Gaussian 16 GINC-IRENE3258 ZOUBRITL MeQFBF2_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 0 145.8584096 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6591,1.6536,1.1366;3.1544,.4226,.7701;2.0327,2.1614,.0738;2.1221,1.2801,-.951;2.7821,.2573,-.5411;3.9543,-.6097,1.5721;1.3401,3.4295,-.0636;.9669,3.4767,-1.0839;.5081,3.4777,.6384;2.0306,4.2528,.1175;4.3475,-1.7557,1.0414;4.2807,-.3821,2.8406;2.7144,2.3188,2.2638; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQFBF2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QFBF2/Reactant/MeQFBF2.ch chk=MeQFBF2_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 MeQFBF2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQFBF2_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 0.00506 0.00809 0.00942 0.02571 0.04980 0.05934 0.05945 0.06268 0.07316 0.09425 0.13369 0.13851 0.14425 0.17519 0.18230 0.18373 0.19529 0.21913 0.27268 0.29385 0.33991 0.34672 0.35141 0.35869 0.37652 0.38407 0.40228 0.44099 0.48297 0.51254 0.53691 0.59799 -1.68693527e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.60140 2.52108 2.47560 2.59455 2.89626 2.55972 2.74295 2.42754 2.49939 2.51229 2.05500 2.05921 2.05902 1.87251 2.30236 2.10832 1.83845 2.27907 2.16567 1.90091 2.25500 2.12727 1.88655 1.92637 2.12797 2.10839 2.04683 1.86541 1.92016 1.91954 1.91830 1.91834 1.92137 -0.00017 -3.14113 3.14123 0.00027 0.00032 3.13778 -3.14111 -0.00364 -0.00004 3.14097 3.14006 -0.00143 -0.00080 3.14090 -0.00035 -3.13817 3.12410 -1.07699 1.04229 -0.02209 2.06001 -2.10390 0.00023 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 -0.00015 0.00003 -0.00014 0.00001 0.00004 0.00001 -0.00000 -0.00003 -0.00004 -0.00002 0.00013 -0.00157 -0.00154 -0.00154 -0.00176 -0.00174 -0.00174 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00007 -0.00001 -0.00006 0.00002 -0.00011 0.00002 -0.00012 0.00000 0.00005 0.00000 -0.00000 -0.00006 -0.00006 -0.00002 0.00010 -0.00160 -0.00157 -0.00157 -0.00174 -0.00172 -0.00172 0.00001 2.60141 2.52108 2.47560 2.59455 2.89626 2.55972 2.74295 2.42754 2.49939 2.51229 2.05500 2.05921 2.05901 1.87251 2.30235 2.10833 1.83845 2.27907 2.16567 1.90091 2.25501 2.12726 1.88655 1.92636 2.12797 2.10839 2.04683 1.86542 1.92019 1.91949 1.91831 1.91833 1.92138 -0.00019 -3.14120 3.14122 0.00020 0.00034 3.13767 -3.14109 -0.00376 -0.00004 3.14102 3.14006 -0.00143 -0.00085 3.14084 -0.00036 -3.13807 3.12250 -1.07856 1.04073 -0.02384 2.05829 -2.10561 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002469 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.145577e-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 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3766 1.3341 1.31 1.373 1.5326 1.3545 1.4515 1.2846 1.3226 1.3294 1.0875 1.0897 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 107.287 131.9153 120.7978 105.3353 130.5808 124.0838 108.9139 129.2019 121.8837 108.0912 110.3726 121.9236 120.8016 117.2748 106.8802 110.0169 109.9815 109.9107 109.9128 110.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -0.0098 -179.9736 179.9791 0.0153 0.0181 179.7817 -179.9723 -0.2087 -0.0024 179.9644 179.9122 -0.0819 -0.0456 179.9602 -0.0198 -179.804 178.9976 -61.7069 59.719 -1.2658 118.0298 -120.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.376596 0.000000 1.334146 2.183211 0.000000 2.187733 2.182456 1.354549 0.000000 2.186255 1.372989 2.136684 1.284492 0.000000 2.643818 1.532597 3.690083 3.646199 2.567376 0.000000 2.516780 3.609457 1.451456 2.453377 3.517214 5.081835 0.000000 3.334367 4.189245 2.050883 2.485377 3.735569 5.716453 1.087462 0.000000 2.864000 4.043982 2.091859 3.156025 4.115052 5.427246 1.089661 1.782371 0.000000 2.861704 4.044619 2.091845 3.160188 4.118572 5.427758 1.089609 1.782404 1.786108 0.000000 3.805606 2.498376 4.651639 4.258872 3.001077 1.322659 6.095191 6.581997 6.503161 6.505594 0.000000 3.110862 2.490683 4.379354 4.668989 3.753775 1.329460 5.622312 6.424480 5.829302 5.827612 2.264571 0.000000 1.310002 2.453678 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0.045262 0.056427 0.071687 2.428393 2.038205 1.768105 2.237074 1.670926 1.699116 0.181673 1.894302 0.198143 0.238341 6.030485307544D+02 -2.1910 5.1120 1.1172 5.6728 -63.9412 -40.3732 -62.1697 10.0383 -0.2519 0.2751 -8.4465 15.1215 -6.6750 10.0383 -0.2519 0.2751 -501.3052 -95.1613 -136.0070 -143.5245 -21.2886 -51.1715 -185.5879 -57.8578 -43.6057 2.1387 -3148.9704 -916.8883 -728.2050 -106.8860 -532.9788 -124.0925 -36.0695 -538.9992 -34.4475 -701.0927 -733.4161 -307.4404 7.4276 -166.8368 -88.6426 0 -604.8299431 4.509E-9 4.6E-6 -6.2797785,11.2424802,-4.9627017,7.4632665,-0.1872612,0.204556 C01 [X(C3H3B1F3N3)] -0.8620009 2.0112171 0.4395531 -0.000000791 -0.000002131 0.000000834 0.000000102 -0.000000810 -0.000003448 0.000000846 0.000001870 0.000003588 0.000001499 0.000007194 -0.000001718 0.000001601 0.000004875 -0.000004774 -0.000000757 -0.000003931 -0.000007647 -0.000000679 0.000001463 0.000003026 0.000002063 0.000008487 0.000006589 -0.000000865 -0.000001040 0.000005005 0.000001149 0.000001329 0.000011255 -0.000000250 -0.000001406 -0.000011409 -0.000002505 -0.000009206 -0.000005654 -0.000001412 -0.000006694 0.000004354 145.8584096 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6609,1.6543,1.1359;3.1538,.4221,.77;2.0325,2.1612,.0739;2.118,1.2782,-.9497;2.7779,.2551,-.5399;3.9548,-.6095,1.572;1.3398,3.4294,-.0634;.9772,3.4819,-1.0873;.5005,3.473,.6302;2.0277,4.2521,.1293;4.3455,-1.7567,1.0425;4.2848,-.3795,2.8391;2.7196,2.3212,2.262; 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 0 145.8584096 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6591,1.6536,1.1366;3.1544,.4226,.7701;2.0327,2.1614,.0738;2.1221,1.2801,-.951;2.7821,.2573,-.5411;3.9543,-.6097,1.5721;1.3401,3.4295,-.0636;.9669,3.4767,-1.0839;.5081,3.4777,.6384;2.0306,4.2528,.1175;4.3475,-1.7557,1.0414;4.2807,-.3821,2.8406;2.7144,2.3188,2.2638; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QFBF2/Reactant/MeQFBF2.ch chk=MeQFBF2_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). 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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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10454 0.88470 0.20645 0.23025 0.18381 0.76162 0.50099 0.52256 0.44151 0.37735 0.25243 0.07539 -0.05585 0.30699 0.03876 0.07019 0.04236 0.04373 0.03497 0.05079 0.02276 0.01749 1.10427 0.88481 0.20982 0.22593 0.21247 0.74240 0.51846 0.52391 0.50503 0.52619 0.35095 0.20585 0.14233 -0.16067 0.03576 0.09168 0.06209 0.01881 0.01528 0.01955 0.00903 0.00970 1.09534 0.89600 0.28288 0.26019 0.25183 0.86404 0.64118 0.60298 0.58406 0.61825 0.47279 0.35373 0.28917 -0.30561 -0.05610 -0.05541 0.00692 0.01102 0.00988 0.01428 0.00784 0.00703 1.09598 0.89540 0.24179 0.21401 0.27332 0.94046 0.55620 0.51200 0.61859 0.80116 0.36412 0.17041 0.29031 -0.11371 0.02866 0.06423 0.08007 0.01036 0.00935 0.02039 0.01004 0.00977 1.09582 0.89547 0.21480 0.27025 0.26097 0.91730 0.50698 0.60810 0.59540 0.79393 0.33882 0.32439 0.29463 -0.04327 0.00314 0.03333 -0.02348 0.01265 0.00629 0.00998 0.01011 0.01054 1.13256 0.85432 0.11063 0.17849 0.18137 0.64581 0.24969 0.32598 0.31945 0.24826 0.05572 0.02120 0.07188 -0.08419 0.00388 0.00060 -0.00954 0.07826 0.05297 0.09747 0.04212 0.04336 1.10433 0.88495 0.21812 0.18552 0.23588 0.73972 0.52489 0.46446 0.55655 0.49475 0.28353 0.16347 0.35037 0.13650 0.00619 0.00199 -0.00008 0.01217 0.00962 0.00407 0.01271 0.01919 0.26889 0.46582 0.02351 0.00291 0.00570 0.00334 0.01307 0.27033 0.47483 0.02621 -0.00731 0.01018 0.00338 0.00850 0.27033 0.47489 0.02658 -0.00706 0.00756 0.00917 0.00534 1.07784 0.91686 0.39804 0.37172 0.41020 1.07896 0.79673 0.76416 0.81767 0.86549 0.59373 0.46292 0.58146 -0.19568 0.02492 0.00964 0.02448 0.00057 0.00033 0.00135 0.00123 0.00106 1.07784 0.91687 0.40009 0.41510 0.36491 1.07921 0.79926 0.82301 0.75487 0.86207 0.60232 0.61101 0.43624 -0.18757 0.02981 0.03021 0.01797 0.00207 0.00113 0.00100 0.00009 0.00011 1.07786 0.91680 0.42528 0.40137 0.34843 1.08573 0.83740 0.80064 0.71909 0.89378 0.61712 0.56737 0.46033 -0.01755 -0.00266 -0.01023 -0.00249 0.00211 0.00109 0.00229 0.00041 0.00037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F F -0.113773 -0.253655 0.147705 -0.092931 -0.136164 0.379683 -0.408914 0.216760 0.213887 0.213196 -0.003664 -0.037601 -0.124530 -0.00000 alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.500962 -0.448623 -0.401196 -0.378719 -0.369229 0.026401 0.036842 0.045264 0.056424 0.071687 2.428535 2.038212 1.768184 2.237090 1.670856 1.699041 0.181550 1.894485 0.198122 0.203287 6.030487630166D+02 -2.1990 5.1088 1.1194 5.6735 -63.9719 -40.3721 -62.1896 10.0364 -0.2177 0.2898 -8.4607 15.1391 -6.6784 10.0364 -0.2177 0.2898 -501.3906 -95.1958 -136.0268 -143.5231 -21.2419 -50.9905 -185.6375 -57.8596 -43.5866 2.1972 -3148.8211 -916.7317 -729.1152 -106.3337 -531.5974 -123.9743 -35.9108 -538.5521 -34.0592 -700.9508 -733.3833 -307.6007 7.6693 -166.6777 -88.5915 GINC-IRENE3258 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-604.8299427 RMSD=2.235e-09 Dipole=-0.8651474,2.0099693,0.44041 Quadrupole=-6.2903074,11.2555186,-4.9652113,7.4618275,-0.1618665,0.215486 PG=C01 [X(C3H3B1F3N3)] 0 2.6591359641 1.6536032983 1.1366140744 0 3.1544042824 0.4226027684 0.7700563792 0 2.0326854876 2.1613718943 0.0737515704 0 2.1220647717 1.2800904727 -0.9510203225 0 2.782144241 0.257253588 -0.5411186748 0 3.9542599977 -0.609744583 1.572143267 0 1.3401111063 3.4295227619 -0.0635802832 0 0.9669188861 3.476696031 -1.083911731 0 0.5080713933 3.4776606545 0.6383842913 0 2.0305846679 4.2527586875 0.1174652473 0 4.3474757093 -1.7556607632 1.0414031532 0 4.2806969466 -0.3821449224 2.840647107 0 2.714387436 2.3188301421 2.2637901017 Gaussian 16 GINC-IRENE3534 ZOUBRITL MeQFBF2 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=300 145.8584096 0 1 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/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;2.7239,2.3452,2.3257; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQFBF2.log nprocshared=64 mem=30GB chk=MeQFBF2.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 MeQFBF2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3831 1.3416 1.35 1.3691 1.5361 1.3488 1.4512 1.2857 1.3228 1.3286 1.0873 1.09 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.00823 0.01576 0.01760 0.02280 0.02379 0.06200 0.07295 0.07581 0.07978 0.12764 0.15988 0.16056 0.16224 0.24249 0.24919 0.25001 0.25045 0.28730 0.30973 0.34810 0.34824 0.35123 0.38262 0.39664 0.42774 0.46000 0.49910 0.54599 0.58987 0.60027 0.61269 0.72241 -7.15108542e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.60139 2.52117 2.47555 2.59457 2.89619 2.55973 2.74286 2.42734 2.49946 2.51232 2.05501 2.05916 2.05906 1.87249 2.30237 2.10832 1.83842 2.27938 2.16539 1.90086 2.25487 2.12745 1.88658 1.92643 2.12791 2.10852 2.04676 1.86547 1.91983 1.91987 1.91822 1.91834 1.92139 0.00001 -3.14065 3.14145 0.00079 0.00007 3.13909 -3.14139 -0.00237 -0.00009 3.14065 3.13997 -0.00140 -0.00055 3.14127 -0.00013 -3.13938 3.13811 -1.06322 1.05608 -0.00634 2.07552 -2.08837 0.00014 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00009 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00023 -0.00037 0.00003 -0.00012 -0.00009 0.00016 -0.00015 -0.00014 -0.00005 0.00010 0.00000 -0.00000 -0.00001 0.00012 0.00002 -0.00015 0.00007 -0.00050 0.00044 -0.00012 0.00012 -0.00000 0.00004 -0.00011 0.00030 -0.00028 -0.00003 -0.00013 0.00002 -0.00000 0.00004 0.00004 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00007 0.00001 -0.00007 0.00001 0.00006 -0.00063 -0.00065 -0.00060 -0.00069 -0.00070 -0.00065 -0.00001 0.00021 0.00024 0.00005 0.00011 0.00013 -0.00011 0.00019 0.00024 -0.00000 -0.00009 -0.00000 -0.00000 -0.00000 -0.00007 -0.00001 0.00008 -0.00005 0.00026 -0.00021 0.00013 -0.00003 -0.00010 -0.00007 0.00008 -0.00021 0.00015 0.00006 0.00011 0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00005 -0.00002 0.00001 0.00004 0.00005 -0.00000 -0.00000 -0.00006 0.00003 0.00000 0.00002 0.00001 0.00006 0.00004 -0.00003 0.00002 -0.00013 -0.00008 -0.00017 -0.00020 -0.00014 -0.00023 0.00000 -0.00002 -0.00013 0.00008 -0.00000 0.00004 0.00006 0.00003 0.00010 -0.00006 0.00001 -0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00024 0.00023 0.00001 0.00009 -0.00010 -0.00003 -0.00004 0.00009 -0.00012 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00002 -0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00010 0.00003 0.00001 0.00003 -0.00006 0.00006 -0.00003 -0.00002 0.00007 -0.00077 -0.00073 -0.00077 -0.00088 -0.00085 -0.00089 -0.00001 2.60137 2.52104 2.47563 2.59457 2.89623 2.55978 2.74289 2.42744 2.49941 2.51233 2.05500 2.05916 2.05905 1.87254 2.30238 2.10826 1.83843 2.27914 2.16562 1.90087 2.25496 2.12735 1.88655 1.92639 2.12800 2.10840 2.04679 1.86546 1.91986 1.91985 1.91825 1.91836 1.92135 -0.00003 -3.14067 3.14145 0.00081 0.00011 3.13903 -3.14139 -0.00246 -0.00006 3.14066 3.14000 -0.00146 -0.00048 3.14124 -0.00015 -3.13931 3.13734 -1.06395 1.05531 -0.00722 2.07467 -2.08925 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.001441 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.572562e-08 Optimization completed. -- Stationary point found. 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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 0.0008 -179.946 179.992 0.0452 0.0037 179.8569 -179.9886 -0.1355 -0.0054 179.9459 179.9069 -0.0802 -0.0313 179.9816 -0.0072 -179.8731 179.8003 -60.918 60.5091 -0.3634 118.9183 -119.6545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00071 0.00032 0.00013 -0.00018 0.00016 0.00075 -0.00052 -0.00006 0.00160 -0.00060 0.00010 0.00012 -0.00009 -0.00016 0.00013 -0.00109 0.00215 -0.00023 -0.00273 -0.00044 0.00040 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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10454 0.88470 0.20645 0.23025 0.18381 0.76162 0.50099 0.52256 0.44151 0.37735 0.25243 0.07539 -0.05585 0.30699 0.03876 0.07019 0.04236 0.04373 0.03497 0.05079 0.02276 0.01749 1.10427 0.88481 0.20982 0.22593 0.21247 0.74240 0.51846 0.52391 0.50503 0.52619 0.35095 0.20585 0.14233 -0.16067 0.03576 0.09168 0.06209 0.01881 0.01528 0.01955 0.00903 0.00970 1.09534 0.89600 0.28288 0.26019 0.25183 0.86404 0.64118 0.60298 0.58406 0.61825 0.47279 0.35373 0.28917 -0.30561 -0.05610 -0.05541 0.00692 0.01102 0.00988 0.01428 0.00784 0.00703 1.09598 0.89540 0.24179 0.21401 0.27332 0.94046 0.55620 0.51200 0.61859 0.80116 0.36412 0.17041 0.29031 -0.11371 0.02866 0.06423 0.08007 0.01036 0.00935 0.02039 0.01004 0.00977 1.09582 0.89547 0.21480 0.27025 0.26097 0.91730 0.50698 0.60810 0.59540 0.79393 0.33882 0.32439 0.29463 -0.04327 0.00314 0.03333 -0.02348 0.01265 0.00629 0.00998 0.01011 0.01054 1.13256 0.85432 0.11063 0.17849 0.18137 0.64581 0.24969 0.32598 0.31945 0.24826 0.05572 0.02120 0.07188 -0.08419 0.00388 0.00060 -0.00954 0.07826 0.05297 0.09747 0.04212 0.04336 1.10433 0.88495 0.21812 0.18552 0.23588 0.73972 0.52489 0.46446 0.55655 0.49475 0.28353 0.16347 0.35037 0.13650 0.00619 0.00199 -0.00008 0.01217 0.00962 0.00407 0.01271 0.01919 0.26889 0.46582 0.02351 0.00291 0.00570 0.00334 0.01307 0.27033 0.47483 0.02621 -0.00731 0.01018 0.00338 0.00850 0.27033 0.47489 0.02658 -0.00706 0.00756 0.00917 0.00534 1.07784 0.91686 0.39804 0.37172 0.41020 1.07896 0.79673 0.76416 0.81767 0.86549 0.59373 0.46292 0.58146 -0.19568 0.02492 0.00964 0.02448 0.00057 0.00033 0.00135 0.00123 0.00106 1.07784 0.91687 0.40009 0.41510 0.36491 1.07921 0.79926 0.82301 0.75487 0.86207 0.60232 0.61101 0.43624 -0.18757 0.02981 0.03021 0.01797 0.00207 0.00113 0.00100 0.00009 0.00011 1.07786 0.91680 0.42528 0.40137 0.34843 1.08573 0.83740 0.80064 0.71909 0.89378 0.61712 0.56737 0.46033 -0.01755 -0.00266 -0.01023 -0.00249 0.00211 0.00109 0.00229 0.00041 0.00037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F F -0.113773 -0.253655 0.147705 -0.092931 -0.136164 0.379683 -0.408914 0.216760 0.213887 0.213196 -0.003664 -0.037601 -0.124530 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 -0.500962 -0.448623 -0.401196 -0.378719 -0.369229 0.026401 0.036842 0.045264 0.056424 0.071687 2.428534 2.038212 1.768184 2.237090 1.670856 1.699041 0.181550 1.894485 0.198122 0.203287 6.030487634432D+02 -2.1990 5.1088 1.1194 5.6735 -63.9719 -40.3721 -62.1896 10.0364 -0.2177 0.2898 -8.4607 15.1391 -6.6784 10.0364 -0.2177 0.2898 -501.3905 -95.1958 -136.0268 -143.5231 -21.2419 -50.9905 -185.6375 -57.8596 -43.5866 2.1972 -3148.8210 -916.7317 -729.1152 -106.3337 -531.5974 -123.9743 -35.9108 -538.5521 -34.0592 -700.9507 -733.3833 -307.6007 7.6693 -166.6777 -88.5915 0 -604.8299427 6.557E-9 2.955E-5 -6.2903064,11.2555179,-4.9652115,7.461827,-0.1618642,0.2154853 C01 [X(C3H3B1F3N3)] -0.8651473 2.0099692 0.4404103 -0.000006732 -0.000009151 -0.000041473 -0.000001842 0.000005700 -0.000024351 0.000044075 -0.000031602 0.000062909 -0.000060079 0.000084761 -0.000043650 0.000038542 -0.000069866 0.000013902 0.000017409 -0.000040030 0.000020214 -0.000019601 0.000017786 -0.000013446 0.000007167 0.000007047 0.000005040 -0.000000366 0.000000706 0.000002735 -0.000004074 -0.000000983 0.000019318 -0.000006585 0.000024041 -0.000004832 -0.000005849 -0.000000529 -0.000019041 -0.000002065 0.000012119 0.000022675 145.8584096 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6591,1.6536,1.1366;3.1544,.4226,.7701;2.0327,2.1614,.0738;2.1221,1.2801,-.951;2.7821,.2573,-.5411;3.9543,-.6097,1.5721;1.3401,3.4295,-.0636;.9669,3.4767,-1.0839;.5081,3.4777,.6384;2.0306,4.2528,.1175;4.3475,-1.7557,1.0414;4.2807,-.3821,2.8406;2.7144,2.3188,2.2638; Gaussian 16 GINC-IRENE3534 ZOUBRITL MeQFBF2 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 0 145.8584096 AuxInfo=1/0/N:7,2,1,6,13,11,12,5,4,3/E:(6,7)/CRV:2.3,3.3,8.2,9.2/rA:13nC3C3NN2N2BCHHHFFF/rB:s1;s1;s3;s2s4;s2;s3;s7;s7;s7;s6;s6;s1;/rC:2.6591,1.6536,1.1366;3.1544,.4226,.7701;2.0327,2.1614,.0738;2.1221,1.2801,-.951;2.7821,.2573,-.5411;3.9543,-.6097,1.5721;1.3401,3.4295,-.0636;.9669,3.4767,-1.0839;.5081,3.4777,.6384;2.0306,4.2528,.1175;4.3475,-1.7557,1.0414;4.2807,-.3821,2.8406;2.7144,2.3188,2.2638; MeQFBF2 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 1 1 1 2 2 3 3 4 6 6 7 7 7 2 3 13 5 6 4 7 5 11 12 8 9 10 1.3766 1.3341 1.31 1.373 1.5326 1.3545 1.4515 1.2845 1.3227 1.3295 1.0875 1.0897 1.0896 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 10 107.286 131.9159 120.7981 105.3334 130.5989 124.0676 108.9114 129.1946 121.8938 108.0931 110.3761 121.92 120.8095 117.2705 106.8835 109.9983 110.0003 109.906 109.913 110.0875 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 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 0.0008 -179.946 179.992 0.0452 0.0037 179.8569 -179.9886 -0.1355 -0.0054 179.9459 179.9069 -0.0802 -0.0313 179.9816 -0.0072 -179.8731 179.8003 -60.918 60.5091 -0.3634 118.9183 -119.6545 0.0078 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. 0.00041 0.00506 0.00809 0.00942 0.02571 0.04981 0.05934 0.05945 0.06268 0.07315 0.09388 0.13366 0.13850 0.14425 0.17499 0.18231 0.18373 0.19542 0.21917 0.27267 0.29383 0.33963 0.34672 0.35140 0.35866 0.37652 0.38405 0.40181 0.44003 0.48288 0.51253 0.53673 0.59782 Angle between quadratic step and forces= 82.35 degrees. 1 2 3 0.00596938 0.00003141 0.00000000 0.00003046 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.60139 2.52117 2.47555 2.59457 2.89619 2.55973 2.74286 2.42734 2.49946 2.51232 2.05501 2.05916 2.05906 1.87249 2.30237 2.10832 1.83842 2.27938 2.16539 1.90086 2.25487 2.12745 1.88658 1.92643 2.12791 2.10852 2.04676 1.86547 1.91983 1.91987 1.91822 1.91834 1.92139 0.00001 -3.14065 3.14145 0.00079 0.00007 3.13909 -3.14139 -0.00237 -0.00009 3.14065 3.13997 -0.00140 -0.00055 3.14127 -0.00013 -3.13938 3.13811 -1.06322 1.05608 -0.00634 2.07552 -2.08837 0.00014 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00009 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 -0.00010 0.00005 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2.42754 2.49939 2.51229 2.05500 2.05921 2.05902 1.87251 2.30236 2.10832 1.83845 2.27907 2.16567 1.90091 2.25500 2.12727 1.88655 1.92637 2.12797 2.10839 2.04683 1.86541 1.92016 1.91954 1.91830 1.91834 1.92137 -0.00017 -3.14113 3.14123 0.00027 0.00032 3.13778 -3.14111 -0.00364 -0.00004 3.14097 3.14006 -0.00143 -0.00080 3.14090 -0.00035 -3.13817 3.12408 -1.07701 1.04227 -0.02212 2.05999 -2.10392 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.022398 0.005969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974681e-07 0.000000 1.376596 0.000000 1.334146 2.183211 0.000000 2.187733 2.182456 1.354549 0.000000 2.186255 1.372989 2.136684 1.284492 0.000000 2.643818 1.532597 3.690083 3.646199 2.567376 0.000000 2.516780 3.609457 1.451456 2.453377 3.517214 5.081835 0.000000 3.334367 4.189245 2.050883 2.485377 3.735569 5.716453 1.087462 0.000000 2.864000 4.043982 2.091859 3.156025 4.115052 5.427246 1.089661 1.782371 0.000000 2.861704 4.044619 2.091845 3.160188 4.118572 5.427758 1.089609 1.782404 1.786108 0.000000 3.805606 2.498376 4.651639 4.258872 3.001077 1.322659 6.095191 6.581997 6.503161 6.505594 0.000000 3.110862 2.490683 4.379354 4.668989 3.753775 1.329460 5.622312 6.424480 5.829302 5.827612 2.264571 0.000000 1.310002 2.453678 2.299082 3.429990 3.481695 3.254567 2.922144 3.949862 2.975342 2.968902 4.556609 3.175115 0.000000 2.6816383 0.9259759 0.6913308 1 -604.829942750 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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=926394177. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.80D-14 2.38D-09 XBig12= 2.87D+01 2.44D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.80D-14 2.38D-09 XBig12= 4.70D+00 3.41D-01. 39 vectors produced by pass 2 Test12= 1.80D-14 2.38D-09 XBig12= 1.09D-01 3.96D-02. 39 vectors produced by pass 3 Test12= 1.80D-14 2.38D-09 XBig12= 1.90D-03 8.10D-03. 39 vectors produced by pass 4 Test12= 1.80D-14 2.38D-09 XBig12= 3.20D-05 7.49D-04. 39 vectors produced by pass 5 Test12= 1.80D-14 2.38D-09 XBig12= 2.92D-07 6.72D-05. 39 vectors produced by pass 6 Test12= 1.80D-14 2.38D-09 XBig12= 2.23D-09 5.01D-06. 19 vectors produced by pass 7 Test12= 1.80D-14 2.38D-09 XBig12= 1.23D-11 2.81D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 2.38D-09 XBig12= 6.85D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 295 with 42 vectors. Isotropic polarizability for W= 0.000000 73.46 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 -0.500962 -0.448623 -0.401196 -0.378719 -0.369229 0.026401 0.036842 0.045264 0.056424 0.071687 2.428533 2.038212 1.768184 2.237090 1.670856 1.699041 0.181550 1.894485 0.198122 0.203287 6.030487637661D+02 PT11312.700S Fri Mar 5 11:56:19 2021 -14.48572 -10.44685 -10.35264 -10.32484 -6.97394 -1.40683 -1.35314 -1.32395 -1.24116 -1.05538 -0.93845 -0.86518 -0.77724 -0.74508 -0.69421 -0.67705 -0.64603 -0.63818 -0.62272 -0.60870 -0.59222 -0.58482 -0.55966 -0.53701 -0.53130 -0.52966 -0.52093 -0.50096 -0.44862 -0.40120 -0.37872 -0.36923 0.02640 0.03684 0.04526 0.05642 0.07169 0.07171 0.08445 0.08556 0.08841 0.11441 0.11681 0.13023 0.13825 0.15171 0.15800 0.16571 0.17061 0.17941 0.18250 0.18640 0.19536 0.19576 0.20802 0.22705 0.23463 0.23903 0.25208 0.25256 0.26050 0.27651 0.28744 0.29789 0.30757 0.31464 0.31838 0.32519 0.33198 0.34413 0.35232 0.35866 0.36809 0.37450 0.37475 0.39116 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0.07056 -0.00791 -0.08039 0.00001 0.00241 0.06763 0.02052 -0.03448 -0.06251 -0.05887 0.03570 -0.00401 -0.04080 -0.02469 0.03015 -0.06497 0.03020 0.02373 0.02277 0.04044 -0.02453 -0.02674 0.02815 -0.03623 0.05349 0.00950 0.00393 -0.00006 0.04300 -0.00018 0.00061 -0.10535 0.00057 0.14506 -0.40778 -0.00204 -0.00488 -0.01928 0.00793 -0.03801 0.06334 0.03180 -0.09750 -0.02434 0.02677 0.00078 0.00918 -0.00975 -0.02132 -0.01927 0.03197 0.00590 -0.04892 0.08460 -0.05396 -0.00477 -0.00060 0.00671 -0.00808 0.01330 -0.02223 0.10011 0.03328 0.05382 -0.00918 0.00054 -0.00097 0.00041 0.00038 0.00074 -0.00248 0.00045 0.00217 0.00004 0.00043 0.00047 -0.00029 -0.00061 0.00022 -0.00129 0.00395 0.00038 -0.00367 -0.00007 -0.00036 -0.00043 -0.00072 -0.00032 -0.00008 -0.00022 0.00141 -0.00006 -0.00085 0.00074 0.00071 0.00032 0.00013 -0.00018 0.00016 0.00075 -0.00052 -0.00006 0.00160 -0.00060 0.00010 0.00012 -0.00009 -0.00016 0.00013 -0.00109 0.00215 -0.00023 -0.00273 -0.00044 0.00040 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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10454 0.88470 0.20645 0.23025 0.18381 0.76162 0.50099 0.52256 0.44151 0.37735 0.25243 0.07539 -0.05585 0.30699 0.03876 0.07019 0.04236 0.04373 0.03497 0.05079 0.02276 0.01749 1.10427 0.88481 0.20982 0.22593 0.21247 0.74240 0.51846 0.52391 0.50503 0.52619 0.35095 0.20585 0.14233 -0.16067 0.03576 0.09168 0.06209 0.01881 0.01528 0.01955 0.00903 0.00970 1.09534 0.89600 0.28288 0.26019 0.25183 0.86404 0.64118 0.60298 0.58406 0.61825 0.47279 0.35373 0.28917 -0.30561 -0.05610 -0.05541 0.00692 0.01102 0.00988 0.01428 0.00784 0.00703 1.09598 0.89540 0.24179 0.21401 0.27332 0.94046 0.55620 0.51200 0.61859 0.80116 0.36412 0.17041 0.29031 -0.11371 0.02866 0.06423 0.08007 0.01036 0.00935 0.02039 0.01004 0.00977 1.09582 0.89547 0.21480 0.27025 0.26097 0.91730 0.50698 0.60810 0.59540 0.79393 0.33882 0.32439 0.29463 -0.04327 0.00314 0.03333 -0.02348 0.01265 0.00629 0.00998 0.01011 0.01054 1.13256 0.85432 0.11063 0.17849 0.18137 0.64581 0.24969 0.32598 0.31945 0.24826 0.05572 0.02120 0.07188 -0.08419 0.00388 0.00060 -0.00954 0.07826 0.05297 0.09747 0.04212 0.04336 1.10433 0.88495 0.21812 0.18552 0.23588 0.73972 0.52489 0.46446 0.55655 0.49475 0.28353 0.16347 0.35037 0.13650 0.00619 0.00199 -0.00008 0.01217 0.00962 0.00407 0.01271 0.01919 0.26889 0.46582 0.02351 0.00291 0.00570 0.00334 0.01307 0.27033 0.47483 0.02621 -0.00731 0.01018 0.00338 0.00850 0.27033 0.47489 0.02658 -0.00706 0.00756 0.00917 0.00534 1.07784 0.91686 0.39804 0.37172 0.41020 1.07896 0.79673 0.76416 0.81767 0.86549 0.59373 0.46292 0.58146 -0.19568 0.02492 0.00964 0.02448 0.00057 0.00033 0.00135 0.00123 0.00106 1.07784 0.91687 0.40009 0.41510 0.36491 1.07921 0.79926 0.82301 0.75487 0.86207 0.60232 0.61101 0.43624 -0.18757 0.02981 0.03021 0.01797 0.00207 0.00113 0.00100 0.00009 0.00011 1.07786 0.91680 0.42528 0.40137 0.34843 1.08573 0.83740 0.80064 0.71909 0.89378 0.61712 0.56737 0.46033 -0.01755 -0.00266 -0.01023 -0.00249 0.00211 0.00109 0.00229 0.00041 0.00037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C N N N B C H H H F F F -0.113773 -0.253655 0.147706 -0.092931 -0.136165 0.379683 -0.408914 0.216760 0.213887 0.213196 -0.003664 -0.037601 -0.124530 -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 F -0.113773 -0.253655 0.147706 -0.092931 -0.136165 0.379683 0.234929 -0.003664 -0.037601 -0.124530 -0.00000 60.351 -19.565 84.557 10.617 -1.216 75.468 59.146 -14.731 79.854 8.802 3.078 78.415 -11.1877 -4.8243 -0.0011 -0.0010 -0.0008 10.0870 60.4009 70.4502 103.1102 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 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 60.1048 70.0645 103.0989 113.1038 248.5626 262.5906 319.1370 335.1437 356.3060 553.9115 595.6064 641.6186 706.1102 721.7799 763.1100 789.8962 1026.9421 1058.9603 1155.5077 1202.2597 1253.8716 1274.9410 1349.2563 1392.7340 1447.5684 1455.2201 1486.4514 1502.5253 1585.0038 1643.2338 3081.1721 3167.0852 3194.7995 2.6771 1.5441 4.8766 10.8459 5.4515 4.5867 8.7795 11.8642 12.9981 6.9881 11.3388 11.4524 11.1069 11.4318 12.2200 7.3631 2.7025 6.3893 1.3180 6.8781 12.0279 3.3406 12.2065 10.3925 2.2834 2.2570 1.0356 1.0782 7.6777 9.9880 1.0326 1.1073 1.1053 0.0057 0.0045 0.0305 0.0817 0.1984 0.1863 0.5268 0.7851 0.9722 1.2633 2.3699 2.7778 3.2628 3.5089 4.1927 2.7068 1.6792 4.2215 1.0368 5.8575 11.1416 3.1993 13.0927 11.8770 2.8191 2.8161 1.3481 1.4341 11.3643 15.8901 5.7756 6.5437 6.6467 0.4871 0.5315 1.7498 0.8889 5.8820 1.9888 4.2118 8.7459 7.6703 17.1096 18.2001 42.3899 4.8737 13.4576 22.1387 10.2058 26.0336 133.3657 0.0328 196.0844 56.2522 43.0740 330.8137 113.4688 189.8939 55.4175 17.8451 4.3337 307.2733 320.5052 19.8888 5.1466 0.2611 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.06 0.03 -0.02 0.05 0.03 -0.02 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.42 0.22 -0.14 -0.36 -0.27 -0.35 -0.19 -0.01 0.55 -0.16 -0.08 0.06 0.17 0.09 -0.06 -0.08 -0.04 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.05 -0.02 0.01 -0.06 -0.03 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.49 0.25 -0.16 -0.34 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-0.05 0.08 -0.15 0.03 -0.06 0.18 0.11 0.12 -0.09 0.22 -0.01 0.18 0.28 0.21 -0.19 0.34 0.20 -0.18 0.33 -0.25 0.32 -0.26 -0.04 0.15 0.11 0.05 -0.12 -0.03 0.40 0.20 -0.14 0.28 0.14 -0.10 0.35 0.18 -0.12 -0.25 -0.13 0.09 -0.26 -0.13 0.09 0.12 0.06 -0.04 0.01 0.01 -0.01 -0.10 -0.06 0.03 0.07 -0.25 0.07 -0.20 0.19 -0.04 -0.01 -0.01 0.01 -0.04 -0.02 0.01 -0.32 -0.16 0.11 0.07 -0.01 0.22 0.05 -0.03 0.11 0.10 -0.11 0.16 0.10 -0.08 0.17 0.10 -0.06 0.18 -0.01 -0.14 -0.24 0.08 -0.19 -0.04 0.17 -0.36 -0.08 0.02 -0.12 -0.12 0.02 -0.12 -0.10 0.01 -0.17 -0.21 -0.29 0.36 -0.30 -0.08 0.25 0.11 0.12 -0.19 0.08 0.03 -0.17 -0.16 0.10 -0.07 0.20 -0.09 0.25 0.10 -0.13 0.09 -0.24 0.03 0.01 0.10 0.09 -0.22 -0.05 0.25 -0.59 -0.13 -0.03 -0.10 -0.21 -0.02 -0.09 -0.21 -0.06 0.07 -0.05 0.05 0.01 0.15 -0.09 0.12 -0.09 -0.01 -0.06 -0.10 0.09 -0.11 0.10 -0.07 0.13 -0.01 -0.01 0.04 0.03 0.00 0.03 0.06 0.21 -0.28 0.21 -0.15 0.28 -0.04 -0.14 0.24 -0.05 -0.16 0.28 -0.04 -0.15 0.28 -0.05 0.02 -0.27 -0.32 -0.01 0.24 0.33 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