Gaussian 16 GINC-IRENE3742 ZOUBRITL H_H-H+ ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 86.86720000000001 1 1 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.5951,1.6267,1.1491;2.5471,2.129,2.1014;3.1547,.4194,.7936;2.063,2.1496,.0223;2.8873,.3496,-.545;3.9201,-.6585,1.6072;3.1421,-.3943,-1.1856;1.3289,3.4074,-.1344;1.2411,3.6073,-1.1987;.3428,3.2993,.3138;1.8891,4.2001,.3559;4.0825,-.4776,2.7671;4.3143,-1.6238,1.0391;2.2408,1.3683,-1.0134;1.9261,1.5278,-2.0235; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H-H+.log nprocshared=64 mem=60GB chk=H_H-H+.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=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=5,18=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=5,18=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 H_H-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0777 1.3774 1.3514 1.3668 1.5523 1.4647 1.3094 1.0143 1.2943 1.1851 1.1874 1.0864 1.0885 1.0875 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 130.8951 122.6086 106.496 102.5929 132.3528 125.0533 128.2295 112.0319 119.723 127.3601 114.3295 118.3093 118.3301 118.5165 123.1534 107.6546 108.9515 108.6324 110.3951 110.431 110.6944 104.5496 128.1561 127.2943 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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 -179.886 -0.2508 -0.0632 179.5721 -1.5363 179.9275 178.6227 0.0865 179.6366 0.0241 -0.0341 -179.6467 0.6516 -179.3651 -179.7832 0.2 167.977 -72.2897 48.3794 -13.5856 106.1478 -133.1832 -0.0698 179.9302 -178.7457 1.2543 0.0266 -179.9734 -179.6236 0.3764 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 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00621 0.01640 0.01885 0.02344 0.02579 0.02996 0.03264 0.04759 0.05349 0.07576 0.07709 0.10849 0.13647 0.15660 0.15982 0.16014 0.16082 0.16214 0.16255 0.19424 0.21246 0.23590 0.25580 0.25830 0.27520 0.28624 0.34992 0.35109 0.35354 0.36270 0.37088 0.37592 0.45187 0.45668 0.48875 0.51839 0.61679 0.64722 -6.08808016e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.03701 2.58869 2.58749 2.63060 2.90627 2.76802 2.52411 1.91027 2.49476 2.24394 2.24717 2.05470 2.05746 2.05559 2.03700 2.26262 2.12547 1.89509 1.82181 2.26730 2.19408 2.19786 1.89160 2.19348 2.18281 1.92636 2.17402 2.06116 2.08832 2.13371 1.90000 1.91034 1.90139 1.91806 1.90821 1.92555 1.88991 2.18941 2.20386 -3.14101 0.00169 0.00017 -3.14032 -0.02217 -3.14129 3.11980 0.00068 3.13835 -0.00097 -0.00429 3.13957 0.00117 3.14121 -3.13910 0.00094 2.93769 -1.24869 0.85812 -0.23015 1.86666 -2.30972 -0.00129 -3.14139 -3.12048 0.02260 0.00142 3.14151 -3.13792 0.00217 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00009 0.00003 -0.00007 -0.00006 0.00005 0.00004 -0.00003 0.00009 0.00004 -0.00000 0.00003 -0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00002 0.00005 -0.00023 0.00018 0.00009 -0.00009 0.00001 0.00011 -0.00008 -0.00003 -0.00015 0.00021 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00010 0.00000 -0.00010 0.00001 0.00024 -0.00013 0.00010 -0.00007 -0.00015 0.00006 -0.00002 0.00009 0.00025 -0.00012 0.00003 -0.00018 -0.00021 0.00009 0.00006 0.00025 0.00025 0.00025 0.00035 0.00035 0.00034 0.00018 0.00006 0.00010 -0.00002 -0.00027 -0.00015 -0.00011 0.00000 0.00000 -0.00012 -0.00006 0.00003 0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00006 0.00000 -0.00005 -0.00000 0.00002 -0.00003 -0.00009 0.00009 -0.00001 -0.00002 0.00014 -0.00012 -0.00006 0.00010 -0.00004 -0.00014 0.00007 0.00006 0.00015 -0.00026 0.00011 0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00001 -0.00014 0.00005 0.00009 -0.00008 -0.00016 0.00007 -0.00001 0.00009 0.00012 -0.00005 -0.00002 -0.00005 -0.00010 0.00002 -0.00002 0.00042 0.00046 0.00032 0.00037 0.00018 0.00019 0.00015 0.00015 0.00016 0.00012 -0.00004 -0.00008 -0.00001 -0.00005 0.00009 0.00013 0.00004 0.00009 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00006 0.00001 0.00008 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 0.00003 -0.00010 0.00007 0.00002 0.00001 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00006 0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00007 0.00008 -0.00006 0.00009 0.00002 -0.00004 0.00001 -0.00004 0.00004 0.00015 -0.00011 0.00001 0.00024 0.00025 0.00042 0.00043 0.00043 0.00045 0.00040 0.00050 0.00051 0.00047 0.00014 -0.00002 0.00009 -0.00007 -0.00018 -0.00003 -0.00007 0.00009 2.03701 2.58867 2.58747 2.63056 2.90626 2.76803 2.52417 1.91028 2.49484 2.24392 2.24717 2.05468 2.05746 2.05559 2.03700 2.26257 2.12552 1.89510 1.82184 2.26720 2.19414 2.19789 1.89162 2.19345 2.18278 1.92636 2.17405 2.06115 2.08826 2.13377 1.89998 1.91033 1.90136 1.91809 1.90826 1.92554 1.88987 2.18947 2.20385 -3.14108 0.00178 0.00010 -3.14023 -0.02215 -3.14133 3.11981 0.00063 3.13839 -0.00082 -0.00440 3.13958 0.00140 3.14146 -3.13868 0.00137 2.93812 -1.24824 0.85852 -0.22966 1.86717 -2.30925 -0.00115 -3.14141 -3.12040 0.02253 0.00124 3.14148 -3.13799 0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.000808 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.513117e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0779 1.3699 1.3692 1.3921 1.5379 1.4648 1.3357 1.0109 1.3202 1.1874 1.1892 1.0873 1.0888 1.0878 1.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.6388 121.7805 108.5807 104.382 129.9065 125.7114 125.9283 108.3809 125.6771 125.0655 110.3723 124.562 118.0956 119.6518 122.2526 108.8621 109.4544 108.9417 109.8969 109.3322 110.326 108.284 125.4442 126.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 -179.9666 0.097 0.0095 -179.9268 -1.2701 -179.9829 178.7515 0.0387 179.8142 -0.0558 -0.246 179.8841 0.0668 179.9781 -179.8572 0.0541 168.3171 -71.5444 49.1665 -13.1867 106.9518 -132.3372 -0.0737 -179.9884 -178.7906 1.2947 0.0814 179.9952 -179.7893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.5951,1.6267,1.1491;2.5472,2.129,2.1014;3.1547,.4194,.7936;2.063,2.1496,.0223;2.8873,.3496,-.545;3.9201,-.6585,1.6072;3.1421,-.3943,-1.1856;1.3289,3.4074,-.1344;1.2411,3.6073,-1.1987;.3428,3.2993,.3138;1.8891,4.2001,.3559;4.0825,-.4776,2.7671;4.3143,-1.6238,1.0391;2.2408,1.3683,-1.0134;1.9261,1.5278,-2.0235; 0.000000 1.077731 0.000000 1.377352 2.236566 0.000000 1.351438 2.134873 2.186452 0.000000 2.141534 3.207058 1.366813 2.059441 0.000000 2.680962 3.146316 1.552305 3.721101 2.591330 0.000000 3.135990 4.186336 2.139966 3.015815 1.014279 2.911155 0.000000 2.534108 2.849113 3.622583 1.464734 3.456478 5.126335 4.341187 0.000000 3.356831 3.844713 4.218291 2.071486 3.708085 5.766052 4.430259 1.086445 0.000000 2.927179 3.069924 4.053538 2.089447 3.989059 5.489491 4.871067 1.088473 1.785879 0.000000 2.783912 2.787367 4.010890 2.084714 4.078526 5.412667 5.005513 1.087527 1.785491 1.790005 0.000000 3.042712 3.097515 2.357951 4.302865 3.616970 1.185053 4.063832 5.576213 6.362949 5.853976 5.701370 0.000000 3.678783 4.281916 2.362115 4.510132 2.905192 1.187422 2.799093 5.966827 6.466608 6.366802 6.345599 2.086485 0.000000 2.206500 3.220934 2.236288 1.309432 1.294283 3.714271 1.987218 2.400404 2.459010 3.015368 3.165056 4.592518 4.179140 0.000000 3.243926 4.214543 3.267190 2.142596 2.120919 4.683879 2.423975 2.730973 2.339627 3.332859 3.578302 5.623335 5.001641 1.070000 0.000000 7.4113170 2.0896262 1.6472276 -10.40967 -6.93733 -1.29220 -1.14649 -0.99785 -0.93527 -0.85133 -0.80471 -0.78156 -0.69128 -0.67918 -0.66974 -0.65328 -0.62523 -0.60515 -0.58507 -0.53131 -0.50260 -0.49633 -0.44400 -0.08314 -0.02888 -0.01156 0.00352 0.01127 0.02065 0.02867 0.03428 0.03893 0.04311 0.05562 0.05713 0.06450 0.07302 0.08463 0.09181 0.09356 0.10198 0.10361 0.10752 0.11492 0.11526 0.12473 0.13022 0.13955 0.14433 0.15326 0.15481 0.16594 0.16972 0.18287 0.18712 0.19073 0.19594 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10449 0.88457 0.18508 0.22605 0.22133 0.76820 0.45958 0.51474 0.50256 0.46781 0.25995 0.18604 0.16480 0.06594 -0.01267 -0.02075 0.05360 0.01686 0.01411 0.02344 0.01200 0.00865 0.26632 0.47158 -0.01004 -0.05702 0.00513 0.00634 0.01425 1.10448 0.88470 0.20150 0.23556 0.19318 0.75905 0.49925 0.54153 0.46792 0.47953 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0.01735 -0.00194 0.00660 0.00887 0.00680 0.26168 0.55475 0.14825 -0.01577 0.00108 0.00232 0.01109 0.26165 0.55716 0.15008 0.02665 0.00217 0.00862 0.00373 1.10446 0.88472 0.18941 0.20590 0.23937 0.77122 0.46422 0.47352 0.52844 0.41799 0.22421 0.11106 0.12008 0.05530 0.01682 0.00325 0.07303 0.02250 0.01616 0.02658 0.01990 0.01714 0.26449 0.47108 -0.01723 -0.04710 0.00615 0.00368 0.01624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C H -0.106374 0.303449 -0.006241 0.014837 -0.187103 -0.079971 0.451040 -0.397406 0.187094 0.253477 0.223245 0.036596 -0.010054 0.014700 0.302712 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.584203 -0.531034 -0.499804 -0.496214 -0.443869 -0.083421 -0.036630 -0.011103 0.003363 0.011023 1.158063 1.211630 0.835398 1.640605 1.213505 1.025649 1.575967 0.193190 0.204369 0.169163 2.901343624118D+02 10.9257 7.5112 -1.8274 13.3839 -12.4890 -15.7482 -29.8679 10.5780 -3.6344 0.5488 6.8794 3.6201 -10.4995 10.5780 -3.6344 0.5488 -240.0221 -69.4157 -42.3200 -68.9556 -35.0827 -18.8973 -81.0849 -35.0407 -11.0977 5.5597 -1651.3028 -602.2489 -272.3849 -236.9064 -168.4782 -129.8984 28.2235 -167.6056 21.0094 -402.5190 -306.8517 -162.0606 32.2861 -44.6105 -53.8949 0 -291.3791808 4.717E-9 2.332E-5 5.1146473,2.6914823,-7.8061296,7.8645083,-2.702076,0.4080512 C01 [X(C4H8B1N2)] -0.506217 0.4733156 -1.0951983 0.000006591 0.000007755 -0.000028302 0.000023285 0.000015228 -0.000002864 0.000010833 0.000026828 -0.000007589 -0.000005420 -0.000015167 0.000046400 -0.000030381 -0.000045490 0.000038203 0.000007708 0.000017304 0.000045591 -0.000014862 -0.000029837 0.000025646 -0.000007236 0.000004111 -0.000033085 -0.000008161 -0.000023543 -0.000012162 0.000009546 0.000010236 0.000000612 0.000014891 0.000000990 -0.000029674 0.000015541 0.000027565 0.000002625 -0.000001539 0.000011637 0.000010750 0.000002851 0.000026458 -0.000062152 -0.000023647 -0.000034075 0.000006003 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.5958,1.6027,1.0926;2.5517,2.0924,2.0519;3.1591,.4021,.7495;2.0438,2.162,-.0286;2.9143,.2829,-.6157;3.9022,-.6242,1.6212;3.203,-.496,-1.1917;1.3212,3.4348,-.0876;1.1852,3.7139,-1.1296;.352,3.3243,.396;1.9098,4.1986,.4159;4.0331,-.3856,2.777;4.3224,-1.621,1.1273;2.2513,1.3357,-1.0573;1.9301,1.5076,-2.0718; Gaussian 16 GINC-IRENE3742 ZOUBRITL H_H-H+ 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 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3/rA:15nC3HC3NNBHCHHHHHC3H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.5958,1.6027,1.0926;2.5517,2.0924,2.0519;3.1591,.4021,.7495;2.0438,2.162,-.0286;2.9143,.2829,-.6157;3.9022,-.6242,1.6212;3.203,-.496,-1.1917;1.3212,3.4348,-.0876;1.1852,3.7139,-1.1296;.352,3.3243,.396;1.9098,4.1986,.4159;4.0331,-.3856,2.777;4.3224,-1.621,1.1273;2.2513,1.3357,-1.0573;1.9301,1.5076,-2.0718; H_H-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 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 1.0779 1.3699 1.3692 1.3921 1.5379 1.4648 1.3357 1.0109 1.3202 1.1874 1.1892 1.0873 1.0888 1.0878 1.0779 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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 129.6388 121.7805 108.5807 104.382 129.9065 125.7114 125.9283 108.3809 125.6771 125.0655 110.3723 124.562 118.0956 119.6518 122.2526 108.8621 109.4544 108.9417 109.8969 109.3322 110.326 108.284 125.4442 126.2717 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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 -179.9666 0.097 0.0095 -179.9268 -1.2701 -179.9829 178.7515 0.0387 179.8142 -0.0558 -0.246 179.8841 0.0668 179.9781 -179.8572 0.0541 168.3171 -71.5444 49.1665 -13.1867 106.9518 -132.3372 -0.0737 -179.9884 -178.7906 1.2947 0.0814 179.9952 -179.7893 0.1245 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. 0.00164 0.00663 0.00812 0.01006 0.01206 0.01587 0.02091 0.04668 0.05102 0.05442 0.06002 0.06186 0.07698 0.08392 0.10809 0.11107 0.11803 0.12924 0.13140 0.15294 0.17818 0.19419 0.23432 0.24299 0.24953 0.25169 0.28317 0.33766 0.34976 0.35392 0.35771 0.37832 0.37987 0.38523 0.41739 0.44180 0.47539 0.49351 0.60017 Angle between quadratic step and forces= 78.25 degrees. 1 2 0.00088742 0.00000084 0.00000082 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.03701 2.58869 2.58749 2.63060 2.90627 2.76802 2.52411 1.91027 2.49476 2.24394 2.24717 2.05470 2.05746 2.05559 2.03700 2.26262 2.12547 1.89509 1.82181 2.26730 2.19408 2.19786 1.89160 2.19348 2.18281 1.92636 2.17402 2.06116 2.08832 2.13371 1.90000 1.91034 1.90139 1.91806 1.90821 1.92555 1.88991 2.18941 2.20386 -3.14101 0.00169 0.00017 -3.14032 -0.02217 -3.14129 3.11980 0.00068 3.13835 -0.00097 -0.00429 3.13957 0.00117 3.14121 -3.13910 0.00094 2.93769 -1.24869 0.85812 -0.23015 1.86666 -2.30972 -0.00129 -3.14139 -3.12048 0.02260 0.00142 3.14151 -3.13792 0.00217 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00006 -0.00004 0.00002 0.00002 0.00006 0.00001 0.00008 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00011 0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00008 0.00001 0.00007 0.00008 -0.00020 0.00012 -0.00005 -0.00003 -0.00002 0.00001 0.00012 -0.00004 -0.00007 0.00007 -0.00000 -0.00007 0.00013 -0.00004 0.00015 0.00019 -0.00011 0.00017 -0.00013 0.00001 0.00021 -0.00017 0.00002 0.00008 0.00007 0.00032 0.00031 0.00223 0.00220 0.00212 0.00258 0.00255 0.00247 0.00026 -0.00010 -0.00004 -0.00040 -0.00029 0.00007 -0.00010 0.00027 0.00001 -0.00005 -0.00006 -0.00004 0.00002 0.00002 0.00006 0.00001 0.00008 -0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00011 0.00009 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00008 0.00001 0.00007 0.00008 -0.00020 0.00012 -0.00005 -0.00003 -0.00002 0.00001 0.00012 -0.00004 -0.00007 0.00007 -0.00000 -0.00007 0.00013 -0.00004 0.00015 0.00019 -0.00011 0.00017 -0.00013 0.00001 0.00021 -0.00017 0.00002 0.00008 0.00007 0.00032 0.00031 0.00223 0.00220 0.00212 0.00258 0.00255 0.00247 0.00026 -0.00010 -0.00004 -0.00040 -0.00029 0.00007 -0.00010 0.00027 2.03702 2.58864 2.58744 2.63056 2.90629 2.76804 2.52418 1.91028 2.49484 2.24390 2.24718 2.05468 2.05745 2.05560 2.03698 2.26252 2.12557 1.89510 1.82183 2.26727 2.19408 2.19786 1.89163 2.19347 2.18273 1.92637 2.17409 2.06123 2.08812 2.13383 1.89996 1.91031 1.90137 1.91808 1.90833 1.92551 1.88985 2.18948 2.20385 -3.14108 0.00183 0.00012 -3.14016 -0.02198 -3.14140 3.11997 0.00055 3.13836 -0.00077 -0.00447 3.13959 0.00124 3.14128 -3.13878 0.00125 2.93992 -1.24648 0.86024 -0.22757 1.86921 -2.30725 -0.00103 -3.14150 -3.12052 0.02219 0.00113 3.14158 -3.13802 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.003523 0.000887 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.788780e-08 0.000000 1.077937 0.000000 1.369876 2.218680 0.000000 1.369243 2.142767 2.224123 0.000000 2.182128 3.243742 1.392052 2.152530 0.000000 2.635323 3.064193 1.537929 3.733405 2.608124 0.000000 3.160927 4.200604 2.139292 3.124353 1.010873 2.901269 0.000000 2.524695 2.809523 3.643600 1.464773 3.570865 5.104551 4.495715 0.000000 3.374203 3.823407 4.288951 2.087475 3.876226 5.810965 4.668874 1.087298 0.000000 2.912699 3.016308 4.067424 2.096014 4.103497 5.449324 5.024303 1.088761 1.781400 0.000000 2.768995 2.743111 4.010693 2.088832 4.172005 5.355517 5.127962 1.087771 1.774412 1.786455 0.000000 2.975976 2.976777 2.344210 4.280139 3.634446 1.187442 4.056076 5.491447 6.338630 5.743116 5.576628 0.000000 3.657116 4.216594 2.364077 4.565022 2.940377 1.189153 2.810059 6.003671 6.587593 6.383941 6.339908 2.081151 0.000000 2.193708 3.214062 2.227145 1.335703 1.320172 3.706842 2.068542 2.492346 2.607212 3.110306 3.237787 4.565068 4.219477 0.000000 3.235148 4.211143 3.269894 2.148478 2.142104 4.698032 2.531627 2.832384 2.512072 3.446922 3.664812 5.614093 5.073990 1.077936 0.000000 7.0086508 2.0842632 1.6231699 1 -291.379180805 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=562363706. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.64D-15 2.08D-09 XBig12= 3.03D+01 2.59D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.64D-15 2.08D-09 XBig12= 2.52D+00 2.93D-01. 45 vectors produced by pass 2 Test12= 9.64D-15 2.08D-09 XBig12= 4.38D-02 3.41D-02. 45 vectors produced by pass 3 Test12= 9.64D-15 2.08D-09 XBig12= 3.49D-04 2.93D-03. 45 vectors produced by pass 4 Test12= 9.64D-15 2.08D-09 XBig12= 2.57D-06 2.11D-04. 45 vectors produced by pass 5 Test12= 9.64D-15 2.08D-09 XBig12= 1.62D-08 1.61D-05. 39 vectors produced by pass 6 Test12= 9.64D-15 2.08D-09 XBig12= 9.06D-11 1.15D-06. 6 vectors produced by pass 7 Test12= 9.64D-15 2.08D-09 XBig12= 4.22D-13 6.36D-08. 3 vectors produced by pass 8 Test12= 9.64D-15 2.08D-09 XBig12= 1.85D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-15 Solved reduced A of dimension 318 with 48 vectors. Isotropic polarizability for W= 0.000000 75.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.584203 -0.531034 -0.499804 -0.496214 -0.443869 -0.083421 -0.036630 -0.011103 0.003363 0.011023 1.158063 1.211631 0.835398 1.640605 1.213505 1.025649 1.575967 0.193190 0.204369 0.169163 2.901343621439D+02 PT10648.100S 2021-03-12T12:54:29.000 -10.41027 -6.93421 -1.27527 -1.14435 -0.98748 -0.93844 -0.84254 -0.80803 -0.78104 -0.68326 -0.68075 -0.66731 -0.65212 -0.62690 -0.60402 -0.58420 -0.53103 -0.49980 -0.49621 -0.44387 -0.08342 -0.03663 -0.01110 0.00336 0.01102 0.01970 0.02904 0.03458 0.03861 0.04318 0.05525 0.05738 0.06401 0.07169 0.08502 0.09180 0.09469 0.10136 0.10533 0.10928 0.11421 0.11504 0.12282 0.12883 0.13799 0.14187 0.15171 0.15647 0.16517 0.16743 0.18090 0.18406 0.19001 0.19598 0.20607 0.21308 0.21968 0.22384 0.23100 0.23677 0.24684 0.25801 0.27011 0.28168 0.28656 0.28936 0.30589 0.32135 0.33557 0.36325 0.38091 0.41559 0.42652 0.43301 0.44336 0.45120 0.48337 0.50799 0.51811 0.54287 0.55235 0.57178 0.58693 0.61595 0.62041 0.62657 0.62874 0.64541 0.65775 0.66148 0.68070 0.70655 0.72010 0.74149 0.76756 0.77559 0.78358 0.80061 0.81013 0.84181 0.87081 0.87327 0.90468 0.91675 0.93445 0.95844 0.98800 0.99875 1.00842 1.08588 1.09217 1.12177 1.13958 1.14328 1.16726 1.23143 1.27005 1.31053 1.36423 1.37336 1.41285 1.45231 1.46627 1.55398 1.55852 1.56262 1.60768 1.61092 1.61761 1.62584 1.64141 1.66400 1.69693 1.70628 1.72630 1.74062 1.79898 1.81097 1.82577 1.85139 1.88729 1.93484 1.95641 1.98777 2.01409 2.02870 2.07490 2.10727 2.12212 2.14050 2.16307 2.20570 2.22833 2.27849 2.30258 2.36980 2.44268 2.47250 2.47783 2.50116 2.53032 2.54236 2.56423 2.60425 2.62536 2.65547 2.67007 2.70714 2.72274 2.74393 2.78782 2.80520 2.81851 2.84475 2.88047 2.89044 2.92197 2.95513 2.97731 2.99426 3.04430 3.14906 3.32277 3.43259 3.56787 3.61701 3.64110 3.73823 3.77661 3.82458 3.86606 3.91646 3.94478 4.08730 4.75020 4.88959 4.96267 5.27245 14.68936 23.77685 23.95030 23.97803 24.16159 35.52200 35.69294 21 22 23 24 25 26 27 28 29 30 O|O|O|O|O|V|V|V|V|V -0.58420 -0.53103 -0.49980 -0.49621 -0.44387 -0.08342 -0.03663 -0.01110 0.00336 0.01102 0.00873 0.01234 0.00984 -0.00022 -0.00005 0.00014 -0.00017 -0.01147 -0.00349 -0.00752 0.01393 0.02003 0.01550 -0.00037 -0.00007 0.00024 -0.00028 -0.01943 -0.00576 -0.01215 0.02618 -0.02880 -0.02108 0.07607 0.12363 -0.10420 -0.09244 -0.00054 -0.00234 0.00231 -0.03146 0.05287 0.03912 0.03963 0.06649 -0.05624 -0.04914 0.00430 0.01133 0.00527 0.03768 -0.00329 -0.00276 -0.01617 -0.02851 0.02415 0.02214 0.00871 0.01758 0.02848 -0.04267 -0.05611 -0.04228 0.00149 0.00035 -0.00115 0.00129 0.07837 0.01879 0.03260 0.04073 -0.04089 -0.02858 0.12525 0.20287 -0.16812 -0.14208 -0.00156 0.00119 0.00788 -0.05037 0.07507 0.05216 0.06581 0.10877 -0.08992 -0.07545 0.00577 0.00689 0.00149 0.05822 -0.00552 -0.00668 -0.02681 -0.04659 0.03831 0.03414 0.00780 0.02671 0.04022 -0.09653 -0.07333 -0.10373 0.00232 -0.00500 0.01649 -0.01036 0.06578 -0.00139 0.28643 0.01931 -0.02218 -0.02735 0.08814 0.17191 -0.25043 -0.27652 0.01242 -0.04027 -0.05168 -0.00391 0.04298 0.05796 0.03896 0.09444 -0.13838 -0.15175 -0.00608 0.11851 0.08385 0.05907 0.00548 0.01503 -0.01879 -0.03735 0.05096 0.07503 0.04129 0.09614 0.02049 -0.17906 -0.13901 0.53044 -0.02132 -0.00590 0.06872 -0.72470 -0.00304 -3.74487 1.24547 -0.02411 -0.02737 0.05942 0.00728 0.01452 -0.08087 -0.35832 -0.03013 -0.53495 -0.32168 0.05975 0.05491 -0.12275 0.00312 0.00793 -0.08293 0.14061 0.36239 1.63141 1.47145 0.02480 0.01406 -0.02921 -0.00012 -0.00209 0.01743 0.16411 0.67985 1.32553 1.92035 -0.00219 -0.00163 0.00151 0.00613 0.00146 -0.00174 0.00506 -0.00149 0.00461 -0.00008 -0.00381 0.00871 0.00215 -0.01433 -0.00518 0.00279 -0.01233 0.00290 -0.00009 0.00327 0.00514 -0.01777 -0.00281 -0.01081 0.00166 0.00448 -0.01027 -0.00580 0.00355 -0.00450 -0.00125 0.00320 0.00000 -0.01408 0.01596 0.01206 -0.01366 -0.00049 -0.00100 -0.00206 0.00112 -0.00215 -0.00103 0.00524 -0.01161 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0.00449 0.00109 -0.00112 0.00063 0.00011 0.00216 -0.00219 0.00542 0.01352 -0.00767 -0.00557 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10449 0.88457 0.18508 0.22605 0.22133 0.76820 0.45958 0.51474 0.50256 0.46781 0.25995 0.18604 0.16480 0.06594 -0.01267 -0.02075 0.05360 0.01686 0.01411 0.02344 0.01200 0.00865 0.26632 0.47158 -0.01004 -0.05702 0.00513 0.00634 0.01425 1.10448 0.88470 0.20150 0.23556 0.19318 0.75905 0.49925 0.54153 0.46792 0.47953 0.31956 0.20434 0.09695 0.23363 -0.03558 -0.14908 -0.10350 0.02808 0.01452 0.01371 0.00745 0.00948 1.09531 0.89604 0.27406 0.26434 0.25827 0.85929 0.62670 0.60701 0.59313 0.61208 0.47673 0.36397 0.31612 -0.21305 -0.02140 -0.00038 -0.06398 0.00772 0.00833 0.01289 0.00629 0.00568 1.09526 0.89593 0.27497 0.26775 0.26190 0.85369 0.62768 0.60908 0.60347 0.63832 0.46896 0.36361 0.33086 -0.19536 -0.00673 0.07781 -0.01380 0.00706 0.00621 0.01081 0.00520 0.00441 1.13284 0.85403 0.06561 0.17408 0.21405 0.67971 0.14800 0.35514 0.42936 0.48030 0.04172 0.13015 0.21830 0.08005 0.00117 0.01636 0.00643 0.01183 0.00704 0.01677 0.00863 0.00840 0.26108 0.37900 -0.11193 -0.01879 0.01082 0.01744 0.01133 1.10435 0.88494 0.21925 0.18162 0.23687 0.74047 0.52924 0.45761 0.55806 0.50561 0.28944 0.15838 0.33879 0.16015 -0.00584 -0.00713 -0.01116 0.01211 0.00718 0.00661 0.01364 0.01721 0.26954 0.47712 0.02952 0.01410 0.00484 0.00462 0.01316 0.26935 0.46795 -0.00087 -0.01198 0.01220 0.00313 0.00676 0.26939 0.46969 0.01735 -0.00194 0.00660 0.00887 0.00680 0.26168 0.55475 0.14825 -0.01577 0.00108 0.00232 0.01109 0.26165 0.55716 0.15008 0.02665 0.00217 0.00862 0.00373 1.10446 0.88472 0.18941 0.20590 0.23937 0.77122 0.46422 0.47352 0.52844 0.41799 0.22421 0.11106 0.12008 0.05530 0.01682 0.00325 0.07303 0.02250 0.01616 0.02658 0.01990 0.01714 0.26449 0.47108 -0.01723 -0.04710 0.00615 0.00368 0.01624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C H -0.106374 0.303449 -0.006241 0.014837 -0.187103 -0.079971 0.451040 -0.397406 0.187094 0.253477 0.223245 0.036596 -0.010054 0.014700 0.302712 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 C C N N B C C 0.197075 -0.006241 0.014837 0.263936 -0.053428 0.266409 0.317412 1.00000 60.428 -23.265 85.995 10.622 -5.387 79.710 58.754 -16.674 78.744 6.869 -0.398 77.679 -53.7593 -30.2376 0.0001 0.0005 0.0006 54.7139 152.2065 160.0271 234.1779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 149.5072 158.4264 233.8890 277.8540 370.8010 386.2204 601.7250 646.7773 666.3000 723.7770 730.5105 848.9572 891.5171 915.7238 1010.4843 1023.9949 1067.5796 1107.8579 1151.8605 1182.9056 1194.3639 1246.5193 1290.6084 1393.2973 1417.5135 1457.2564 1491.8585 1496.5435 1522.0822 1591.7604 1662.2694 2621.5583 2719.7244 3089.9235 3184.5944 3199.6880 3294.2377 3297.6673 3659.0625 2.9232 1.0648 2.3906 3.7543 1.0567 2.5182 4.4100 2.6828 4.2249 1.9948 1.6727 1.4269 1.3502 1.3996 1.4196 3.5030 4.4987 1.4005 1.3310 1.3438 1.2346 1.4194 1.9965 5.3746 2.7763 1.2594 1.6777 1.3967 1.1706 4.0510 4.2188 1.0539 1.1320 1.0326 1.1078 1.1076 1.1019 1.1063 1.0840 0.0385 0.0157 0.0770 0.1708 0.0856 0.2213 0.9408 0.6612 1.1051 0.6157 0.5259 0.6059 0.6323 0.6915 0.8540 2.1641 3.0209 1.0128 1.0405 1.1079 1.0377 1.2994 1.9594 6.1473 3.2868 1.5757 2.1999 1.8431 1.5978 6.0474 6.8682 4.2674 4.9336 5.8085 6.6192 6.6813 7.0453 7.0880 8.5511 3.2820 0.1751 0.8659 0.4965 1.6908 1.6691 3.0073 44.0722 0.4158 55.9845 61.7796 16.7322 26.5286 17.9087 44.7116 2.7210 7.6824 3.4672 1.7076 37.8875 22.3026 135.0087 66.1968 0.5382 7.4228 0.6946 40.3549 37.4978 37.2020 1.9634 89.1888 119.5256 90.0133 6.8620 0.5566 1.1301 34.6719 15.3025 211.9216 0.20 0.11 -0.05 0.26 0.13 -0.06 0.11 0.05 -0.03 0.12 0.06 -0.03 0.00 0.00 -0.01 -0.19 -0.09 0.05 -0.07 -0.04 0.01 -0.17 -0.10 0.04 -0.18 -0.04 0.06 -0.17 -0.39 -0.02 -0.39 0.00 0.14 -0.16 -0.06 0.04 -0.47 -0.25 0.13 0.01 0.01 -0.00 -0.09 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.02 0.01 0.04 0.02 -0.01 -0.05 -0.02 0.01 0.01 0.00 -0.01 0.51 0.29 0.00 -0.22 -0.14 -0.51 -0.25 -0.12 0.48 0.07 0.03 -0.02 0.06 0.03 -0.02 -0.02 -0.01 0.01 -0.02 -0.00 0.01 0.01 -0.07 -0.08 0.03 -0.10 -0.06 0.01 -0.04 -0.10 -0.01 -0.04 -0.04 0.00 -0.02 -0.11 -0.04 0.15 0.17 -0.01 -0.01 -0.13 0.05 0.00 0.17 0.01 0.18 0.22 0.07 -0.02 0.21 0.13 -0.12 0.26 -0.25 0.49 0.13 0.09 0.04 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