.00905 0.00431 0.01254 0.01869 0.26883 0.46512 0.02094 0.00549 0.00533 0.00339 0.01344 0.26980 0.47081 0.01806 -0.01170 0.01063 0.00332 0.00804 0.26977 0.47110 0.02713 -0.00722 0.00731 0.00932 0.00547 1.07784 0.91685 0.39800 0.37194 0.40983 1.07926 0.79671 0.76470 0.81722 0.86643 0.59290 0.45999 0.57871 -0.20256 0.02247 0.00905 0.02420 0.00059 0.00033 0.00141 0.00126 0.00106 1.07784 0.91686 0.39946 0.41493 0.36541 1.07962 0.79843 0.82276 0.75591 0.86372 0.59942 0.60919 0.43254 -0.20174 0.02644 0.02261 0.01547 0.00210 0.00117 0.00103 0.00010 0.00012 1.10456 0.88325 0.18672 0.21273 0.25871 0.78235 0.45393 0.45819 0.46962 0.36175 0.29828 0.20094 0.04582 0.49578 0.05821 0.20600 0.16758 0.02157 0.01939 0.01599 0.00573 0.00745 1.09603 0.89483 0.20981 0.23518 0.28808 0.94187 0.47882 0.51800 0.60128 0.96695 0.35895 0.34005 0.31237 0.04519 -0.02398 -0.04977 -0.04382 0.01169 0.00879 0.01018 0.00305 0.00315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B C H H H F F C N 0.887480 -0.721833 0.220189 0.024725 -0.108107 0.368175 -0.423422 0.217457 0.231040 0.217119 0.011810 -0.003382 -0.714553 -0.206698 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 35 36 37 38 39 40 41 42 43 44 O O O O O V V V V V -0.472035 -0.455580 -0.411426 -0.393148 -0.384212 -0.022840 0.026065 0.036998 0.052212 0.055288 1.577412 2.030652 1.682330 2.169705 1.516318 1.674563 1.903609 0.173598 0.478170 1.379663 5.959336879748D+02 -2.1811 3.3891 -1.2891 4.2314 -69.0544 -52.5832 -78.7020 4.2509 -6.5567 -9.8149 -2.2745 14.1967 -11.9221 4.2509 -6.5567 -9.8149 -544.7013 -175.7300 -251.1425 -180.1126 -58.4909 -89.1577 -231.4092 -118.5045 -100.3241 -26.7841 -3396.7411 -1341.2232 -1369.4985 -325.9661 -756.3579 -361.9518 -351.4216 -860.2057 -403.2155 -865.0751 -934.2509 -581.3106 -140.9886 -327.1251 -261.2994 0 -597.8218399 5.779E-9 2.477E-5 -1.6910553,10.5548792,-8.8638239,3.1604722,-4.8747605,-7.2971544 C01 [X(C4H3B1F2N4)] -0.8580986 1.3333707 -0.5071568 -0.000008963 0.000013807 0.000000816 -0.000002800 0.000030803 0.000004746 0.000004166 -0.000061427 -0.000060049 -0.000025565 0.000087219 0.000013291 0.000015785 -0.000061794 0.000016629 0.000023294 -0.000006851 0.000035847 -0.000002737 0.000008989 0.000016727 -0.000004168 0.000002308 0.000004823 -0.000001038 -0.000000649 0.000004694 -0.000001544 -0.000001294 0.000004850 -0.000006989 0.000008145 -0.000018475 -0.000001744 -0.000011005 -0.000033364 0.000004421 -0.000007680 -0.000003116 0.000007882 -0.000000570 0.000012581 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; Gaussian 16 GINC-IRENE3527 ZOUBRITL MeQCNBF2 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 0 152.87740639999998 AuxInfo=1/0/N:7,13,1,2,6,11,12,14,5,4,3/E:(6,7)/CRV:2.2,3.3,4.3,8.1,9.2,10.2/rA:14nC3C3NN2N2BCHHHFFC2N1/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;/rC:2.6683,1.6756,1.1739;3.1487,.4355,.7835;2.0347,2.1675,.0889;2.1103,1.2941,-.9176;2.7716,.2614,-.5138;3.9568,-.6102,1.5832;1.332,3.432,-.063;1.0218,3.5019,-1.1025;.4595,3.4497,.5898;2.0015,4.2551,.1841;4.3343,-1.7526,1.0434;4.2903,-.3769,2.8442;2.7516,2.387,2.3963;2.8081,2.9806,3.3803; MeQCNBF2 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 1 1 1 2 2 3 3 4 6 6 7 7 7 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 1.3861 1.3494 1.4167 1.3622 1.5447 1.3348 1.4545 1.2911 1.3187 1.3251 1.087 1.0898 1.0895 1.1506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.2129 132.2136 122.5735 106.6587 129.88 123.4613 109.9519 128.8821 121.1618 108.454 109.7224 121.6189 120.3428 118.0384 107.0753 109.7741 109.6474 110.0787 110.1032 110.1113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 1 1 13 13 14 14 12 12 -1 -2 181.0607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 2 -0.0192 -179.9826 -179.9254 0.1113 0.0474 179.2949 179.965 -0.7876 -0.0162 179.9501 179.9755 0.0016 0.0175 -179.9563 -0.0592 -179.3746 175.746 -64.7768 56.3097 -5.0807 114.3966 -124.5169 0.0459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00429 0.00946 0.01033 0.01838 0.05260 0.05889 0.05970 0.06183 0.07262 0.07538 0.08401 0.09939 0.13476 0.14269 0.14381 0.15145 0.18016 0.18206 0.19556 0.21779 0.28023 0.29206 0.33988 0.34720 0.35262 0.35968 0.37960 0.38847 0.39423 0.44130 0.45251 0.49331 0.54605 0.58311 1.27690 Angle between quadratic step and forces= 75.91 degrees. 1 2 0.00049745 0.00000021 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.61929 2.54997 2.67719 2.57409 2.91907 2.52232 2.74865 2.43990 2.49197 2.50400 2.05416 2.05943 2.05882 2.17429 1.83631 2.30756 2.13931 1.86155 2.26683 2.15481 1.91902 2.24942 2.11467 1.89288 1.91502 2.12265 2.10038 2.06016 1.86882 1.91592 1.91371 1.92124 1.92166 1.92181 3.16011 3.14173 -0.00034 -3.14129 -3.14029 0.00194 0.00083 3.12929 3.14098 -0.01375 -0.00028 3.14072 3.14116 0.00003 0.00031 -3.14083 -0.00103 -3.13068 3.06735 -1.13057 0.98279 -0.08867 1.99660 -2.17323 0.00080 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 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 0.00001 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 -0.00001 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 -0.00002 0.00003 -0.00000 0.00000 0.00007 -0.00020 0.00003 0.00016 0.00000 -0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00010 0.00015 0.00003 0.00027 -0.00030 0.00008 -0.00016 0.00008 -0.00001 -0.00006 -0.00027 0.00020 0.00007 0.00003 -0.00000 -0.00005 -0.00000 0.00001 0.00002 -0.00019 0.00001 -0.00007 -0.00010 -0.00005 -0.00009 0.00001 -0.00009 0.00000 -0.00010 0.00010 0.00013 0.00009 0.00009 0.00005 0.00004 0.00005 0.00014 -0.00103 -0.00102 -0.00103 -0.00114 -0.00112 -0.00114 -0.00009 -0.00002 0.00003 -0.00000 0.00000 0.00007 -0.00020 0.00003 0.00016 0.00000 -0.00010 0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00010 0.00015 0.00003 0.00027 -0.00030 0.00008 -0.00016 0.00008 -0.00001 -0.00006 -0.00027 0.00020 0.00007 0.00003 -0.00000 -0.00005 -0.00000 0.00001 0.00002 -0.00019 0.00001 -0.00007 -0.00010 -0.00005 -0.00009 0.00001 -0.00009 0.00000 -0.00010 0.00010 0.00013 0.00009 0.00009 0.00005 0.00004 0.00005 0.00014 -0.00103 -0.00102 -0.00103 -0.00114 -0.00112 -0.00114 -0.00009 2.61926 2.55000 2.67719 2.57409 2.91915 2.52211 2.74868 2.44006 2.49197 2.50389 2.05416 2.05943 2.05881 2.17430 1.83626 2.30746 2.13946 1.86158 2.26710 2.15451 1.91911 2.24925 2.11475 1.89287 1.91496 2.12238 2.10058 2.06022 1.86885 1.91592 1.91366 1.92124 1.92167 1.92182 3.15992 3.14174 -0.00040 -3.14139 -3.14034 0.00185 0.00084 3.12920 3.14098 -0.01384 -0.00019 3.14085 3.14126 0.00011 0.00035 -3.14079 -0.00098 -3.13054 3.06632 -1.13158 0.98176 -0.08981 1.99547 -2.17437 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.001626 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.489126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 7 7 7 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 1.3861 1.3494 1.4167 1.3622 1.5447 1.3348 1.4545 1.2911 1.3187 1.3251 1.087 1.0898 1.0895 1.1506 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 105.2129 132.2136 122.5735 106.6587 129.88 123.4613 109.9519 128.8821 121.1618 108.454 109.7224 121.6189 120.3428 118.0384 107.0753 109.7741 109.6474 110.0787 110.1032 110.1113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 1 13 14 12 -1 181.0607 -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 3 3 13 13 2 2 13 13 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0192 -179.9826 -179.9254 0.1113 0.0474 179.2949 179.965 -0.7876 -0.0162 179.9501 179.9755 0.0016 0.0175 -179.9563 -0.0592 -179.3746 175.746 -64.7768 56.3097 -5.0807 114.3966 -124.5169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.386067 0.000000 1.349385 2.173385 0.000000 2.198088 2.170140 1.334753 0.000000 2.204341 1.362150 2.130644 1.291140 0.000000 2.655736 1.544708 3.693745 3.645639 2.561619 0.000000 2.529927 3.604997 1.454521 2.430309 3.511164 5.093059 0.000000 3.350867 4.181334 2.055660 2.468420 3.729513 5.721622 1.087016 0.000000 2.892615 4.044069 2.091853 3.105408 4.090058 5.449835 1.089803 1.784004 0.000000 2.842183 4.032977 2.090031 3.161194 4.126756 5.426993 1.089481 1.784006 1.786379 0.000000 3.813844 2.502185 4.644025 4.251428 2.987138 1.318693 6.092447 6.571701 6.502572 6.501758 0.000000 3.103840 2.491967 4.376563 4.657974 3.740345 1.325058 5.631301 6.426902 5.865190 5.811232 2.266595 0.000000 1.416707 2.562612 2.426175 3.547900 3.603732 3.331169 3.025813 4.059152 3.105893 2.991007 4.633704 3.194892 0.000000 2.567184 3.651957 3.477461 4.669388 4.749639 4.176458 3.773471 4.853658 3.677347 3.534175 5.494848 3.709057 1.150586 0.000000 1.7004330 0.9108146 0.5953687 1 -597.821839910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=1284939472. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.94D-14 2.22D-09 XBig12= 4.37D+01 3.34D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.94D-14 2.22D-09 XBig12= 6.81D+00 4.03D-01. 42 vectors produced by pass 2 Test12= 1.94D-14 2.22D-09 XBig12= 2.89D-01 8.32D-02. 42 vectors produced by pass 3 Test12= 1.94D-14 2.22D-09 XBig12= 3.52D-03 9.71D-03. 42 vectors produced by pass 4 Test12= 1.94D-14 2.22D-09 XBig12= 4.24D-05 1.00D-03. 42 vectors produced by pass 5 Test12= 1.94D-14 2.22D-09 XBig12= 3.88D-07 8.12D-05. 42 vectors produced by pass 6 Test12= 1.94D-14 2.22D-09 XBig12= 3.53D-09 7.87D-06. 24 vectors produced by pass 7 Test12= 1.94D-14 2.22D-09 XBig12= 2.55D-11 5.75D-07. 3 vectors produced by pass 8 Test12= 1.94D-14 2.22D-09 XBig12= 1.65D-13 3.50D-08. 2 vectors produced by pass 9 Test12= 1.94D-14 2.22D-09 XBig12= 9.44D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 323 with 45 vectors. Isotropic polarizability for W= 0.000000 91.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 35 36 37 38 39 40 41 42 43 44 O O O O O V V V V V -0.472035 -0.455580 -0.411426 -0.393148 -0.384212 -0.022840 0.026065 0.036998 0.052212 0.055288 1.577412 2.030653 1.682330 2.169705 1.516318 1.674563 1.903608 0.173598 0.478172 1.379662 5.959336882203D+02 PT13756.300S Fri Mar 5 11:41:53 2021 -14.47642 -10.40344 -10.36818 -10.35869 -10.34632 -6.98566 -1.36326 -1.33457 -1.25820 -1.07221 -1.05093 -0.96609 -0.87562 -0.80342 -0.76491 -0.69975 -0.68569 -0.64719 -0.63307 -0.62969 -0.60131 -0.59649 -0.54613 -0.54078 -0.53915 -0.53191 -0.51610 -0.49646 -0.49540 -0.47204 -0.45558 -0.41143 -0.39315 -0.38421 -0.02284 0.02606 0.03700 0.05221 0.05529 0.06905 0.07110 0.08109 0.08258 0.08496 0.10622 0.11253 0.12073 0.12795 0.13569 0.14128 0.14599 0.15611 0.16316 0.16822 0.17242 0.18435 0.18870 0.19561 0.19704 0.20259 0.20761 0.22270 0.23164 0.23536 0.23815 0.24928 0.25154 0.26791 0.27330 0.28314 0.28436 0.29797 0.30248 0.30840 0.32369 0.32711 0.33369 0.33689 0.34534 0.35151 0.35920 0.36336 0.36626 0.37440 0.37877 0.38360 0.39177 0.41748 0.42169 0.42866 0.44347 0.45046 0.45353 0.47457 0.50768 0.51731 0.52355 0.52687 0.53872 0.57016 0.58347 0.60637 0.61438 0.63334 0.65960 0.66559 0.68431 0.68936 0.69342 0.70727 0.73324 0.74606 0.76536 0.78941 0.82408 0.84892 0.85622 0.86516 0.89257 0.89902 0.91573 0.92742 0.93416 0.94329 0.95644 0.98362 0.99166 1.00444 1.00843 1.03373 1.05263 1.05827 1.08150 1.09907 1.11075 1.17457 1.21131 1.23594 1.27283 1.28158 1.29246 1.32145 1.34491 1.36076 1.36320 1.38393 1.40155 1.41309 1.42695 1.45636 1.49026 1.49398 1.52117 1.53857 1.55190 1.56603 1.60750 1.61565 1.62827 1.64935 1.67494 1.68270 1.70450 1.73189 1.77131 1.79540 1.84485 1.85652 1.91079 1.95332 1.97236 2.01730 2.07232 2.08621 2.09657 2.14037 2.14594 2.15907 2.17905 2.19409 2.21606 2.23623 2.34111 2.34611 2.37798 2.44750 2.45592 2.49436 2.53303 2.59183 2.61074 2.61664 2.64918 2.67853 2.70488 2.73996 2.79639 2.80120 2.81986 2.83811 2.91669 2.94397 2.99315 3.02584 3.04824 3.05911 3.07959 3.10383 3.19394 3.20537 3.26121 3.31132 3.49089 3.59806 3.74378 3.76303 3.79105 3.82547 3.84834 3.86102 3.86251 3.90356 3.92705 4.00958 4.02668 4.04386 4.06800 4.07271 4.08217 4.11337 4.13078 4.14185 4.28282 4.36666 4.57073 4.64990 4.69974 4.72862 4.90922 5.08448 5.73980 6.36473 6.38432 6.40336 6.49665 6.52491 6.74278 14.75939 23.80697 24.04184 24.15201 24.62071 35.52221 35.62488 35.76103 36.00671 66.91345 66.92595 35 36 37 38 39 40 41 42 43 44 O|O|O|O|O|V|V|V|V|V -0.47204 -0.45558 -0.41143 -0.39315 -0.38421 -0.02284 0.02606 0.03700 0.05221 0.05529 0.00139 -0.02179 0.00000 0.00595 0.00000 -0.00004 -0.00007 -0.00973 0.00154 -0.00569 0.00238 -0.03548 -0.00001 0.00965 0.00001 -0.00007 -0.00012 -0.01652 0.00261 -0.00947 -0.01182 0.00489 0.05047 -0.03113 -0.11867 0.11574 0.00273 -0.00106 -0.01127 -0.01196 0.01968 -0.04104 0.02417 0.05426 -0.05923 0.05804 0.00132 0.00709 0.00631 0.01425 -0.00511 -0.04339 -0.01737 -0.01421 0.04256 -0.04199 -0.00122 0.00735 -0.02313 -0.01334 -0.00415 0.10952 0.00010 -0.02755 -0.00014 0.00040 0.00007 0.06891 -0.01718 0.02518 -0.01787 0.00172 0.08254 -0.04654 -0.19266 0.18290 -0.00003 0.00067 -0.01453 -0.01714 0.02908 -0.05995 0.03973 0.08208 -0.09614 0.09146 -0.00006 0.00499 -0.00045 0.01974 -0.00857 -0.07848 -0.02854 -0.02042 0.06900 -0.06623 -0.00049 0.00989 -0.04059 -0.02151 0.00290 0.28226 0.00107 -0.08701 0.00261 -0.00520 0.00796 -0.02198 -0.06467 0.10685 -0.00308 0.01065 0.06885 -0.07213 -0.19292 0.32143 0.02310 -0.02937 -0.14173 -0.16568 0.03410 -0.03732 0.03271 0.07295 -0.09450 0.15996 0.01652 -0.00377 0.59332 0.08669 0.03872 -0.02195 -0.02407 -0.10344 0.07008 -0.11661 -0.01808 -0.08557 0.42938 -0.33236 -0.89264 -0.20755 -0.00219 0.43093 0.01325 0.08075 0.24997 -9.02579 -8.75610 4.01841 -0.19480 0.02624 0.05207 -0.07670 -0.04720 0.27471 0.15019 -0.46761 -1.68435 -0.50700 0.57100 0.02348 0.00702 0.14921 -0.00966 0.13268 0.09550 -1.75300 10.19569 -0.58595 0.24710 0.10203 -0.02652 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0.00043 0.00180 0.00254 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 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 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 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 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 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 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|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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 1.10430 0.88477 0.20437 0.23190 0.20819 0.75155 0.50661 0.53440 0.48980 0.38442 0.28218 0.13908 0.07920 -0.91811 -0.05714 0.09679 0.09387 0.02179 0.01838 0.02915 0.01586 0.01116 1.10440 0.88470 0.19971 0.22440 0.21401 0.75634 0.49671 0.52372 0.50394 0.54520 0.31741 0.20187 0.13896 0.13718 0.04538 0.18890 0.16453 0.01968 0.01580 0.02005 0.00881 0.01010 1.09541 0.89592 0.27698 0.26112 0.24988 0.87201 0.62999 0.60206 0.58009 0.62737 0.46478 0.35472 0.29416 -0.19680 -0.04961 -0.06857 -0.16201 0.01183 0.01003 0.01506 0.00793 0.00747 1.09598 0.89536 0.23676 0.21456 0.27885 0.94036 0.54756 0.51292 0.62737 0.80131 0.35441 0.16753 0.28922 -0.20111 0.02748 0.06547 0.06082 0.01063 0.00951 0.02044 0.00985 0.01001 1.09582 0.89545 0.21492 0.26975 0.26200 0.91776 0.50808 0.60764 0.59551 0.79242 0.34120 0.32485 0.29666 -0.07969 0.00480 0.03125 -0.01917 0.01271 0.00615 0.00987 0.00956 0.01057 1.13257 0.85428 0.10940 0.17937 0.18237 0.64828 0.24814 0.32805 0.32021 0.25505 0.05447 0.02548 0.08111 -0.08811 0.00431 -0.00436 -0.01554 0.07899 0.05345 0.09903 0.04115 0.04413 1.10434 0.88492 0.21808 0.18487 0.23661 0.74011 0.52530 0.46270 0.55804 0.50197 0.28506 0.16398 0.35715 0.13811 -0.00253 -0.01230 0.01998 0.01246 0.00905 0.00431 0.01254 0.01869 0.26883 0.46512 0.02094 0.00549 0.00533 0.00339 0.01344 0.26980 0.47081 0.01807 -0.01170 0.01063 0.00332 0.00804 0.26977 0.47110 0.02713 -0.00722 0.00731 0.00932 0.00547 1.07784 0.91685 0.39800 0.37194 0.40983 1.07926 0.79671 0.76470 0.81722 0.86643 0.59290 0.45999 0.57871 -0.20256 0.02247 0.00905 0.02420 0.00059 0.00033 0.00141 0.00126 0.00106 1.07784 0.91686 0.39946 0.41493 0.36541 1.07962 0.79843 0.82276 0.75591 0.86372 0.59942 0.60919 0.43254 -0.20174 0.02644 0.02261 0.01547 0.00210 0.00117 0.00103 0.00010 0.00012 1.10456 0.88325 0.18672 0.21273 0.25871 0.78235 0.45393 0.45819 0.46962 0.36175 0.29828 0.20094 0.04582 0.49578 0.05821 0.20600 0.16758 0.02157 0.01939 0.01599 0.00573 0.00745 1.09603 0.89483 0.20981 0.23518 0.28808 0.94187 0.47882 0.51800 0.60128 0.96695 0.35895 0.34005 0.31237 0.04519 -0.02398 -0.04977 -0.04382 0.01169 0.00879 0.01018 0.00305 0.00315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B C H H H F F C N 0.887480 -0.721832 0.220189 0.024725 -0.108107 0.368175 -0.423422 0.217457 0.231040 0.217119 0.011810 -0.003382 -0.714553 -0.206697 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 C C N N N B C F F C N 0.887480 -0.721832 0.220189 0.024725 -0.108107 0.368175 0.242193 0.011810 -0.003382 -0.714553 -0.206697 0.00000 66.781 -18.430 100.633 11.736 15.248 107.089 66.957 -13.804 97.298 10.159 18.958 111.102 -6.8947 0.0010 0.0011 0.0011 14.6591 17.1912 53.9789 96.0234 103.1974 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 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 53.9429 96.0167 103.1038 108.6082 154.9497 188.3461 266.1106 318.5487 334.6901 420.3083 499.1018 575.7751 594.6826 636.4107 645.5522 700.6025 760.3359 782.9003 1045.5085 1063.8396 1154.9025 1194.3925 1255.2610 1290.2658 1348.4047 1369.7145 1430.3065 1452.7413 1487.3312 1499.6543 1528.4341 1602.2746 2396.8443 3082.1937 3168.9494 3199.8481 17.5791 14.8439 2.7474 1.2455 6.4241 11.8280 5.0541 5.7014 9.6128 8.3196 11.2263 10.5727 8.2629 11.4779 10.8538 10.9990 12.2772 6.7568 2.7604 5.5045 1.3224 6.0783 9.9128 4.4751 10.3521 11.6606 9.5427 1.3341 1.0389 1.1739 4.0316 9.3325 12.6572 1.0327 1.1074 1.1055 0.0301 0.0806 0.0172 0.0087 0.0909 0.2472 0.2109 0.3409 0.6344 0.8659 1.6477 2.0651 1.7217 2.7390 2.6650 3.1809 4.1818 2.4401 1.7778 3.6705 1.0392 5.1089 9.2027 4.3895 11.0897 12.8894 11.5022 1.6589 1.3541 1.5554 5.5491 14.1163 42.8419 5.7802 6.5520 6.6691 0.0885 0.8430 4.4569 0.4466 9.4534 16.6176 4.0766 5.9881 9.9792 3.7968 0.0824 9.4282 10.4027 45.2051 9.8258 3.5065 16.6859 15.1147 30.0370 81.4525 0.1046 158.6986 105.9613 22.8514 40.4464 406.6793 121.4967 6.2593 20.8040 13.3382 169.0577 128.0208 36.1343 10.4355 2.5891 0.0431 0.00 0.00 0.00 0.04 0.02 -0.01 0.05 0.02 -0.02 0.12 0.06 -0.04 0.11 0.05 -0.04 0.03 0.02 -0.01 0.01 0.01 -0.00 0.07 0.04 -0.02 -0.02 -0.05 -0.05 -0.03 0.02 0.07 -0.50 -0.25 0.18 0.56 0.28 -0.20 -0.15 -0.07 0.05 -0.31 -0.15 0.11 0.02 0.06 0.10 0.07 0.05 0.17 0.03 -0.02 0.06 0.08 -0.05 0.10 0.10 -0.01 0.17 0.05 -0.11 -0.00 -0.04 -0.06 -0.00 0.01 -0.11 -0.02 -0.07 -0.10 -0.04 -0.10 -0.02 0.01 -0.12 -0.03 -0.30 0.19 -0.43 0.01 -0.10 0.25 0.00 -0.31 0.55 -0.17 -0.03 -0.02 0.02 -0.10 -0.05 0.04 -0.00 -0.00 0.00 -0.06 -0.03 0.03 -0.12 -0.06 0.05 0.01 -0.00 -0.00 0.21 0.11 -0.07 -0.10 -0.08 0.00 0.42 0.44 0.19 0.45 0.03 -0.48 0.09 0.04 -0.04 0.07 0.02 -0.02 -0.06 -0.02 0.02 -0.12 -0.03 0.03 -0.02 -0.01 0.01 -0.06 -0.03 0.02 0.01 0.01 -0.00 -0.02 -0.01 0.01 -0.06 -0.03 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