Gaussian 16 GINC-IRENE3391 ZOUBRITL MeQMeBF2-H+ 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 1 1 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,9.2/rA:17nC3C3NN2NBHCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.5544,1.6105,1.1739;3.1522,.421,.8141;2.0549,2.1479,.0282;2.2991,1.3886,-1.0074;2.9441,.3724,-.5293;3.9105,-.6793,1.6229;3.2356,-.3568,-1.172;1.3375,3.4145,-.1353;1.0449,3.4846,-1.179;.4602,3.407,.5089;2.0048,4.2322,.1334;4.0958,-.542,2.9092;4.3567,-1.7324,.9768;2.4122,2.2955,2.5459;1.8878,1.6466,3.2158;3.3838,2.5068,2.9414;1.8664,3.2089,2.4336; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQMeBF2-H+.log nprocshared=64 mem=30GB chk=MeQMeBF2-H+.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-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.379 1.3606 1.54 1.3603 1.562 1.3071 1.4647 1.2951 1.0148 1.3067 1.3136 1.0863 1.0885 1.0891 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|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 A27 A28 2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 106.2692 131.0061 122.7247 102.84 133.0723 124.0872 111.6567 127.9766 120.362 104.8584 114.3751 127.3931 118.2318 120.2995 118.3526 121.3472 107.154 108.8336 108.7609 110.6069 110.708 110.6744 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|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 D30 D31 D32 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 7 0.0189 179.7736 179.9258 -0.3195 -0.1597 -179.3608 179.9238 0.7227 -59.0469 60.9531 -179.0469 120.8469 -119.1531 0.8469 0.1307 -179.9312 -179.653 0.2852 -1.3302 178.9747 178.381 -1.3141 0.2333 179.5034 -176.8657 -57.2316 63.4198 3.9948 123.6288 -115.7197 -0.227 179.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00217 0.00749 0.01201 0.01450 0.01774 0.02405 0.04532 0.05089 0.06738 0.07071 0.07183 0.07636 0.07897 0.14033 0.14344 0.15261 0.16019 0.16140 0.16301 0.16641 0.17755 0.24205 0.24843 0.25166 0.26649 0.28694 0.30260 0.33465 0.34934 0.35207 0.35321 0.36018 0.36851 0.37758 0.38242 0.42377 0.45344 0.48157 0.51456 0.55233 0.62182 0.64151 0.65139 0.68679 -3.92809487e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 D30 D31 D32 2.60868 2.57484 2.80197 2.57396 2.94032 2.47161 2.76261 2.44403 1.91582 2.47825 2.48621 2.05354 2.05731 2.05813 2.06426 2.05564 2.06344 1.82870 2.30543 2.14902 1.81463 2.31542 2.15310 1.96948 2.22511 2.08854 1.82391 1.98805 2.22961 2.06551 2.10289 2.07589 2.10440 1.87838 1.90092 1.90502 1.92412 1.92471 1.92971 1.92640 1.92288 1.93027 1.89534 1.89140 1.89672 0.00193 -3.13050 3.13488 0.00245 -0.00356 -3.13319 -3.13749 0.01606 -2.03110 0.06195 2.15919 1.10051 -3.08962 -0.99237 0.00018 3.13605 3.13370 -0.01362 -0.02749 3.11234 3.12476 -0.01860 0.00362 3.13429 -3.03017 -0.94427 1.16410 0.12411 2.21001 -1.96481 -0.00229 -3.13874 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00004 0.00010 0.00001 -0.00003 -0.00003 -0.00007 -0.00036 -0.00032 -0.00038 -0.00032 -0.00028 -0.00033 0.00000 -0.00000 -0.00005 -0.00006 -0.00008 -0.00008 -0.00001 -0.00001 -0.00000 0.00003 -0.00051 -0.00052 -0.00049 -0.00055 -0.00056 -0.00054 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00005 0.00004 -0.00007 0.00004 0.00011 0.00000 0.00007 -0.00005 0.00010 -0.00001 0.00013 -0.00005 0.00002 -0.00008 -0.00009 -0.00003 -0.00013 -0.00002 -0.00002 -0.00009 -0.00008 -0.00002 -0.00006 0.00006 0.00003 0.00003 -0.00010 -0.00005 -0.00001 -0.00005 0.00010 0.00014 0.00010 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00007 0.00005 -0.00011 0.00004 0.00017 0.00004 0.00017 -0.00004 0.00006 -0.00004 0.00006 -0.00041 -0.00031 -0.00046 -0.00041 -0.00030 -0.00046 -0.00002 -0.00002 -0.00014 -0.00014 -0.00009 -0.00014 0.00006 0.00002 0.00003 -0.00007 -0.00056 -0.00053 -0.00054 -0.00045 -0.00042 -0.00043 -0.00000 -0.00000 2.60869 2.57483 2.80196 2.57396 2.94034 2.47161 2.76262 2.44403 1.91583 2.47823 2.48622 2.05354 2.05732 2.05814 2.06424 2.05565 2.06345 1.82870 2.30545 2.14901 1.81463 2.31543 2.15309 1.96948 2.22513 2.08851 1.82390 1.98805 2.22962 2.06550 2.10289 2.07588 2.10442 1.87836 1.90096 1.90500 1.92414 1.92471 1.92970 1.92642 1.92288 1.93023 1.89541 1.89145 1.89662 0.00196 -3.13033 3.13492 0.00262 -0.00360 -3.13313 -3.13754 0.01612 -2.03151 0.06164 2.15873 1.10011 -3.08993 -0.99283 0.00016 3.13602 3.13357 -0.01376 -0.02758 3.11220 3.12482 -0.01859 0.00365 3.13422 -3.03074 -0.94480 1.16356 0.12365 2.20959 -1.96524 -0.00229 -3.13874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000848 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.244385e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3805 1.3625 1.4827 1.3621 1.556 1.3079 1.4619 1.2933 1.0138 1.3114 1.3156 1.0867 1.0887 1.0891 1.0924 1.0878 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 104.7769 132.0916 123.1297 103.9705 132.664 123.3635 112.843 127.4892 119.6644 104.5022 113.9071 127.7473 118.3448 120.4866 118.94 120.5733 107.6232 108.9149 109.1496 110.2438 110.2776 110.5643 110.3745 110.1728 110.5963 108.595 108.3692 108.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D29 D30 D31 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 8 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 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 0.1104 -179.3645 179.6153 0.1405 -0.2039 -179.5185 -179.7652 0.9202 -116.3736 3.5492 123.7127 63.0548 -177.0224 -56.8589 0.0103 179.6823 179.548 -0.7801 -1.5748 178.3238 179.0354 -1.066 0.2075 179.5817 -173.6162 -54.1025 66.6979 7.1107 126.6243 -112.5752 -0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,9.2/rA:17nC3C3NN2NBHCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.5544,1.6105,1.1739;3.1522,.421,.8141;2.0549,2.1479,.0281;2.2991,1.3886,-1.0074;2.9441,.3724,-.5293;3.9105,-.6793,1.623;3.2356,-.3568,-1.172;1.3375,3.4145,-.1353;1.0449,3.4846,-1.179;.4602,3.407,.5089;2.0048,4.2322,.1334;4.0958,-.542,2.9092;4.3567,-1.7324,.9768;2.4123,2.2954,2.5459;1.8878,1.6466,3.2158;3.3837,2.5068,2.9414;1.8664,3.2089,2.4336; 0.000000 1.378974 0.000000 1.360612 2.191825 0.000000 2.207379 2.231979 1.307125 0.000000 2.141400 1.360265 2.062539 1.295101 0.000000 2.698782 1.562010 3.738961 3.713642 2.582991 0.000000 3.136488 2.134629 3.017974 1.987572 1.014780 2.893309 0.000000 2.539575 3.627024 1.464749 2.406157 3.462789 5.144952 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0.00291 -0.01305 0.00690 0.01001 0.00529 1.07785 0.91685 0.40166 0.41428 0.36335 1.08083 0.80195 0.82198 0.75434 0.86510 0.60122 0.60655 0.41043 -0.22595 0.02137 0.02047 0.01402 0.00251 0.00120 0.00110 0.00005 0.00005 1.07785 0.91684 0.39585 0.37788 0.40549 1.08006 0.79391 0.77237 0.81128 0.86910 0.58157 0.48042 0.56115 -0.21256 0.01827 0.00473 0.01429 0.00060 0.00052 0.00150 0.00109 0.00112 1.10418 0.88500 0.22647 0.22182 0.20420 0.72827 0.53957 0.53296 0.50092 0.51307 0.35494 0.31275 0.21003 0.37027 -0.00825 0.03631 -0.01775 0.01091 0.00719 0.00985 0.00946 0.00507 0.26561 0.46773 0.00856 0.00278 0.01289 0.00503 0.00544 0.26692 0.46938 0.01112 -0.00220 0.00737 0.00689 0.00977 0.26583 0.47018 0.01559 0.00812 0.00601 0.01297 0.00440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C N N N B H C H H H F F C H H H 0.182426 -0.452856 0.288555 0.050585 -0.199775 0.285337 0.476730 -0.377171 0.245431 0.227622 0.255324 0.048804 0.046653 -0.757253 0.231964 0.230739 0.216887 1.00000 ./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 -0.585540 -0.564141 -0.542827 -0.513332 -0.467339 -0.087284 -0.051905 -0.011446 0.000458 0.012169 1.521998 1.939012 2.004472 1.671155 1.444435 1.972476 1.763934 0.226327 0.313548 0.193324 5.434951734610D+02 11.3321 8.2537 2.2124 14.1928 -22.7251 -28.0698 -46.1502 14.1319 3.3162 8.4824 9.5899 4.2453 -13.8352 14.1319 3.3162 8.4824 -369.4871 -74.9989 -124.3261 -117.4490 -21.2917 -42.8783 -137.9566 -38.9873 -29.4317 23.3102 -2730.9460 -827.8032 -765.9513 -133.1930 -495.2297 -82.3865 -31.6158 -476.3126 -14.9783 -641.1333 -603.1727 -272.9871 46.5331 -119.5264 -42.9343 0 -545.3292158 9.358E-9 1.638E-5 7.1298707,3.1562439,-10.2861146,10.5067444,2.4655187,6.306474 C01 [X(C4H7B1F2N3)] -1.0674908 1.5021817 -0.7809691 0.000000667 0.000002772 -0.000006980 0.000007583 0.000006738 -0.000014559 -0.000006473 0.000003090 0.000023853 0.000004701 0.000021440 -0.000010428 0.000014316 0.000017441 -0.000010406 0.000012052 0.000001223 0.000002099 0.000018674 0.000029045 -0.000022177 -0.000008514 0.000005035 0.000006248 0.000000188 0.000015006 0.000017079 -0.000007967 -0.000004099 0.000018228 -0.000010607 0.000006032 0.000033064 0.000000717 -0.000016248 -0.000033328 0.000015800 0.000004619 -0.000040051 -0.000033803 -0.000024359 0.000007553 -0.000003244 -0.000029943 0.000000159 0.000000547 -0.000020017 0.000004557 -0.000004637 -0.000017774 0.000025088 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,9.2/rA:17nC3C3NN2NBHCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.5658,1.6248,1.1951;3.2007,.4612,.8097;2.0212,2.1198,.0484;2.2682,1.3713,-.9953;2.9681,.3881,-.5304;4.0092,-.6096,1.5975;3.2799,-.3285,-1.1762;1.2444,3.3481,-.1097;.8737,3.3738,-1.1309;.4127,3.3325,.5926;1.8889,4.2054,.0796;4.2153,-.4731,2.8854;4.4803,-1.6543,.9514;2.422,2.289,2.513;1.3714,2.32,2.8105;2.9811,1.7442,3.2705;2.7979,3.3132,2.47; Gaussian 16 GINC-IRENE3391 ZOUBRITL MeQMeBF2-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,9.2/rA:17nC3C3NN2NBHCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s5;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.5658,1.6248,1.1951;3.2007,.4612,.8097;2.0212,2.1198,.0484;2.2682,1.3713,-.9953;2.9681,.3881,-.5304;4.0092,-.6096,1.5975;3.2799,-.3285,-1.1762;1.2444,3.3481,-.1097;.8737,3.3738,-1.1309;.4127,3.3325,.5926;1.8889,4.2054,.0796;4.2153,-.4731,2.8854;4.4803,-1.6543,.9514;2.422,2.289,2.513;1.3714,2.32,2.8105;2.9811,1.7442,3.2705;2.7979,3.3132,2.47; MeQMeBF2-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3805 1.3625 1.4827 1.3621 1.556 1.3079 1.4619 1.2933 1.0138 1.3114 1.3156 1.0867 1.0887 1.0891 1.0924 1.0878 1.0919 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 104.7769 132.0916 123.1297 103.9705 132.664 123.3635 112.843 127.4892 119.6644 104.5022 113.9071 127.7473 118.3448 120.4866 118.94 120.5733 107.6232 108.9149 109.1496 110.2438 110.2776 110.5643 110.3745 110.1728 110.5963 108.595 108.3692 108.6743 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 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 D30 D31 D32 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 8 1 1 1 4 4 4 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 7 0.1104 -179.3645 179.6153 0.1405 -0.2039 -179.5185 -179.7652 0.9202 -116.3736 3.5492 123.7127 63.0548 -177.0224 -56.8589 0.0103 179.6823 179.548 -0.7801 -1.5748 178.3238 179.0354 -1.066 0.2075 179.5817 -173.6162 -54.1025 66.6979 7.1107 126.6243 -112.5752 -0.1311 -179.8364 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|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. 0.00043 0.00149 0.00795 0.00969 0.01178 0.01512 0.02019 0.04906 0.05407 0.05608 0.05699 0.05984 0.06088 0.07415 0.10624 0.12518 0.12620 0.13601 0.14187 0.14942 0.15732 0.16985 0.17241 0.18315 0.19684 0.21031 0.25353 0.28012 0.29012 0.32793 0.34293 0.34431 0.35009 0.35092 0.35598 0.35753 0.36147 0.41031 0.42229 0.44098 0.47039 0.49637 0.50332 0.52401 0.60935 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00017088 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 D30 D31 D32 2.60868 2.57484 2.80197 2.57396 2.94032 2.47161 2.76261 2.44403 1.91582 2.47825 2.48621 2.05354 2.05731 2.05813 2.06426 2.05564 2.06344 1.82870 2.30543 2.14902 1.81463 2.31542 2.15310 1.96948 2.22511 2.08854 1.82391 1.98805 2.22961 2.06551 2.10289 2.07589 2.10440 1.87838 1.90092 1.90502 1.92412 1.92471 1.92971 1.92640 1.92288 1.93027 1.89534 1.89140 1.89672 0.00193 -3.13050 3.13488 0.00245 -0.00356 -3.13319 -3.13749 0.01606 -2.03110 0.06195 2.15919 1.10051 -3.08962 -0.99237 0.00018 3.13605 3.13370 -0.01362 -0.02749 3.11234 3.12476 -0.01860 0.00362 3.13429 -3.03017 -0.94427 1.16410 0.12411 2.21001 -1.96481 -0.00229 -3.13874 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00008 0.00006 -0.00014 0.00003 0.00020 0.00004 0.00021 -0.00004 0.00012 -0.00005 0.00012 -0.00027 -0.00016 -0.00034 -0.00026 -0.00015 -0.00033 -0.00002 -0.00004 -0.00017 -0.00019 -0.00009 -0.00014 0.00011 0.00006 0.00003 -0.00012 -0.00050 -0.00045 -0.00049 -0.00032 -0.00027 -0.00031 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00008 0.00006 -0.00014 0.00003 0.00020 0.00004 0.00021 -0.00004 0.00012 -0.00005 0.00012 -0.00027 -0.00016 -0.00034 -0.00026 -0.00015 -0.00033 -0.00002 -0.00004 -0.00017 -0.00019 -0.00009 -0.00014 0.00011 0.00006 0.00003 -0.00012 -0.00050 -0.00045 -0.00049 -0.00032 -0.00027 -0.00031 -0.00001 0.00001 2.60869 2.57482 2.80197 2.57396 2.94034 2.47162 2.76262 2.44403 1.91583 2.47821 2.48623 2.05353 2.05732 2.05814 2.06423 2.05565 2.06345 1.82871 2.30543 2.14901 1.81463 2.31545 2.15307 1.96948 2.22514 2.08850 1.82390 1.98805 2.22961 2.06550 2.10292 2.07583 2.10443 1.87836 1.90096 1.90499 1.92415 1.92472 1.92968 1.92643 1.92288 1.93024 1.89542 1.89146 1.89659 0.00196 -3.13030 3.13492 0.00266 -0.00360 -3.13306 -3.13754 0.01618 -2.03137 0.06179 2.15885 1.10025 -3.08977 -0.99271 0.00016 3.13601 3.13354 -0.01380 -0.02757 3.11220 3.12487 -0.01854 0.00365 3.13417 -3.03068 -0.94472 1.16361 0.12378 2.20974 -1.96512 -0.00230 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000623 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.634619e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3805 1.3625 1.4827 1.3621 1.556 1.3079 1.4619 1.2933 1.0138 1.3114 1.3156 1.0867 1.0887 1.0891 1.0924 1.0878 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 2 2 3 1 1 5 1 1 4 3 2 2 4 2 2 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 7 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 104.7769 132.0916 123.1297 103.9705 132.664 123.3635 112.843 127.4892 119.6644 104.5022 113.9071 127.7473 118.3448 120.4866 118.94 120.5733 107.6232 108.9149 109.1496 110.2438 110.2776 110.5643 110.3745 110.1728 110.5963 108.595 108.3692 108.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D29 D30 D31 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 1 6 6 1 1 5 5 1 8 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 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 7 4 7 12 13 12 13 5 5 9 10 11 9 10 11 2 0.1104 -179.3645 179.6153 0.1405 -0.2039 -179.5185 -179.7652 0.9202 -116.3736 3.5492 123.7127 63.0548 -177.0224 -56.8589 0.0103 179.6823 179.548 -0.7801 -1.5748 178.3238 179.0354 -1.066 0.2075 179.5817 -173.6162 -54.1025 66.6979 7.1107 126.6243 -112.5752 -0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.380456 0.000000 1.362548 2.172943 0.000000 2.225046 2.226155 1.307917 0.000000 2.160745 1.362083 2.056824 1.293324 0.000000 2.690341 1.555952 3.715035 3.698339 2.570468 0.000000 3.154167 2.138642 3.013022 1.986337 1.013810 2.881781 0.000000 2.533445 3.606466 1.461911 2.395925 3.451096 5.120756 4.335719 0.000000 3.366360 4.202851 2.068819 2.444015 3.696186 5.756999 4.415782 1.086686 0.000000 2.813361 4.008046 2.086685 3.132243 4.057225 5.429968 4.975215 1.088680 1.784607 0.000000 2.891648 4.033905 2.089966 3.054755 4.013540 5.475716 4.905940 1.089118 1.785332 1.790078 0.000000 3.159057 2.492253 4.425651 4.717364 3.737024 1.311436 4.170526 5.692036 6.488175 5.848063 5.930694 0.000000 3.804953 2.476498 4.594212 4.223446 2.941768 1.315645 2.779512 6.051584 6.528855 6.445369 6.466177 2.281663 0.000000 1.482738 2.616917 2.502676 3.629588 3.629567 3.429108 4.604067 3.063807 4.105090 2.968829 3.142918 3.314199 4.714308 0.000000 2.125927 3.287116 2.844630 4.023557 4.176601 4.124559 5.152824 3.098513 4.110110 2.619784 3.358591 3.986900 5.377493 1.092361 0.000000 2.119967 2.783935 3.383027 4.341095 4.035676 3.065351 4.915236 4.124902 5.144851 4.036177 4.175187 2.566751 4.379065 1.087800 1.770419 0.000000 2.128358 3.324583 2.809206 4.007527 4.193793 4.197252 5.175879 3.011563 4.083206 3.035494 2.708516 4.064247 5.460146 1.091925 1.771252 1.770944 0.000000 2.5548110 0.9195311 0.6820367 1 -545.329215771 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445598. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.59D-14 1.85D-09 XBig12= 3.46D+01 2.27D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.85D-09 XBig12= 5.70D+00 3.95D-01. 51 vectors produced by pass 2 Test12= 1.59D-14 1.85D-09 XBig12= 1.09D-01 3.93D-02. 51 vectors produced by pass 3 Test12= 1.59D-14 1.85D-09 XBig12= 9.65D-04 3.78D-03. 51 vectors produced by pass 4 Test12= 1.59D-14 1.85D-09 XBig12= 8.15D-06 2.75D-04. 51 vectors produced by pass 5 Test12= 1.59D-14 1.85D-09 XBig12= 5.13D-08 2.25D-05. 46 vectors produced by pass 6 Test12= 1.59D-14 1.85D-09 XBig12= 3.09D-10 2.65D-06. 18 vectors produced by pass 7 Test12= 1.59D-14 1.85D-09 XBig12= 1.84D-12 1.98D-07. 3 vectors produced by pass 8 Test12= 1.59D-14 1.85D-09 XBig12= 1.03D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 54 vectors. Isotropic polarizability for W= 0.000000 80.81 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 -0.585540 -0.564141 -0.542827 -0.513332 -0.467339 -0.087284 -0.051905 -0.011446 0.000458 0.012169 1.521995 1.939010 2.004472 1.671155 1.444435 1.972476 1.763934 0.226327 0.313548 0.193324 5.434951753983D+02 PT16122.600S Fri Mar 5 12:09:36 2021 -10.46697 -10.44056 -10.41895 -10.38060 -7.06159 -1.43256 -1.40640 -1.37634 -1.18057 -1.06784 -0.97327 -0.93613 -0.86994 -0.82911 -0.77947 -0.75318 -0.72737 -0.71454 -0.70212 -0.67355 -0.66996 -0.62421 -0.62334 -0.61380 -0.60428 -0.59964 -0.59927 -0.58554 -0.56414 -0.54283 -0.51333 -0.46734 -0.08728 -0.05191 -0.01145 0.00046 0.01217 0.02177 0.03201 0.03461 0.03963 0.04035 0.06019 0.06263 0.06677 0.07937 0.08637 0.08931 0.09193 0.09396 0.10326 0.10639 0.11999 0.12256 0.12807 0.13236 0.13348 0.13531 0.13859 0.14811 0.15164 0.16031 0.16896 0.17145 0.18166 0.19018 0.19822 0.19932 0.20536 0.21126 0.22523 0.22651 0.23267 0.23856 0.25380 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-0.05684 0.05913 -0.02643 -0.02678 -0.05738 0.00563 -0.04196 -0.00110 0.00207 -0.00250 -0.07910 0.08369 -0.03925 -0.04137 -0.09188 0.00388 -0.08135 -0.00369 -0.00702 -0.00827 -0.01329 0.02795 -0.00821 -0.02332 -0.03783 -0.03016 -0.14329 -0.32478 0.31418 -0.20980 -0.00354 0.00548 -0.00692 0.00747 -0.00858 -0.02223 -0.20794 -0.75921 0.84123 -0.98172 0.00673 -0.00721 0.00359 -0.00010 -0.00094 0.00004 0.00027 -0.00425 0.00314 -0.00214 0.00312 -0.00177 0.00144 0.00185 0.00454 0.00087 -0.00261 -0.00653 0.00634 -0.00292 -0.00027 -0.00292 0.00352 0.00041 0.00085 0.00186 -0.00284 0.00326 0.00029 0.00111 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 14 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 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|14 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|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10454 0.88465 0.18480 0.21815 0.22234 0.77185 0.46120 0.50871 0.51242 0.40736 0.24847 0.19863 0.13903 -0.43179 0.02232 0.15091 0.12074 0.02209 0.02292 0.02571 0.01343 0.00910 1.10438 0.88472 0.20690 0.23232 0.19972 0.75514 0.51039 0.53922 0.47462 0.53065 0.30346 0.21334 0.08453 0.11733 0.04230 0.11071 0.07376 0.02414 0.01435 0.01397 0.00764 0.00926 1.09540 0.89594 0.27444 0.26419 0.24891 0.87332 0.62710 0.60855 0.57719 0.62116 0.46000 0.36496 0.26663 -0.28171 -0.05887 -0.05384 -0.12552 0.01178 0.01148 0.01584 0.00755 0.00691 1.09593 0.89536 0.22689 0.21425 0.29266 0.94016 0.53192 0.51224 0.65317 0.82002 0.30225 0.17470 0.24588 -0.15475 0.02973 0.04120 0.06583 0.01226 0.01134 0.01800 0.01077 0.00961 1.09533 0.89588 0.26866 0.26191 0.26623 0.86753 0.61976 0.60562 0.61082 0.61902 0.41806 0.33270 0.30612 -0.15219 0.02490 0.09614 0.01552 0.00953 0.00920 0.01432 0.00785 0.00686 1.13250 0.85439 0.10987 0.16937 0.19564 0.64376 0.25017 0.32093 0.32784 0.25521 0.05177 0.03350 0.10327 -0.06501 0.00627 0.00330 -0.00506 0.08594 0.06572 0.10263 0.03589 0.03678 0.25913 0.37046 -0.12604 -0.01805 0.00965 0.01533 0.01278 1.10435 0.88487 0.21481 0.18474 0.23921 0.74269 0.52008 0.46254 0.56389 0.51487 0.27246 0.16797 0.35153 0.10555 0.01156 -0.01592 -0.00316 0.01235 0.00917 0.00352 0.01073 0.01937 0.26755 0.46338 0.00404 -0.00275 0.00568 0.00333 0.01333 0.26854 0.46702 0.02014 -0.00566 0.01050 0.00336 0.00847 0.26843 0.46420 0.00291 -0.01305 0.00690 0.01001 0.00529 1.07785 0.91685 0.40166 0.41428 0.36335 1.08083 0.80195 0.82198 0.75434 0.86510 0.60122 0.60655 0.41043 -0.22595 0.02137 0.02047 0.01402 0.00251 0.00120 0.00110 0.00005 0.00005 1.07785 0.91684 0.39585 0.37788 0.40549 1.08006 0.79391 0.77237 0.81128 0.86910 0.58157 0.48042 0.56115 -0.21256 0.01827 0.00473 0.01429 0.00060 0.00052 0.00150 0.00109 0.00112 1.10418 0.88500 0.22647 0.22182 0.20420 0.72827 0.53957 0.53296 0.50092 0.51307 0.35494 0.31275 0.21003 0.37027 -0.00825 0.03631 -0.01775 0.01091 0.00719 0.00985 0.00946 0.00507 0.26561 0.46773 0.00856 0.00278 0.01289 0.00503 0.00544 0.26692 0.46938 0.01112 -0.00220 0.00737 0.00689 0.00977 0.26583 0.47018 0.01559 0.00812 0.00601 0.01297 0.00440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C N N N B H C H H H F F C H H H 0.182426 -0.452856 0.288554 0.050585 -0.199775 0.285337 0.476730 -0.377171 0.245431 0.227621 0.255324 0.048804 0.046653 -0.757253 0.231964 0.230739 0.216887 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 C C N N N B C F F C 0.182426 -0.452856 0.288554 0.050585 0.276955 0.285337 0.351205 0.048804 0.046653 -0.077663 1.00000 66.337 -21.274 87.798 6.269 1.860 88.296 67.197 -16.645 84.439 5.095 3.089 89.866 -13.2695 0.0005 0.0011 0.0011 37.2494 47.1664 67.7896 89.9933 102.2283 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 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|A|A|A 64.2206 84.6138 99.7339 130.9464 161.0286 273.6096 289.2570 302.8975 333.9362 355.6604 523.2603 595.2192 614.0620 693.4612 704.3501 739.6894 767.9964 835.8532 997.8723 1061.9445 1083.5984 1102.2474 1161.5106 1208.7635 1259.8041 1304.7740 1374.6868 1416.0560 1425.8268 1439.3651 1455.2509 1467.0435 1474.6601 1491.2216 1499.2170 1521.4159 1554.9506 1662.3207 3070.9944 3093.4870 3142.8607 3186.0502 3186.8463 3213.6756 3639.1963 1.0639 6.7892 2.1986 6.1775 1.5252 4.5415 3.1542 4.0916 3.8780 6.0005 3.8823 9.3337 8.0559 5.1788 6.5725 8.1157 4.5600 1.1204 2.0817 1.5454 2.8036 2.0455 1.3522 3.5045 3.8315 3.3437 4.5641 2.0846 2.3325 4.7513 1.6373 1.1494 1.0587 1.1296 1.7217 1.2645 2.9284 5.4452 1.0384 1.0325 1.1014 1.1036 1.1057 1.1067 1.0842 0.0026 0.0286 0.0129 0.0624 0.0233 0.2003 0.1555 0.2212 0.2548 0.4472 0.6263 1.9483 1.7897 1.4673 1.9211 2.6162 1.5846 0.4612 1.2213 1.0268 1.9396 1.4642 1.0749 3.0169 3.5829 3.3539 5.0817 2.4629 2.7938 5.7997 2.0429 1.4575 1.3565 1.4800 2.2800 1.7245 4.1717 8.8653 5.7700 5.8215 6.4101 6.6005 6.6164 6.7343 8.4596 0.0352 0.4021 0.0455 2.6958 1.6040 6.9601 1.3213 10.8410 9.4644 3.2802 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