Gaussian 16 GINC-IRENE3558 ZOUBRITL MeQMeBF2_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 0 0 138.8707064 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;s13;/rC:2.6513,1.6715,1.1823;3.0954,.4159,.7932;2.0837,2.1758,.0727;2.161,1.3003,-.9537;2.7629,.2504,-.5281;3.83,-.6596,1.5962;1.4547,3.4683,-.1101;1.0957,3.5139,-1.1357;.6152,3.5785,.5775;2.178,4.2669,.0611;4.1918,-1.8204,1.0689;4.1434,-.4716,2.8811;2.7113,2.4163,2.4681;3.2245,1.8241,3.2228;3.2466,3.3616,2.345;1.7057,2.6447,2.8312; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQMeBF2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QMeBF2/Reactant/MeQMeBF2. chk=MeQMeBF2_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 MeQMeBF2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQMeBF2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00071 0.00486 0.00878 0.00944 0.01358 0.04477 0.05615 0.05641 0.05939 0.05958 0.06245 0.07237 0.11177 0.12530 0.13393 0.14127 0.14809 0.14826 0.15400 0.17495 0.17973 0.19308 0.19630 0.22526 0.27617 0.29682 0.32502 0.33828 0.34275 0.34355 0.34648 0.35206 0.35546 0.35997 0.37304 0.38378 0.43873 0.44620 0.47531 0.54573 0.59766 -3.63463622e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2.62216 2.54026 2.81026 2.59351 2.89158 2.55383 2.73840 2.42420 2.50441 2.52443 2.05519 2.06124 2.06156 2.05597 2.06593 2.06603 1.81640 2.32218 2.14461 1.87707 2.26846 2.13765 1.93883 2.24221 2.10214 1.88069 1.91179 2.13865 2.11597 2.02856 1.87523 1.92278 1.92321 1.91371 1.91357 1.91496 1.92409 1.93392 1.93318 1.89445 1.89378 1.88317 -0.00019 3.13926 3.14041 -0.00332 -0.00000 -3.13715 -3.14073 0.00531 0.01190 2.10946 -2.08434 -3.13084 -1.03328 1.05610 0.00033 -3.13932 -3.13996 0.00096 -0.00079 3.14014 0.00021 3.13776 -3.12931 -1.04545 1.06993 0.01709 2.10096 -2.06685 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00004 0.00002 0.00004 0.00003 0.00020 -0.00001 0.00016 -0.00002 -0.00021 0.00001 -0.00018 -0.00030 -0.00030 -0.00029 -0.00035 -0.00034 -0.00033 -0.00003 -0.00018 -0.00017 -0.00014 0.00002 0.00005 0.00001 0.00018 -0.00080 -0.00078 -0.00078 -0.00100 -0.00099 -0.00098 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00004 0.00001 0.00003 -0.00005 -0.00002 -0.00004 -0.00003 -0.00020 0.00004 -0.00012 0.00003 0.00006 -0.00003 -0.00000 0.00011 0.00009 0.00008 0.00020 0.00018 0.00017 0.00002 0.00017 0.00016 0.00013 -0.00003 -0.00005 -0.00002 -0.00005 -0.00010 -0.00010 -0.00011 -0.00006 -0.00007 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00015 -0.00002 -0.00018 -0.00019 -0.00020 -0.00021 -0.00015 -0.00016 -0.00017 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00013 -0.00089 -0.00088 -0.00089 -0.00106 -0.00105 -0.00106 0.00001 2.62216 2.54026 2.81026 2.59351 2.89158 2.55383 2.73840 2.42420 2.50441 2.52443 2.05519 2.06124 2.06155 2.05597 2.06593 2.06603 1.81640 2.32218 2.14461 1.87707 2.26846 2.13765 1.93883 2.24220 2.10214 1.88068 1.91179 2.13865 2.11597 2.02856 1.87523 1.92279 1.92319 1.91371 1.91358 1.91496 1.92409 1.93390 1.93319 1.89445 1.89379 1.88318 -0.00019 3.13926 3.14044 -0.00328 0.00001 -3.13730 -3.14075 0.00513 0.01171 2.10925 -2.08455 -3.13099 -1.03344 1.05594 0.00032 -3.13933 -3.13998 0.00096 -0.00080 3.14014 0.00019 3.13789 -3.13021 -1.04633 1.06904 0.01603 2.09990 -2.06791 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001804 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.161336e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 6 6 7 7 7 13 13 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 15 16 1.3876 1.3442 1.4871 1.3724 1.5302 1.3514 1.4491 1.2828 1.3253 1.3359 1.0876 1.0908 1.0909 1.088 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 14 15 16 15 16 16 104.0718 133.0509 122.8773 107.5485 129.9733 122.4781 111.0868 128.4691 120.4436 107.7554 109.5376 122.5357 121.2363 116.2281 107.4426 110.167 110.192 109.6475 109.6395 109.7192 110.2422 110.8056 110.7633 108.544 108.5057 107.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D28 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 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 13 13 13 13 13 13 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 14 15 16 14 15 16 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0108 179.8666 179.9323 -0.1903 -0.0002 -179.7454 -179.9506 0.3041 0.6819 120.8631 -119.424 -179.3838 -59.2026 60.5103 0.0187 -179.8699 -179.9067 0.0551 -0.0453 179.9165 0.0118 179.7804 -179.2964 -59.8998 61.3023 0.9793 120.3759 -118.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.387537 0.000000 1.344372 2.153970 0.000000 2.222709 2.169506 1.351298 0.000000 2.226508 1.372461 2.128215 1.282846 0.000000 2.644835 1.530130 3.661951 3.623375 2.545481 0.000000 2.516027 3.581210 1.449078 2.431229 3.498733 5.059013 0.000000 3.344708 4.161384 2.056025 2.463380 3.714760 5.688444 1.087558 0.000000 2.854463 4.024951 2.092666 3.150349 4.112376 5.416170 1.090767 1.780513 0.000000 2.866467 4.025846 2.093258 3.135398 4.101378 5.418117 1.090960 1.780640 1.784065 0.000000 3.818350 2.505831 4.626616 4.237167 2.979967 1.325288 6.070614 6.549894 6.494782 6.490444 0.000000 3.115437 2.499128 4.374709 4.666426 3.748312 1.335876 5.630281 6.427153 5.844575 5.853949 2.259596 0.000000 1.487165 2.637123 2.487859 3.641011 3.697407 3.387166 3.055006 4.099075 3.052680 3.082637 4.700981 3.249867 0.000000 2.125052 2.811192 3.368697 4.341512 4.093752 3.030050 4.116354 5.136565 4.109070 4.130239 4.342500 2.496277 1.087989 0.000000 2.136032 3.332860 2.814527 4.038409 4.262381 4.131710 3.041379 4.094499 3.177348 2.679101 5.419845 3.973052 1.093303 1.770597 0.000000 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88470 0.18356 0.22974 0.21736 0.76524 0.45692 0.52447 0.49990 0.39405 0.27473 0.17786 0.13684 -0.30197 0.01901 0.16416 0.03386 0.02139 0.01964 0.02753 0.01451 0.01146 1.10433 0.88477 0.20337 0.22892 0.21150 0.74671 0.50600 0.52863 0.50017 0.52629 0.36539 0.22694 0.12007 0.04277 0.04934 0.18588 0.12983 0.01998 0.01432 0.02024 0.00781 0.00931 1.09538 0.89596 0.28209 0.25670 0.25215 0.86759 0.63900 0.59478 0.58419 0.62386 0.48866 0.34588 0.28561 -0.26018 -0.05657 -0.09233 -0.12634 0.01162 0.00935 0.01521 0.00724 0.00723 1.09596 0.89540 0.23818 0.21600 0.27741 0.93708 0.54911 0.51476 0.62490 0.80131 0.37227 0.16774 0.29285 -0.12648 0.03164 0.07513 0.06862 0.01022 0.00895 0.02090 0.00959 0.01001 1.09581 0.89548 0.21394 0.27177 0.26212 0.91541 0.50484 0.60945 0.59683 0.79386 0.35292 0.32174 0.29491 -0.06105 0.00172 0.03733 -0.02039 0.01256 0.00619 0.01010 0.00995 0.01031 1.13261 0.85423 0.10465 0.18337 0.18015 0.64729 0.24089 0.33273 0.31852 0.26215 0.05980 0.02214 0.07811 -0.07086 0.00430 0.00061 -0.01265 0.07837 0.05042 0.09659 0.04075 0.04250 1.10432 0.88494 0.21955 0.18649 0.23424 0.73865 0.52653 0.46521 0.55213 0.49073 0.29420 0.16374 0.35762 0.10088 0.00795 -0.00962 0.00766 0.01223 0.00946 0.00468 0.01321 0.01893 0.26947 0.46537 0.02480 0.00090 0.00562 0.00332 0.01309 0.27094 0.47603 0.03721 -0.00661 0.01017 0.00349 0.00821 0.27092 0.47579 0.03553 -0.00765 0.00795 0.00865 0.00526 1.07784 0.91685 0.39797 0.37135 0.41081 1.07832 0.79626 0.76364 0.81825 0.86750 0.59777 0.46204 0.58426 -0.19328 0.02521 0.00827 0.02705 0.00057 0.00029 0.00135 0.00124 0.00101 1.07784 0.91686 0.39986 0.41615 0.36441 1.07839 0.79837 0.82378 0.75387 0.86447 0.60694 0.61616 0.43987 -0.19727 0.03066 0.03245 0.01538 0.00205 0.00108 0.00092 0.00008 0.00009 1.10419 0.88502 0.22257 0.21913 0.20931 0.72820 0.52949 0.52569 0.50880 0.49511 0.35012 0.31247 0.24314 0.29883 -0.02445 0.05076 -0.02149 0.00979 0.00804 0.01081 0.00691 0.00810 0.26908 0.47103 0.02806 -0.00347 0.00710 0.00758 0.00922 0.26811 0.47698 0.03627 0.00653 0.00706 0.01137 0.00460 0.26806 0.47662 0.03446 0.00553 0.01179 0.00545 0.00578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C N N N B C H H H F F C H H H 0.140556 -0.632585 0.272947 -0.091552 -0.135786 0.353340 -0.383733 0.217418 0.200548 0.203553 -0.014579 -0.042410 -0.680517 0.211401 0.189085 0.192314 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.481946 -0.430966 -0.385930 -0.367689 -0.354690 0.033096 0.034774 0.053118 0.053602 0.062594 2.044852 1.968077 1.682546 2.156985 1.427001 1.537110 0.169127 0.155931 1.762165 0.159997 5.431178918594D+02 -1.8965 6.2790 2.9826 7.2054 -65.5509 -40.2433 -58.8741 14.5320 4.9382 6.3353 -10.6615 14.6461 -3.9846 14.5320 4.9382 6.3353 -515.9820 -105.4029 -142.8966 -137.4565 -14.1656 -44.1260 -174.9095 -46.7655 -37.7494 19.4024 -3175.9947 -1055.9924 -845.6066 -132.2232 -543.7857 -142.1247 -48.0689 -546.6324 -37.3097 -693.2431 -716.1285 -322.2512 41.8275 -147.2403 -60.1362 0 -544.922201 5.026E-9 4.086E-6 -7.9265431,10.8890176,-2.9624745,10.8042046,3.671441,4.7101627 C01 [X(C4H6B1F2N3)] -0.7461251 2.4703307 1.1734387 0.000000054 -0.000000336 -0.000000220 -0.000003231 -0.000001090 -0.000002816 0.000000848 0.000003081 0.000001326 -0.000002282 0.000004915 -0.000000707 -0.000004535 0.000002589 -0.000002970 -0.000005601 -0.000003975 -0.000005181 0.000003487 0.000004537 0.000003412 0.000003181 0.000008013 0.000004271 0.000003867 0.000005293 0.000004266 0.000005320 0.000002870 0.000005461 -0.000008504 -0.000004067 -0.000007644 -0.000004401 -0.000007303 -0.000005214 0.000002574 -0.000002943 0.000001192 0.000001407 -0.000005819 -0.000000225 0.000004699 -0.000004346 0.000002660 0.000003116 -0.000001417 0.000002388 138.8707064 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;s13;/rC:2.6521,1.672,1.182;3.0959,.4162,.7929;2.084,2.176,.0728;2.1608,1.3003,-.9537;2.7629,.2505,-.5281;3.8296,-.6597,1.5965;1.4535,3.4679,-.1098;1.0992,3.5154,-1.1369;.6107,3.575,.5743;2.1747,4.2671,.0667;4.1903,-1.821,1.0696;4.1432,-.4714,2.8813;2.7127,2.4168,2.4677;3.2244,1.8235,3.2226;3.2498,3.361,2.3446;1.7072,2.647,2.8301; 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 0 0 138.8707064 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;s13;/rC:2.6513,1.6715,1.1823;3.0954,.4159,.7932;2.0837,2.1758,.0727;2.161,1.3003,-.9537;2.7629,.2504,-.5281;3.83,-.6596,1.5962;1.4547,3.4683,-.1101;1.0957,3.5139,-1.1357;.6152,3.5785,.5775;2.178,4.2669,.0611;4.1918,-1.8204,1.0689;4.1434,-.4716,2.8811;2.7113,2.4163,2.4681;3.2245,1.8241,3.2228;3.2466,3.3616,2.345;1.7057,2.6447,2.8312; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QMeBF2/Reactant/MeQMeBF2. chk=MeQMeBF2_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 MeQMeBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQMeBF2_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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.387537 0.000000 1.344372 2.153970 0.000000 2.222709 2.169506 1.351298 0.000000 2.226508 1.372461 2.128215 1.282846 0.000000 2.644835 1.530130 3.661951 3.623375 2.545481 0.000000 2.516027 3.581210 1.449078 2.431229 3.498733 5.059013 0.000000 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88470 0.18355 0.22973 0.21735 0.76523 0.45691 0.52446 0.49991 0.39408 0.27476 0.17793 0.13678 -0.30222 0.01896 0.16469 0.03326 0.02139 0.01964 0.02753 0.01450 0.01146 1.10433 0.88477 0.20337 0.22892 0.21150 0.74671 0.50598 0.52864 0.50018 0.52630 0.36531 0.22699 0.12008 0.04289 0.04902 0.18626 0.12988 0.01999 0.01432 0.02024 0.00781 0.00931 1.09538 0.89596 0.28213 0.25669 0.25212 0.86759 0.63907 0.59475 0.58415 0.62382 0.48882 0.34573 0.28557 -0.26016 -0.05671 -0.09231 -0.12625 0.01162 0.00936 0.01521 0.00723 0.00723 1.09596 0.89540 0.23815 0.21601 0.27746 0.93706 0.54906 0.51480 0.62497 0.80129 0.37227 0.16774 0.29280 -0.12643 0.03190 0.07486 0.06864 0.01022 0.00895 0.02090 0.00959 0.01001 1.09581 0.89548 0.21395 0.27175 0.26212 0.91542 0.50485 0.60942 0.59683 0.79388 0.35299 0.32171 0.29488 -0.06112 0.00191 0.03719 -0.02044 0.01256 0.00619 0.01010 0.00995 0.01031 1.13261 0.85423 0.10475 0.18327 0.18014 0.64730 0.24103 0.33261 0.31849 0.26212 0.05977 0.02216 0.07807 -0.07086 0.00430 0.00061 -0.01265 0.07839 0.05048 0.09654 0.04075 0.04248 1.10432 0.88494 0.21960 0.18646 0.23423 0.73865 0.52661 0.46515 0.55211 0.49073 0.29454 0.16365 0.35737 0.10088 0.00844 -0.00974 0.00734 0.01221 0.00949 0.00467 0.01318 0.01895 0.26947 0.46538 0.02481 0.00090 0.00565 0.00331 0.01306 0.27094 0.47608 0.03754 -0.00644 0.01014 0.00350 0.00824 0.27092 0.47575 0.03517 -0.00783 0.00797 0.00863 0.00525 1.07784 0.91685 0.39796 0.37137 0.41079 1.07832 0.79624 0.76367 0.81824 0.86751 0.59768 0.46220 0.58421 -0.19328 0.02519 0.00828 0.02706 0.00057 0.00030 0.00135 0.00124 0.00101 1.07784 0.91686 0.39988 0.41613 0.36440 1.07839 0.79840 0.82376 0.75386 0.86447 0.60695 0.61616 0.43985 -0.19723 0.03067 0.03245 0.01537 0.00205 0.00108 0.00092 0.00008 0.00009 1.10419 0.88502 0.22257 0.21911 0.20930 0.72820 0.52949 0.52568 0.50880 0.49510 0.35033 0.31245 0.24309 0.29900 -0.02396 0.05070 -0.02184 0.00978 0.00806 0.01079 0.00694 0.00807 0.26908 0.47103 0.02806 -0.00348 0.00711 0.00757 0.00921 0.26809 0.47704 0.03643 0.00660 0.00704 0.01139 0.00460 0.26805 0.47656 0.03427 0.00540 0.01179 0.00545 0.00578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C N N N B C H H H F F C H H H 0.140909 -0.632791 0.273020 -0.091604 -0.135737 0.353413 -0.383776 0.217400 0.200010 0.204138 -0.014589 -0.042451 -0.680872 0.211424 0.188812 0.192694 -0.00000 alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.481938 -0.430969 -0.385911 -0.367689 -0.354706 0.033084 0.034773 0.053118 0.053599 0.062591 2.044810 1.968049 1.682535 2.156981 1.426985 1.536580 0.169610 0.156392 1.761254 0.160031 5.431175759448D+02 -1.8976 6.2791 2.9830 7.2060 -65.5633 -40.2383 -58.8716 14.5353 4.9377 6.3345 -10.6722 14.6528 -3.9805 14.5353 4.9377 6.3345 -516.0619 -105.3912 -142.8648 -137.4458 -14.1434 -44.1406 -174.9189 -46.7576 -37.7446 19.3914 -3176.5088 -1055.8188 -845.5960 -131.9931 -543.7897 -142.0223 -48.1123 -546.4887 -37.2172 -693.2456 -716.1813 -322.2322 41.7655 -147.2476 -60.1321 GINC-IRENE3558 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQMeBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-544.9222008 RMSD=1.582e-09 Dipole=-0.7465651,2.470404,1.1735833 Quadrupole=-7.9345549,10.8939822,-2.9594274,10.8066619,3.6710834,4.7095584 PG=C01 [X(C4H6B1F2N3)] 0 2.651253989 1.6715335834 1.1822527265 0 3.0954008347 0.4159018765 0.7931757746 0 2.0837407465 2.1757601351 0.0727393885 0 2.1610398269 1.300289905 -0.9537022231 0 2.7629301457 0.2503994724 -0.5280818456 0 3.8300139004 -0.6596273918 1.5962192377 0 1.4546808445 3.4683056037 -0.1101158848 0 1.0957018987 3.5139223475 -1.1357063585 0 0.6151667792 3.5785213459 0.5775184163 0 2.1779893104 4.2668627991 0.0611278723 0 4.1918039603 -1.8204069104 1.0688789875 0 4.1434381949 -0.4716323771 2.8811272632 0 2.7112815285 2.4162697235 2.4681082806 0 3.2245003222 1.8240564096 3.2228334093 0 3.2466072469 3.3615649249 2.3450002833 0 1.7056636911 2.6447443826 2.8312096923 Gaussian 16 GINC-IRENE3418 ZOUBRITL MeQMeBF2 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=300 138.8707064 0 1 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;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;2.2647,1.8663,3.2618;3.7572,2.6142,2.7459;2.2274,3.3778,2.3861; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQMeBF2.log nprocshared=64 mem=30GB chk=MeQMeBF2.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 MeQMeBF2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 6 6 7 7 7 13 13 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 15 16 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 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A26 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 14 15 16 15 16 16 105.9169 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 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D29 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 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 13 13 13 13 13 13 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 14 15 16 14 15 16 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 -60.2748 59.7252 179.7252 119.8201 -120.1798 -0.1798 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00087 0.00716 0.01218 0.01585 0.01735 0.04412 0.06088 0.06871 0.06968 0.07170 0.07565 0.07984 0.10264 0.13178 0.15922 0.16021 0.16109 0.16236 0.16924 0.22498 0.24018 0.24864 0.25487 0.27556 0.29928 0.33655 0.34815 0.34856 0.35130 0.36273 0.37141 0.37220 0.38097 0.41012 0.46323 0.49445 0.52059 0.57257 0.60058 0.63307 0.68583 -2.86491848e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2.62206 2.54049 2.81033 2.59358 2.89153 2.55358 2.73836 2.42423 2.50443 2.52444 2.05519 2.06125 2.06162 2.05600 2.06604 2.06604 1.81637 2.32225 2.14457 1.87709 2.26868 2.13741 1.93880 2.24202 2.10235 1.88078 1.91173 2.13872 2.11592 2.02855 1.87518 1.92271 1.92334 1.91369 1.91364 1.91491 1.92436 1.93412 1.93337 1.89417 1.89362 1.88292 -0.00038 3.13799 3.14047 -0.00436 0.00014 -3.13579 -3.14080 0.00646 0.01386 2.11139 -2.08248 -3.12859 -1.03107 1.05825 0.00050 -3.13816 -3.13888 0.00185 -0.00094 3.13979 0.00017 3.13661 -3.12415 -1.04038 1.07497 0.02358 2.10734 -2.06049 -0.00041 0.00001 -0.00007 -0.00005 -0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00011 -0.00017 0.00007 0.00013 0.00004 0.00007 0.00001 -0.00009 0.00000 0.00000 -0.00002 -0.00000 -0.00006 -0.00009 -0.00002 -0.00002 0.00033 -0.00031 0.00002 -0.00012 0.00010 0.00008 -0.00006 -0.00002 -0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00032 -0.00057 -0.00025 0.00048 0.00036 0.00034 0.00020 0.00055 0.00003 0.00038 -0.00012 -0.00049 0.00003 -0.00034 -0.00030 -0.00027 -0.00038 -0.00050 -0.00047 -0.00058 -0.00022 -0.00054 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0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.015263e-08 Optimization completed. -- Stationary point found. 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 6 1 1 5 5 1 7 1 1 1 4 4 4 1 1 1 1 1 1 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 13 13 13 13 13 13 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 6 5 6 4 7 4 7 14 15 16 14 15 16 4 4 11 12 11 12 5 5 8 9 10 8 9 10 -0.0215 179.7934 179.9355 -0.2496 0.008 -179.6673 -179.9546 0.3701 0.7943 120.9735 -119.3172 -179.2553 -59.0762 60.6332 0.0287 -179.8032 -179.8448 0.106 -0.054 179.8968 0.0095 179.7146 -179.0006 -59.6096 61.5913 1.3508 120.7418 -118.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 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-0.00381 -0.00288 0.00216 -0.00202 0.00135 -0.02719 -0.01078 0.02903 -0.01444 0.04409 0.03034 -0.00113 -0.00086 0.03127 -0.00197 -0.03929 -0.01599 0.04663 -0.02478 0.07495 0.06295 -0.02017 0.00640 0.06634 -0.02467 -0.01823 -0.01334 0.02910 -0.01378 0.04729 0.10265 0.52703 -0.35332 0.20063 0.33868 0.00072 -0.00353 -0.00237 -0.01039 0.01846 0.48725 1.22856 -1.33526 0.18187 1.40245 -0.00029 -0.00097 0.00122 -0.00097 0.00199 -0.00155 -0.00943 0.00400 -0.00020 -0.00320 -0.00274 -0.00113 -0.00098 -0.00111 -0.00195 0.00252 0.00007 0.00017 0.00151 0.00173 0.00564 -0.00184 0.00015 0.00062 -0.00072 0.00448 0.00148 0.00042 0.00212 0.00293 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88470 0.18355 0.22973 0.21735 0.76523 0.45691 0.52446 0.49991 0.39408 0.27476 0.17793 0.13678 -0.30222 0.01896 0.16469 0.03326 0.02139 0.01964 0.02753 0.01450 0.01146 1.10433 0.88477 0.20337 0.22892 0.21150 0.74671 0.50598 0.52864 0.50018 0.52630 0.36531 0.22699 0.12008 0.04289 0.04902 0.18626 0.12988 0.01999 0.01432 0.02024 0.00781 0.00931 1.09538 0.89596 0.28213 0.25669 0.25212 0.86759 0.63907 0.59475 0.58415 0.62382 0.48882 0.34573 0.28557 -0.26016 -0.05671 -0.09231 -0.12625 0.01162 0.00936 0.01521 0.00723 0.00723 1.09596 0.89540 0.23815 0.21601 0.27746 0.93706 0.54906 0.51480 0.62497 0.80129 0.37227 0.16774 0.29280 -0.12643 0.03190 0.07486 0.06864 0.01022 0.00895 0.02090 0.00959 0.01001 1.09581 0.89548 0.21395 0.27175 0.26212 0.91542 0.50485 0.60942 0.59683 0.79388 0.35299 0.32171 0.29488 -0.06112 0.00191 0.03719 -0.02044 0.01256 0.00619 0.01010 0.00995 0.01031 1.13261 0.85423 0.10475 0.18327 0.18014 0.64730 0.24103 0.33261 0.31849 0.26212 0.05977 0.02216 0.07807 -0.07086 0.00430 0.00061 -0.01265 0.07839 0.05048 0.09654 0.04075 0.04248 1.10432 0.88494 0.21960 0.18646 0.23423 0.73865 0.52661 0.46515 0.55211 0.49073 0.29454 0.16365 0.35737 0.10088 0.00844 -0.00974 0.00734 0.01221 0.00949 0.00467 0.01318 0.01895 0.26947 0.46538 0.02481 0.00090 0.00565 0.00331 0.01306 0.27094 0.47608 0.03754 -0.00644 0.01014 0.00350 0.00824 0.27092 0.47575 0.03517 -0.00783 0.00797 0.00863 0.00525 1.07784 0.91685 0.39796 0.37137 0.41079 1.07832 0.79624 0.76367 0.81824 0.86751 0.59768 0.46220 0.58421 -0.19328 0.02519 0.00828 0.02706 0.00057 0.00030 0.00135 0.00124 0.00101 1.07784 0.91686 0.39988 0.41613 0.36440 1.07839 0.79840 0.82376 0.75386 0.86447 0.60695 0.61616 0.43985 -0.19723 0.03067 0.03245 0.01537 0.00205 0.00108 0.00092 0.00008 0.00009 1.10419 0.88502 0.22257 0.21911 0.20930 0.72820 0.52949 0.52568 0.50880 0.49510 0.35033 0.31245 0.24309 0.29900 -0.02396 0.05070 -0.02184 0.00978 0.00806 0.01079 0.00694 0.00807 0.26908 0.47103 0.02806 -0.00348 0.00711 0.00757 0.00921 0.26809 0.47704 0.03643 0.00660 0.00704 0.01139 0.00460 0.26805 0.47656 0.03427 0.00540 0.01179 0.00545 0.00578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C N N N B C H H H F F C H H H 0.140909 -0.632791 0.273020 -0.091603 -0.135737 0.353413 -0.383776 0.217400 0.200011 0.204138 -0.014589 -0.042451 -0.680872 0.211424 0.188812 0.192694 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.481938 -0.430969 -0.385911 -0.367689 -0.354706 0.033084 0.034773 0.053118 0.053599 0.062591 2.044810 1.968049 1.682535 2.156981 1.426985 1.536580 0.169610 0.156392 1.761254 0.160031 5.431175758944D+02 -1.8976 6.2791 2.9830 7.2060 -65.5633 -40.2383 -58.8716 14.5353 4.9377 6.3345 -10.6722 14.6528 -3.9805 14.5353 4.9377 6.3345 -516.0619 -105.3912 -142.8648 -137.4458 -14.1434 -44.1406 -174.9189 -46.7576 -37.7446 19.3914 -3176.5088 -1055.8188 -845.5960 -131.9931 -543.7897 -142.0223 -48.1123 -546.4887 -37.2172 -693.2456 -716.1813 -322.2322 41.7655 -147.2476 -60.1321 0 -544.9222008 4.789E-9 3.586E-5 -7.9345545,10.893982,-2.9594275,10.8066614,3.6710823,4.7095581 C01 [X(C4H6B1F2N3)] -0.7465651 2.470404 1.1735831 0.000008730 0.000077436 -0.000026948 -0.000004111 -0.000025716 -0.000053645 0.000040616 -0.000021378 0.000167493 -0.000015578 -0.000026145 -0.000070918 0.000001493 0.000036857 0.000011630 -0.000011908 -0.000021700 0.000037234 -0.000027538 0.000008549 -0.000010771 0.000005512 0.000020486 0.000001381 0.000009741 -0.000003412 -0.000004582 0.000003072 -0.000007011 -0.000003311 -0.000016530 0.000012357 -0.000006611 -0.000003620 -0.000010506 -0.000009079 0.000039846 0.000052262 0.000025172 -0.000009184 -0.000033207 -0.000025700 -0.000011515 -0.000039975 -0.000018262 -0.000009027 -0.000018899 -0.000013084 138.8707064 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;s13;/rC:2.6513,1.6715,1.1823;3.0954,.4159,.7932;2.0837,2.1758,.0727;2.161,1.3003,-.9537;2.7629,.2504,-.5281;3.83,-.6596,1.5962;1.4547,3.4683,-.1101;1.0957,3.5139,-1.1357;.6152,3.5785,.5775;2.178,4.2669,.0611;4.1918,-1.8204,1.0689;4.1434,-.4716,2.8811;2.7113,2.4163,2.4681;3.2245,1.8241,3.2228;3.2466,3.3616,2.345;1.7057,2.6447,2.8312; Gaussian 16 GINC-IRENE3418 ZOUBRITL MeQMeBF2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:13,7,1,2,6,11,12,5,4,3/E:(6,7)/CRV:3.3,4.3,8.2,9.2/rA:16nC3C3NN2N2BCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;s13;s13;s13;/rC:2.6513,1.6715,1.1823;3.0954,.4159,.7932;2.0837,2.1758,.0727;2.161,1.3003,-.9537;2.7629,.2504,-.5281;3.83,-.6596,1.5962;1.4547,3.4683,-.1101;1.0957,3.5139,-1.1357;.6152,3.5785,.5775;2.178,4.2669,.0611;4.1918,-1.8204,1.0689;4.1434,-.4716,2.8811;2.7113,2.4163,2.4681;3.2245,1.8241,3.2228;3.2466,3.3616,2.345;1.7057,2.6447,2.8312; MeQMeBF2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 6 6 7 7 7 13 13 13 2 3 13 5 6 4 7 5 11 12 8 9 10 14 15 16 1.3875 1.3444 1.4872 1.3725 1.5301 1.3513 1.4491 1.2828 1.3253 1.3359 1.0876 1.0908 1.091 1.088 1.0933 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 1 1 5 1 1 4 3 2 2 2 11 3 3 3 8 8 9 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 3 13 13 5 6 6 4 7 7 5 4 11 12 12 8 9 10 9 10 10 14 15 16 15 16 16 104.0704 133.055 122.8746 107.5495 129.9855 122.4647 111.0851 128.4585 120.4556 107.7609 109.5341 122.5396 121.233 116.2274 107.4396 110.1631 110.1991 109.6461 109.6433 109.7165 110.2579 110.8171 110.7739 108.5282 108.4965 107.8834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D29 3 3 13 13 2 2 13 13 2 2 2 3 3 3 1 6 1 1 5 5 1 7 1 1 1 4 4 4 3 1 1 1 1 1 1 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 13 13 13 13 13 13 5 5 6 6 6 6 4 4 7 7 7 7 7 7 5 5 6 5 6 4 7 4 7 14 15 16 14 15 16 4 4 11 12 11 12 5 5 8 9 10 8 9 10 2 -0.0215 179.7934 179.9355 -0.2496 0.008 -179.6673 -179.9546 0.3701 0.7943 120.9735 -119.3172 -179.2553 -59.0762 60.6332 0.0287 -179.8032 -179.8448 0.106 -0.054 179.8968 0.0095 179.7146 -179.0006 -59.6096 61.5913 1.3508 120.7418 -118.0573 -0.0234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00071 0.00486 0.00880 0.00942 0.01347 0.04476 0.05612 0.05639 0.05934 0.05957 0.06245 0.07236 0.11176 0.12484 0.13389 0.14120 0.14787 0.14827 0.15382 0.17492 0.17972 0.19284 0.19614 0.22526 0.27563 0.29680 0.32489 0.33820 0.34275 0.34355 0.34615 0.35204 0.35541 0.35988 0.37296 0.38377 0.43857 0.44601 0.47528 0.54571 0.59748 Angle between quadratic step and forces= 82.72 degrees. 1 2 3 0.00254666 0.00000612 0.00000000 0.00000575 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2.62206 2.54049 2.81033 2.59358 2.89153 2.55358 2.73836 2.42423 2.50443 2.52444 2.05519 2.06125 2.06162 2.05600 2.06604 2.06604 1.81637 2.32225 2.14457 1.87709 2.26868 2.13741 1.93880 2.24202 2.10235 1.88078 1.91173 2.13872 2.11592 2.02855 1.87518 1.92271 1.92334 1.91369 1.91364 1.91491 1.92436 1.93412 1.93337 1.89417 1.89362 1.88292 -0.00038 3.13799 3.14047 -0.00436 0.00014 -3.13579 -3.14080 0.00646 0.01386 2.11139 -2.08248 -3.12859 -1.03107 1.05825 0.00050 -3.13816 -3.13888 0.00185 -0.00094 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0.00021 3.13776 -3.12932 -1.04545 1.06992 0.01709 2.10095 -2.06686 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.010449 0.002547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659015e-07 0.000000 1.387537 0.000000 1.344372 2.153970 0.000000 2.222709 2.169506 1.351298 0.000000 2.226508 1.372461 2.128215 1.282846 0.000000 2.644835 1.530130 3.661951 3.623375 2.545481 0.000000 2.516027 3.581210 1.449078 2.431229 3.498733 5.059013 0.000000 3.344708 4.161384 2.056025 2.463380 3.714760 5.688444 1.087558 0.000000 2.854463 4.024951 2.092666 3.150349 4.112376 5.416170 1.090767 1.780513 0.000000 2.866467 4.025846 2.093258 3.135398 4.101378 5.418117 1.090960 1.780640 1.784065 0.000000 3.818350 2.505831 4.626616 4.237167 2.979967 1.325288 6.070614 6.549894 6.494782 6.490444 0.000000 3.115437 2.499128 4.374709 4.666426 3.748312 1.335876 5.630281 6.427153 5.844575 5.853949 2.259596 0.000000 1.487165 2.637123 2.487859 3.641011 3.697407 3.387166 3.055006 4.099075 3.052680 3.082637 4.700981 3.249867 0.000000 2.125052 2.811192 3.368697 4.341512 4.093752 3.030050 4.116354 5.136565 4.109070 4.130239 4.342500 2.496277 1.087989 0.000000 2.136032 3.332860 2.814527 4.038409 4.262381 4.131710 3.041379 4.094499 3.177348 2.679101 5.419845 3.973052 1.093303 1.770597 0.000000 2.135495 3.324559 2.823481 4.042336 4.258584 4.117880 3.064742 4.106574 2.672124 3.244644 5.405948 3.956898 1.093303 1.770244 1.767693 0.000000 2.5977122 0.9288530 0.6901468 1 -544.922200816 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1266646655. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.63D-14 1.96D-09 XBig12= 3.57D+01 2.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.63D-14 1.96D-09 XBig12= 5.61D+00 4.11D-01. 48 vectors produced by pass 2 Test12= 1.63D-14 1.96D-09 XBig12= 1.18D-01 5.42D-02. 48 vectors produced by pass 3 Test12= 1.63D-14 1.96D-09 XBig12= 1.24D-03 5.49D-03. 48 vectors produced by pass 4 Test12= 1.63D-14 1.96D-09 XBig12= 1.48D-05 5.11D-04. 48 vectors produced by pass 5 Test12= 1.63D-14 1.96D-09 XBig12= 1.21D-07 3.73D-05. 47 vectors produced by pass 6 Test12= 1.63D-14 1.96D-09 XBig12= 8.33D-10 2.85D-06. 20 vectors produced by pass 7 Test12= 1.63D-14 1.96D-09 XBig12= 5.10D-12 2.23D-07. 3 vectors produced by pass 8 Test12= 1.63D-14 1.96D-09 XBig12= 3.11D-14 2.22D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 1.96D-09 XBig12= 1.78D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.12D-15 Solved reduced A of dimension 359 with 51 vectors. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.481938 -0.430969 -0.385911 -0.367689 -0.354706 0.033084 0.034773 0.053118 0.053599 0.062591 2.044810 1.968049 1.682535 2.156981 1.426985 1.536580 0.169610 0.156392 1.761254 0.160031 5.431175760055D+02 PT14821.900S Fri Mar 5 12:09:48 2021 -10.35952 -10.34350 -10.31074 -10.30684 -6.96376 -1.34626 -1.31622 -1.22399 -1.04140 -0.93867 -0.85158 -0.83667 -0.74499 -0.68932 -0.67833 -0.63346 -0.62289 -0.60849 -0.58598 -0.58469 -0.54014 -0.53102 -0.52752 -0.52737 -0.51672 -0.51208 -0.50518 -0.48194 -0.43097 -0.38591 -0.36769 -0.35471 0.03308 0.03477 0.05312 0.05360 0.06259 0.06677 0.07830 0.08598 0.08630 0.09562 0.10347 0.11092 0.12332 0.13594 0.14316 0.14592 0.16028 0.16688 0.17293 0.17479 0.18167 0.18642 0.19388 0.19543 0.19582 0.20117 0.20264 0.21788 0.21995 0.23119 0.23443 0.25209 0.25779 0.26501 0.26973 0.28105 0.28793 0.29556 0.30161 0.30906 0.31535 0.33073 0.33130 0.34149 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-0.00016 -0.00282 0.00297 -0.01067 -0.01738 -0.37493 1.25690 -1.32529 -0.21333 1.48322 0.00479 0.00041 -0.00014 0.00158 -0.00011 -0.00069 0.00572 -0.00196 -0.00005 0.00193 -0.00021 -0.00046 0.00151 0.00012 0.00287 -0.00322 0.00733 -0.00255 -0.00174 0.00419 0.00406 -0.00227 -0.00049 -0.00020 0.00009 -0.00381 -0.00288 0.00216 -0.00202 0.00135 -0.02719 -0.01078 0.02903 -0.01444 0.04409 0.03034 -0.00113 -0.00086 0.03127 -0.00197 -0.03929 -0.01599 0.04663 -0.02478 0.07495 0.06295 -0.02017 0.00640 0.06634 -0.02467 -0.01823 -0.01334 0.02910 -0.01378 0.04729 0.10264 0.52703 -0.35332 0.20063 0.33868 0.00072 -0.00353 -0.00237 -0.01039 0.01846 0.48725 1.22856 -1.33526 0.18187 1.40245 -0.00029 -0.00097 0.00122 -0.00097 0.00199 -0.00155 -0.00943 0.00400 -0.00020 -0.00320 -0.00274 -0.00113 -0.00098 -0.00111 -0.00195 0.00252 0.00007 0.00017 0.00151 0.00173 0.00564 -0.00184 0.00015 0.00062 -0.00072 0.00448 0.00148 0.00042 0.00212 0.00293 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88470 0.18355 0.22973 0.21735 0.76523 0.45691 0.52446 0.49991 0.39408 0.27476 0.17793 0.13678 -0.30222 0.01896 0.16469 0.03326 0.02139 0.01964 0.02753 0.01450 0.01146 1.10433 0.88477 0.20337 0.22892 0.21150 0.74671 0.50598 0.52864 0.50018 0.52630 0.36531 0.22699 0.12008 0.04289 0.04902 0.18626 0.12988 0.01999 0.01432 0.02024 0.00781 0.00931 1.09538 0.89596 0.28213 0.25669 0.25212 0.86759 0.63907 0.59475 0.58415 0.62382 0.48882 0.34573 0.28557 -0.26016 -0.05671 -0.09231 -0.12625 0.01162 0.00936 0.01521 0.00723 0.00723 1.09596 0.89540 0.23815 0.21601 0.27746 0.93706 0.54906 0.51480 0.62497 0.80129 0.37227 0.16774 0.29280 -0.12643 0.03190 0.07486 0.06864 0.01022 0.00895 0.02090 0.00959 0.01001 1.09581 0.89548 0.21395 0.27175 0.26212 0.91542 0.50485 0.60942 0.59683 0.79388 0.35299 0.32171 0.29488 -0.06112 0.00191 0.03719 -0.02044 0.01256 0.00619 0.01010 0.00995 0.01031 1.13261 0.85423 0.10475 0.18327 0.18014 0.64730 0.24103 0.33261 0.31849 0.26212 0.05977 0.02216 0.07807 -0.07086 0.00430 0.00061 -0.01265 0.07839 0.05048 0.09654 0.04075 0.04248 1.10432 0.88494 0.21960 0.18646 0.23423 0.73865 0.52661 0.46515 0.55211 0.49073 0.29454 0.16365 0.35737 0.10088 0.00844 -0.00974 0.00734 0.01221 0.00949 0.00467 0.01318 0.01895 0.26947 0.46538 0.02481 0.00090 0.00565 0.00331 0.01306 0.27094 0.47608 0.03754 -0.00644 0.01014 0.00350 0.00824 0.27092 0.47575 0.03517 -0.00783 0.00797 0.00863 0.00525 1.07784 0.91685 0.39796 0.37137 0.41079 1.07832 0.79624 0.76367 0.81824 0.86751 0.59768 0.46220 0.58421 -0.19328 0.02519 0.00828 0.02706 0.00057 0.00030 0.00135 0.00124 0.00101 1.07784 0.91686 0.39988 0.41613 0.36440 1.07839 0.79840 0.82376 0.75386 0.86447 0.60695 0.61616 0.43985 -0.19723 0.03067 0.03245 0.01537 0.00205 0.00108 0.00092 0.00008 0.00009 1.10419 0.88502 0.22257 0.21911 0.20930 0.72820 0.52949 0.52568 0.50880 0.49510 0.35033 0.31245 0.24309 0.29900 -0.02396 0.05070 -0.02184 0.00978 0.00806 0.01079 0.00694 0.00807 0.26908 0.47103 0.02806 -0.00348 0.00711 0.00757 0.00921 0.26809 0.47704 0.03643 0.00660 0.00704 0.01139 0.00460 0.26805 0.47656 0.03427 0.00540 0.01179 0.00545 0.00578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C N N N B C H H H F F C H H H 0.140909 -0.632791 0.273020 -0.091603 -0.135737 0.353413 -0.383776 0.217400 0.200010 0.204138 -0.014589 -0.042452 -0.680872 0.211424 0.188812 0.192694 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 C C N N N B C F F C 0.140909 -0.632791 0.273020 -0.091603 -0.135737 0.353413 0.237772 -0.014589 -0.042452 -0.087942 -0.00000 69.283 -18.649 100.328 9.977 1.237 92.163 69.805 -14.150 94.258 8.085 2.516 90.986 -20.1033 -10.2081 -0.0007 0.0004 0.0006 8.6688 60.4353 73.6309 102.0678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.2363 73.4719 102.0116 104.5635 131.4311 259.1082 260.8865 272.1207 326.6285 355.4808 515.3288 597.0380 632.8474 693.6794 695.3224 758.3652 767.3272 1001.2455 1031.9972 1064.2108 1081.6747 1152.4306 1214.5908 1238.3350 1275.7212 1326.8016 1379.4725 1420.0869 1447.7393 1456.7595 1475.7566 1483.0697 1491.8723 1499.5295 1548.2409 1618.8172 3054.6029 3070.6050 3117.9481 3149.3936 3174.9747 3188.8147 8.0046 1.1159 1.1378 2.6956 7.2520 3.4109 3.6472 3.8266 6.7742 7.9486 4.6500 9.8419 7.5424 7.2565 5.1416 9.8799 4.6237 2.0669 2.4544 1.5169 3.9514 1.3315 3.8220 10.2742 3.6389 9.5892 8.2162 1.3539 2.1250 1.8562 1.3658 1.0403 1.0386 1.1033 3.6639 8.1185 1.0395 1.0340 1.1015 1.1065 1.1000 1.1038 0.0171 0.0035 0.0070 0.0174 0.0738 0.1349 0.1463 0.1669 0.4258 0.5918 0.7276 2.0670 1.7797 2.0573 1.4646 3.3478 1.6040 1.2208 1.5401 1.0122 2.7239 1.0419 3.3220 9.2827 3.4893 9.9460 9.2118 1.6087 2.6241 2.3209 1.7525 1.3481 1.3619 1.4617 5.1745 12.5350 5.7148 5.7442 6.3090 6.4662 6.5329 6.6129 2.3263 0.0121 0.0321 0.7166 2.9778 2.8415 3.6908 0.3222 4.2190 4.2422 2.9395 14.4387 41.9206 8.5776 6.8466 14.6619 17.1651 15.9668 7.2017 1.9074 179.3133 0.1147 111.8792 65.3368 47.6376 361.2535 125.1883 4.3364 62.9508 1.5879 203.4819 0.7368 34.0775 9.7568 137.8008 129.8316 14.5239 24.7627 8.4599 8.4900 1.5732 0.9397 0.03 0.02 -0.01 -0.04 -0.02 0.02 -0.02 -0.01 0.01 -0.14 -0.06 0.04 -0.14 -0.06 0.04 -0.01 -0.01 0.00 0.06 0.03 -0.02 -0.13 -0.06 0.04 0.20 0.18 0.12 0.17 -0.02 -0.25 0.35 0.16 -0.11 -0.34 -0.16 0.11 0.21 0.09 -0.06 0.12 0.05 -0.04 0.39 -0.02 -0.15 0.27 0.32 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.03 0.39 0.18 -0.12 -0.37 -0.28 -0.32 -0.22 0.01 0.54 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.05 0.03 -0.02 -0.11 -0.04 0.03 0.23 -0.08 -0.02 0.07 0.22 -0.10 0.04 0.02 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 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