Gaussian 16 GINC-IRENE3487 ZOUBRITL MeQHBCl2-H+ ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 159.7692 1 1 AuxInfo=1/0/N:9,1,3,7,13,14,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBHCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3594,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.1217,-.4401,3.436;4.5651,-2.1854,.7656; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCl2-H+.log nprocshared=64 mem=30GB chk=MeQHBCN2-H-.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=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=8,18=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=8,18=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 MeQHBCl2-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0776 1.3804 1.3483 1.3703 1.5366 1.3109 1.4672 1.2887 1.0167 1.87 1.87 1.0864 1.0883 1.0874 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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 131.0462 122.7449 106.2073 102.8746 131.5214 125.6011 112.0564 128.1761 119.7479 105.0046 113.8568 127.3897 118.745 120.3224 120.774 118.9036 107.4854 108.6765 108.6386 110.5788 110.4602 110.8995 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 14 13 14 6 6 10 11 12 10 11 12 3 8 179.636 0.2433 0.0881 -179.3045 -179.5897 -1.2236 0.0049 178.371 -0.1626 178.754 179.2782 -1.8052 -4.0958 175.9151 176.6324 -3.3567 -0.1024 -178.6231 170.4542 -69.8435 50.9144 -11.29 108.4123 -130.8298 0.1668 -178.8514 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 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.00823 0.01605 0.01657 0.02246 0.02313 0.05192 0.05751 0.06477 0.07712 0.07895 0.14864 0.15795 0.16001 0.16017 0.16161 0.16222 0.21415 0.23035 0.24059 0.24557 0.25054 0.25160 0.26536 0.30862 0.35014 0.35127 0.35239 0.36074 0.36290 0.44862 0.45160 0.46279 0.53372 0.61188 0.66000 -2.91036565e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.03652 2.59824 2.55612 2.57486 2.95319 2.46848 2.76880 2.45042 1.91820 3.27300 3.28586 2.05299 2.05682 2.05509 2.28897 2.14182 1.85237 1.79906 2.30183 2.18213 1.95804 2.23353 2.09123 1.82532 1.98999 2.22701 2.06616 2.07695 2.07448 2.13173 1.87796 1.89787 1.89685 1.92799 1.92811 1.93366 3.13814 0.01604 0.00280 -3.11931 -3.13890 -0.02798 -0.00290 3.10801 -0.00203 3.13146 3.12185 -0.02785 -0.01538 3.11773 -3.13380 -0.00068 0.00163 -3.11209 2.97632 -1.21827 0.88816 -0.19802 1.89058 -2.28618 0.00033 -3.13397 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00003 -0.00001 -0.00003 0.00004 -0.00007 0.00004 -0.00003 -0.00001 0.00006 -0.00000 -0.00016 -0.00007 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00017 -0.00011 0.00029 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00003 0.00021 0.00012 0.00023 -0.00007 0.00011 -0.00019 -0.00048 0.00001 -0.00040 0.00010 0.00016 0.00037 0.00005 0.00027 -0.00039 -0.00011 0.00010 0.00010 0.00007 -0.00022 -0.00023 -0.00025 0.00054 0.00010 0.00001 0.00004 -0.00005 0.00014 -0.00003 0.00002 0.00002 -0.00010 -0.00000 0.00021 0.00011 0.00000 -0.00001 -0.00000 0.00011 -0.00006 -0.00005 0.00001 0.00014 -0.00015 0.00005 -0.00009 0.00004 0.00003 -0.00005 -0.00002 0.00007 0.00028 0.00010 -0.00038 -0.00006 -0.00001 0.00003 -0.00002 0.00003 0.00004 0.00036 0.00038 -0.00003 -0.00000 0.00001 0.00010 0.00035 0.00044 -0.00031 -0.00027 -0.00033 -0.00029 -0.00016 -0.00044 -0.00013 -0.00042 -0.00053 -0.00061 0.00048 0.00042 0.00047 0.00058 0.00051 0.00057 0.00052 0.00048 0.00000 0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00000 0.00008 -0.00006 -0.00001 -0.00002 0.00014 -0.00013 0.00003 -0.00007 0.00003 -0.00000 0.00000 -0.00004 0.00004 0.00011 -0.00001 -0.00010 -0.00002 -0.00004 0.00004 -0.00003 0.00003 0.00002 0.00042 0.00036 0.00018 0.00011 0.00024 0.00003 0.00046 0.00025 -0.00079 -0.00025 -0.00073 -0.00019 -0.00001 -0.00007 -0.00009 -0.00015 -0.00092 -0.00072 0.00059 0.00051 0.00054 0.00036 0.00029 0.00032 0.00107 0.00058 2.03652 2.59825 2.55610 2.57493 2.95320 2.46847 2.76881 2.45037 1.91820 3.27305 3.28590 2.05299 2.05682 2.05509 2.28905 2.14176 1.85236 1.79904 2.30197 2.18201 1.95807 2.23346 2.09126 1.82532 1.98999 2.22698 2.06619 2.07705 2.07447 2.13163 1.87794 1.89783 1.89689 1.92796 1.92814 1.93369 3.13857 0.01639 0.00298 -3.11919 -3.13866 -0.02795 -0.00244 3.10826 -0.00282 3.13121 3.12112 -0.02804 -0.01539 3.11766 -3.13388 -0.00083 0.00071 -3.11282 2.97691 -1.21776 0.88870 -0.19766 1.89087 -2.28586 0.00139 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000018 0.001188 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.454834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0777 1.3749 1.3526 1.3626 1.5628 1.3063 1.4652 1.2967 1.0151 1.732 1.7388 1.0864 1.0884 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 131.1485 122.7175 106.1331 103.0785 131.8849 125.027 112.1872 127.9717 119.8185 104.5832 114.0178 127.5985 118.3821 119.0003 118.8588 122.139 107.5995 108.7398 108.6815 110.4659 110.4725 110.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 7 6 7 5 9 5 9 5 8 5 8 13 14 13 14 6 6 10 11 12 10 11 12 3 179.8024 0.9187 0.1606 -178.7231 -179.8456 -1.6033 -0.1662 178.0761 -0.1163 179.4195 178.8688 -1.5954 -0.8813 178.633 -179.5534 -0.0391 0.0931 -178.3098 170.5305 -69.8018 50.8876 -11.3454 108.3222 -130.9884 0.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 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 17 No pseudopotential on this center. 14 17 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 AuxInfo=1/0/N:9,1,3,7,13,14,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBHCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3595,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.1218,-.4401,3.436;4.5651,-2.1854,.7656; 0.000000 1.077633 0.000000 1.380427 2.240665 0.000000 1.348338 2.133349 2.182341 0.000000 2.205460 3.220797 2.228658 1.310925 0.000000 2.150893 3.216340 1.370322 2.062511 1.288677 0.000000 2.660613 3.124977 1.536580 3.698844 3.695494 2.586576 0.000000 3.147308 4.197498 2.145585 3.022718 1.988621 1.016720 2.916011 0.000000 2.532993 2.848873 3.621595 1.467176 2.404125 3.459950 5.105679 4.348347 0.000000 3.356235 3.848235 4.214016 2.071385 2.455492 3.703044 5.746371 4.427539 1.086375 0.000000 2.907009 3.036327 4.041820 2.087943 3.030068 3.996143 5.449365 4.888522 1.088262 1.787637 0.000000 2.796476 2.814541 4.017516 2.086789 3.157123 4.077973 5.404484 5.002777 1.087357 1.785610 1.791903 0.000000 3.446284 3.295234 2.959619 4.758222 5.166414 4.264469 1.870000 4.750289 5.950292 6.797406 6.167681 6.001672 0.000000 4.310445 4.942228 2.966202 5.065918 4.615079 3.328658 1.870000 3.034947 6.530771 6.973356 6.911625 6.960522 3.220894 0.000000 2.0169473 0.6522491 0.4946945 -10.47129 -10.46014 -10.42458 -9.67175 -9.66845 -7.41906 -7.41587 -7.41285 -7.41144 -7.40959 -7.40802 -7.07653 -1.38964 -1.19198 -1.07371 -1.01656 -0.99269 -0.97907 -0.89835 -0.84720 -0.80125 -0.73564 -0.71645 -0.68818 -0.66307 -0.63093 -0.61069 -0.59417 -0.57333 -0.55610 -0.53394 -0.52460 -0.49027 -0.48356 -0.47949 -0.47201 -0.12056 -0.07479 -0.01463 0.00042 0.01035 0.01475 0.02534 0.03086 0.03174 0.03978 0.04467 0.04624 0.05081 0.06396 0.06711 0.08217 0.08400 0.09555 0.09881 0.10298 0.10978 0.11079 0.11529 0.12057 0.12976 0.13602 0.13717 0.14361 0.14707 0.15247 0.15424 0.16122 0.16851 0.17602 0.18010 0.18229 0.18627 0.19340 0.19560 0.20752 0.22490 0.22743 0.23006 0.24084 0.24729 0.26160 0.26716 0.27118 0.28535 0.29556 0.31063 0.32483 0.34250 0.34823 0.36917 0.38063 0.39602 0.41731 0.42198 0.43792 0.46253 0.47051 0.48599 0.49005 0.50256 0.51456 0.52147 0.54655 0.55653 0.56298 0.57815 0.59205 0.59692 0.61420 0.61781 0.63385 0.65611 0.66116 0.68682 0.70522 0.72329 0.74364 0.77116 0.78679 0.79264 0.80863 0.81259 0.82091 0.82671 0.83060 0.87396 0.88159 0.88307 0.88865 0.90117 0.90929 0.92403 0.95689 0.96911 0.99219 0.99415 1.00611 1.02690 1.02940 1.07137 1.07885 1.12281 1.18519 1.19533 1.21148 1.25478 1.26683 1.29925 1.32133 1.33390 1.36259 1.40017 1.42304 1.43152 1.44779 1.48675 1.53793 1.55085 1.56430 1.59058 1.64425 1.65361 1.68030 1.73022 1.76119 1.81740 1.84340 1.85046 1.85687 1.87701 1.94769 2.00182 2.00712 2.04747 2.09914 2.10602 2.12125 2.18912 2.21889 2.26433 2.27498 2.29604 2.30405 2.32508 2.34671 2.37148 2.38719 2.42871 2.45132 2.50900 2.51815 2.55057 2.56317 2.60248 2.63306 2.63640 2.64096 2.68251 2.68595 2.70906 2.76137 2.77825 2.82278 2.90973 2.94624 2.95779 2.98789 3.07494 3.14137 3.22705 3.41511 3.52627 3.61738 3.65631 3.66846 3.75769 3.84160 3.89493 3.97910 3.98112 4.10817 4.20572 4.76868 4.89161 4.98388 5.62636 9.75752 9.85415 14.40748 23.75004 23.96571 24.11056 25.87699 25.95885 26.01142 26.10969 26.38559 26.49097 35.40786 35.53634 35.62514 215.82982 215.93987 37 38 39 40 41 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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 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 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10445 0.88456 0.18844 0.22078 0.22742 0.76684 0.46850 0.50936 0.50795 0.48204 0.25121 0.17988 0.16731 0.27543 0.01992 0.06520 0.04880 0.01719 0.01492 0.02270 0.01078 0.00772 0.26399 0.46428 -0.01581 -0.04606 0.00509 0.00607 0.01508 1.10446 0.88468 0.19929 0.23283 0.20039 0.76460 0.49751 0.54284 0.47600 0.44888 0.29793 0.21083 0.10368 -0.02642 0.01407 0.05798 -0.09009 0.02575 0.01441 0.01451 0.00838 0.00918 1.09541 0.89597 0.27160 0.26562 0.24888 0.87633 0.62290 0.61194 0.57817 0.60230 0.45440 0.35383 0.25895 -0.22289 -0.04266 -0.04464 -0.07803 0.01187 0.01180 0.01664 0.00768 0.00668 1.09594 0.89537 0.22425 0.21442 0.29418 0.94177 0.52753 0.51344 0.65663 0.82168 0.30631 0.17255 0.24602 -0.22255 0.00864 0.04452 0.04821 0.01247 0.01137 0.01809 0.01047 0.00943 1.09534 0.89588 0.26984 0.26026 0.26580 0.86899 0.62264 0.60306 0.61036 0.61483 0.42710 0.32153 0.30164 -0.14661 0.02066 0.11716 0.00803 0.00948 0.00900 0.01427 0.00744 0.00685 1.13286 0.85478 0.09307 0.15468 0.17452 0.67971 0.26736 0.39302 0.43904 0.22153 0.13156 0.07712 -0.01378 -0.01030 0.08051 0.08083 0.04690 0.04761 0.04066 0.05988 0.02376 0.02308 0.25826 0.36806 -0.10882 -0.01026 0.00997 0.01516 0.01285 1.10436 0.88489 0.21543 0.18251 0.24005 0.74394 0.52291 0.45847 0.56655 0.51460 0.27075 0.15677 0.34741 0.12471 -0.00033 -0.00267 -0.00281 0.01268 0.00599 0.00603 0.01235 0.01765 0.26763 0.46433 0.00746 0.00057 0.00436 0.00398 0.01407 0.26829 0.46482 0.00183 -0.00859 0.01270 0.00329 0.00631 0.26845 0.46731 0.01837 -0.00395 0.00592 0.00963 0.00688 0.77754 1.18739 0.89477 1.08812 0.99942 1.04993 -0.01546 -0.08013 -0.09269 -0.02623 1.54249 1.54125 1.54737 0.42803 0.43024 0.41860 0.37532 0.38984 0.33088 1.03498 1.06324 0.83599 0.49158 0.49923 0.19611 0.01300 0.00406 0.00407 0.00012 0.00013 0.77754 1.18739 0.89480 1.08807 0.99826 1.05533 -0.09044 -0.06755 -0.03740 -0.09030 1.54335 1.54545 1.54233 0.42641 0.42231 0.42814 0.36684 0.34847 0.38021 1.00454 0.91374 1.01821 0.45505 0.31375 0.43287 0.00225 0.00219 0.00685 0.00463 0.00520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H Cl Cl -0.441408 0.307366 0.008307 0.197242 0.149268 -0.203571 0.001607 0.454792 -0.382239 0.237600 0.251353 0.227392 0.070831 0.121460 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.519947 -0.493251 -0.488941 -0.478514 -0.478164 -0.106011 -0.068203 -0.011947 0.003197 0.013693 1.667516 2.342556 2.373167 1.611637 2.503802 1.661562 1.883173 0.256250 0.303036 0.229189 1.223570265045D+03 12.0418 7.1234 1.5487 14.0765 -27.4694 -37.0411 -55.5009 9.3808 3.2861 4.9170 12.5344 2.9627 -15.4971 9.3808 3.2861 4.9170 -501.5555 21.3527 -163.6376 -164.5241 -9.3722 -53.1492 -181.1712 -13.8958 -53.7293 13.9760 -4115.7587 -885.8578 -1059.9688 132.3006 -730.5341 246.8063 146.5735 -689.7083 150.1556 -870.4912 -861.1339 -367.1442 84.8501 -231.7066 58.5882 0 -1226.6920839 7.189E-9 4.07E-5 9.319033,2.202699,-11.521732,6.9744161,2.4431211,3.6556591 C01 [X(C3H5B1Cl2N3)] -1.4042572 2.1837254 -1.1676593 -0.000020182 -0.000026180 -0.000005159 0.000004933 0.000011338 -0.000004631 -0.000055503 -0.000008960 0.000056485 0.000098218 0.000031685 -0.000032381 -0.000126806 -0.000090742 0.000028302 0.000068510 0.000070352 -0.000038431 -0.000030789 -0.000013213 -0.000005210 0.000004137 -0.000002420 0.000005672 0.000048215 0.000036189 0.000005698 0.000025381 0.000011604 -0.000008733 0.000030194 0.000022036 -0.000006872 0.000034450 0.000014974 -0.000011051 -0.000030027 -0.000028489 0.000002510 -0.000050733 -0.000028173 0.000013802 159.7692 AuxInfo=1/0/N:9,1,3,7,13,14,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBHCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5688,1.6084,1.1557;2.4379,2.0635,2.1238;3.1905,.4405,.7817;2.0882,2.1595,.0177;2.3609,1.4352,-1.0345;3.0157,.4172,-.5694;3.9181,-.6661,1.6112;3.3405,-.2875,-1.2239;1.3098,3.3922,-.1281;1.2426,3.6147,-1.1893;.3181,3.2312,.2906;1.8249,4.1935,.3966;4.0418,-.4829,3.329;4.5664,-2.0486,.7793; Gaussian 16 GINC-IRENE3487 ZOUBRITL MeQHBCl2-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 0 159.7692 AuxInfo=1/0/N:9,1,3,7,13,14,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBHCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;/rC:2.5688,1.6084,1.1557;2.4379,2.0635,2.1238;3.1905,.4405,.7817;2.0882,2.1595,.0177;2.3609,1.4352,-1.0345;3.0157,.4172,-.5694;3.9181,-.6661,1.6112;3.3405,-.2875,-1.2239;1.3098,3.3922,-.1281;1.2426,3.6147,-1.1893;.3181,3.2312,.2906;1.8249,4.1935,.3966;4.0418,-.4829,3.329;4.5664,-2.0486,.7793; MeQHBCl2-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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 2 3 4 6 7 5 9 6 8 13 14 10 11 12 1.0777 1.3749 1.3526 1.3626 1.5628 1.3063 1.4652 1.2967 1.0151 1.732 1.7388 1.0864 1.0884 1.0875 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 131.1485 122.7175 106.1331 103.0785 131.8849 125.027 112.1872 127.9717 119.8185 104.5832 114.0178 127.5985 118.3821 119.0003 118.8588 122.139 107.5995 108.7398 108.6815 110.4659 110.4725 110.7908 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 14 13 14 6 6 10 11 12 10 11 12 3 8 179.8024 0.9187 0.1606 -178.7231 -179.8456 -1.6033 -0.1662 178.0761 -0.1163 179.4195 178.8688 -1.5954 -0.8813 178.633 -179.5534 -0.0391 0.0931 -178.3098 170.5305 -69.8018 50.8876 -11.3454 108.3222 -130.9884 0.0189 -179.5631 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. 0.00113 0.00821 0.01022 0.01306 0.01711 0.02229 0.05611 0.05785 0.05975 0.06084 0.06847 0.10569 0.12117 0.12907 0.13489 0.13649 0.15762 0.16596 0.19014 0.20322 0.24048 0.25806 0.26905 0.27648 0.30431 0.33685 0.35358 0.35800 0.36106 0.37845 0.40017 0.42904 0.46086 0.49910 0.50303 0.60913 Angle between quadratic step and forces= 73.04 degrees. 1 2 3 0.00160603 0.00000248 0.00000000 0.00000241 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.03652 2.59824 2.55612 2.57486 2.95319 2.46848 2.76880 2.45042 1.91820 3.27300 3.28586 2.05299 2.05682 2.05509 2.28897 2.14182 1.85237 1.79906 2.30183 2.18213 1.95804 2.23353 2.09123 1.82532 1.98999 2.22701 2.06616 2.07695 2.07448 2.13173 1.87796 1.89787 1.89685 1.92799 1.92811 1.93366 3.13814 0.01604 0.00280 -3.11931 -3.13890 -0.02798 -0.00290 3.10801 -0.00203 3.13146 3.12185 -0.02785 -0.01538 3.11773 -3.13380 -0.00068 0.00163 -3.11209 2.97632 -1.21827 0.88816 -0.19802 1.89058 -2.28618 0.00033 -3.13397 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00003 0.00000 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0.00046 -0.00000 -0.00005 0.00002 0.00010 0.00000 -0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00009 -0.00010 0.00001 -0.00003 0.00023 -0.00020 0.00002 -0.00010 0.00008 0.00000 0.00001 -0.00004 0.00004 0.00009 0.00000 -0.00009 -0.00004 -0.00009 0.00007 -0.00015 0.00013 0.00008 0.00029 0.00045 0.00011 0.00027 0.00036 0.00024 0.00052 0.00040 -0.00073 -0.00009 -0.00087 -0.00023 0.00020 -0.00004 0.00039 0.00014 -0.00094 -0.00083 0.00377 0.00351 0.00360 0.00364 0.00339 0.00348 0.00104 0.00046 2.03652 2.59819 2.55613 2.57496 2.95319 2.46843 2.76881 2.45036 1.91820 3.27299 3.28587 2.05301 2.05679 2.05511 2.28906 2.14173 1.85238 1.79902 2.30206 2.18193 1.95805 2.23343 2.09131 1.82532 1.98999 2.22697 2.06620 2.07703 2.07448 2.13163 1.87792 1.89778 1.89692 1.92784 1.92824 1.93375 3.13844 0.01649 0.00291 -3.11904 -3.13854 -0.02775 -0.00238 3.10842 -0.00276 3.13137 3.12098 -0.02808 -0.01518 3.11769 -3.13341 -0.00054 0.00068 -3.11292 2.98009 -1.21476 0.89176 -0.19437 1.89397 -2.28270 0.00137 -3.13350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000018 0.005628 0.001606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896730e-07 0.000000 1.077681 0.000000 1.374931 2.236478 0.000000 1.352638 2.137009 2.180279 0.000000 2.206907 3.221128 2.230757 1.306265 0.000000 2.143559 3.208986 1.362556 2.059305 1.296705 0.000000 2.683605 3.147194 1.562760 3.724512 3.720285 2.596749 0.000000 3.138848 4.189107 2.138837 3.016245 1.990767 1.015066 2.917976 0.000000 2.532817 2.847600 3.616260 1.465183 2.399269 3.457715 5.128231 4.343380 0.000000 3.359028 3.848558 4.213610 2.071134 2.454528 3.708385 5.772933 4.430508 1.086396 0.000000 2.906476 3.036046 4.034830 2.087131 3.025648 3.991920 5.467493 4.879536 1.088424 1.786565 0.000000 2.795066 2.809935 4.012281 2.085710 3.153420 4.075792 5.428926 5.000269 1.087508 1.785883 1.790990 0.000000 3.356602 3.241845 2.840161 4.665148 5.054249 4.130508 1.731996 4.610732 5.867895 6.711292 6.073945 5.948364 0.000000 4.183988 4.821564 2.844065 4.942634 4.504577 3.209973 1.738802 2.935489 6.405575 6.855360 6.794353 6.828362 3.037669 0.000000 2.1967670 0.6742655 0.5176772 1 -1226.69208393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1046064854. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.90D-14 2.22D-09 XBig12= 4.64D+01 2.84D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.90D-14 2.22D-09 XBig12= 7.41D+00 7.34D-01. 42 vectors produced by pass 2 Test12= 1.90D-14 2.22D-09 XBig12= 1.46D-01 7.23D-02. 42 vectors produced by pass 3 Test12= 1.90D-14 2.22D-09 XBig12= 1.44D-03 5.68D-03. 42 vectors produced by pass 4 Test12= 1.90D-14 2.22D-09 XBig12= 1.35D-05 4.42D-04. 42 vectors produced by pass 5 Test12= 1.90D-14 2.22D-09 XBig12= 1.35D-07 4.50D-05. 39 vectors produced by pass 6 Test12= 1.90D-14 2.22D-09 XBig12= 1.14D-09 3.99D-06. 17 vectors produced by pass 7 Test12= 1.90D-14 2.22D-09 XBig12= 8.08D-12 3.02D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 2.22D-09 XBig12= 4.83D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 311 with 45 vectors. Isotropic polarizability for W= 0.000000 96.12 Bohr**3. 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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 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 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10445 0.88456 0.18844 0.22078 0.22742 0.76684 0.46850 0.50936 0.50795 0.48204 0.25121 0.17988 0.16731 0.27543 0.01992 0.06520 0.04880 0.01719 0.01492 0.02270 0.01078 0.00772 0.26399 0.46428 -0.01581 -0.04606 0.00509 0.00607 0.01508 1.10446 0.88468 0.19929 0.23283 0.20039 0.76460 0.49751 0.54284 0.47600 0.44888 0.29793 0.21083 0.10368 -0.02642 0.01407 0.05798 -0.09009 0.02575 0.01441 0.01451 0.00838 0.00918 1.09541 0.89597 0.27160 0.26562 0.24888 0.87633 0.62290 0.61194 0.57817 0.60230 0.45440 0.35383 0.25895 -0.22289 -0.04266 -0.04464 -0.07803 0.01187 0.01180 0.01664 0.00768 0.00668 1.09594 0.89537 0.22425 0.21442 0.29418 0.94177 0.52753 0.51344 0.65663 0.82168 0.30631 0.17255 0.24602 -0.22255 0.00864 0.04452 0.04821 0.01247 0.01137 0.01809 0.01047 0.00943 1.09534 0.89588 0.26984 0.26026 0.26580 0.86899 0.62264 0.60306 0.61036 0.61483 0.42710 0.32153 0.30164 -0.14661 0.02066 0.11716 0.00803 0.00948 0.00900 0.01427 0.00744 0.00685 1.13286 0.85478 0.09307 0.15468 0.17452 0.67971 0.26736 0.39302 0.43904 0.22153 0.13156 0.07712 -0.01378 -0.01030 0.08051 0.08083 0.04690 0.04761 0.04066 0.05988 0.02376 0.02308 0.25826 0.36806 -0.10882 -0.01026 0.00997 0.01516 0.01285 1.10436 0.88489 0.21543 0.18251 0.24005 0.74394 0.52291 0.45847 0.56655 0.51460 0.27075 0.15677 0.34741 0.12471 -0.00033 -0.00267 -0.00281 0.01268 0.00599 0.00603 0.01235 0.01765 0.26763 0.46433 0.00746 0.00057 0.00436 0.00398 0.01407 0.26829 0.46482 0.00183 -0.00859 0.01270 0.00329 0.00631 0.26845 0.46731 0.01837 -0.00395 0.00592 0.00963 0.00688 0.77754 1.18739 0.89477 1.08812 0.99942 1.04993 -0.01546 -0.08013 -0.09269 -0.02623 1.54249 1.54125 1.54737 0.42803 0.43024 0.41860 0.37532 0.38984 0.33088 1.03498 1.06324 0.83599 0.49158 0.49923 0.19611 0.01300 0.00406 0.00407 0.00012 0.00013 0.77754 1.18739 0.89480 1.08807 0.99826 1.05533 -0.09044 -0.06755 -0.03740 -0.09030 1.54335 1.54545 1.54233 0.42641 0.42231 0.42814 0.36684 0.34847 0.38021 1.00454 0.91374 1.01821 0.45505 0.31375 0.43287 0.00225 0.00219 0.00685 0.00463 0.00520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B H C H H H Cl Cl -0.441408 0.307366 0.008306 0.197242 0.149269 -0.203571 0.001607 0.454791 -0.382239 0.237600 0.251353 0.227392 0.070831 0.121460 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 C C N N N B C Cl Cl -0.134042 0.008306 0.197242 0.149269 0.251220 0.001607 0.334106 0.070831 0.121460 1.00000 74.635 -28.397 106.194 7.500 -0.780 107.543 73.979 -20.535 98.677 3.448 6.025 110.980 -14.8818 -0.0029 -0.0017 -0.0012 20.4264 40.3067 93.3233 108.0645 132.3036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.7113 105.9944 131.7741 140.3069 217.9666 286.2496 304.2535 405.2750 438.4161 509.7031 681.0848 700.0378 720.3207 810.8897 866.0712 876.9931 1011.4367 1086.2426 1091.5197 1104.9902 1165.0664 1211.2156 1277.5264 1374.2736 1412.0026 1451.2117 1476.8074 1493.3535 1513.3483 1515.6915 1641.2735 3101.9919 3201.4070 3218.8769 3292.4031 3605.0963 5.9276 7.9432 1.0356 5.6505 14.3713 4.3073 5.3124 16.2559 3.6295 9.0021 2.9336 4.9625 10.9452 1.1299 1.5374 8.7070 11.4510 3.3690 3.7958 1.6640 1.3499 1.8937 2.0182 7.6888 4.3789 2.4399 1.4704 1.1148 2.2361 1.2456 3.8956 1.0315 1.1076 1.1084 1.1054 1.0857 0.0287 0.0526 0.0106 0.0655 0.4023 0.2079 0.2897 1.5731 0.4110 1.3779 0.8018 1.4328 3.3460 0.4377 0.6794 3.9456 6.9019 2.3421 2.6645 1.1970 1.0796 1.6368 1.9407 8.5557 5.1438 3.0275 1.8894 1.4647 3.0173 1.6860 6.1828 5.8478 6.6885 6.7665 7.0598 8.3140 0.3948 1.0656 0.0724 1.4891 8.2458 7.8987 1.0518 1.2075 11.1238 1.3711 26.2135 2.2746 0.3311 82.9058 25.0707 199.9680 447.8173 34.1288 4.7155 22.9028 1.3043 197.5765 116.1855 9.5335 31.0834 2.2609 18.0975 22.2963 9.8144 24.5175 30.8275 1.2292 0.1816 0.9878 28.6072 233.0322 -0.08 -0.10 0.01 -0.26 -0.26 0.06 0.10 0.02 -0.07 -0.03 -0.02 0.03 0.16 0.14 -0.03 0.24 0.16 -0.09 0.03 -0.01 -0.04 0.36 0.27 -0.15 -0.20 -0.11 0.13 -0.21 -0.03 0.14 -0.18 -0.28 0.10 -0.31 -0.09 0.20 0.05 0.11 -0.05 -0.12 -0.14 0.07 -0.19 0.04 0.02 -0.38 0.07 -0.02 -0.05 0.07 0.16 -0.04 -0.02 -0.08 0.17 -0.04 -0.01 0.15 0.02 0.13 -0.03 0.05 0.12 0.28 0.00 0.21 -0.07 -0.06 -0.27 0.05 -0.15 -0.29 -0.11 -0.07 -0.37 -0.17 -0.00 -0.26 0.18 -0.13 0.12 -0.17 0.12 -0.12 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 0.01 0.00 0.00 -0.48 -0.32 -0.04 0.19 0.19 0.50 0.31 0.12 -0.47 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.30 0.19 -0.05 0.45 0.31 -0.09 0.29 0.18 -0.02 0.03 0.01 -0.03 -0.12 -0.10 0.01 0.05 0.01 0.01 0.13 0.09 0.01 -0.04 -0.06 0.04 -0.19 -0.13 0.01 -0.27 -0.12 0.02 -0.15 -0.32 0.04 -0.31 -0.06 0.01 -0.08 -0.08 0.04 -0.08 0.01 -0.02 -0.07 0.17 -0.11 -0.05 0.19 -0.12 -0.07 0.15 -0.10 -0.12 0.19 -0.10 -0.13 0.18 -0.10 -0.11 0.18 -0.11 -0.04 0.05 -0.07 -0.13 0.20 -0.14 -0.15 0.19 -0.15 -0.14 0.14 -0.16 -0.15 0.18 -0.16 -0.17 0.21 -0.18 0.16 -0.32 -0.04 0.11 -0.12 0.34 0.10 0.04 -0.06 0.15 0.07 -0.08 -0.17 -0.11 -0.02 0.24 0.12 -0.08 0.15 0.08 -0.07 -0.11 -0.08 -0.03 -0.17 -0.06 0.04 -0.17 -0.12 -0.02 -0.14 -0.11 0.11 -0.46 -0.08 0.14 0.00 -0.47 0.32 -0.30 0.04 0.05 0.03 -0.01 0.03 0.00 0.05 0.01 -0.02 -0.13 -0.14 -0.04 -0.17 -0.12 0.06 -0.04 -0.16 -0.07 -0.11 -0.09 -0.06 -0.05 -0.14 0.04 -0.03 -0.18 0.01 0.11 0.06 0.07 0.02 -0.22 0.12 0.03 0.23 0.08 0.36 0.31 0.12 0.11 0.27 0.30 -0.19 0.40 0.04 -0.06 0.11 -0.07 0.14 0.05 0.01 -0.02 -0.11 0.05 -0.08 -0.08 0.02 -0.07 -0.13 -0.07 0.13 -0.04 -0.11 0.18 -0.09 -0.10 0.12 -0.19 0.12 -0.18 0.17 -0.16 0.21 -0.32 -0.12 0.16 -0.10 -0.08 0.08 -0.13 -0.13 0.16 -0.13 -0.14 0.20 -0.14 0.01 0.09 0.46 0.11 -0.25 -0.24 0.12 -0.16 0.08 0.23 -0.33 0.18 0.04 -0.11 -0.13 0.04 -0.00 0.18 -0.05 0.12 0.09 -0.05 0.03 -0.13 -0.02 0.01 -0.00 -0.12 0.13 -0.27 0.01 -0.08 -0.17 0.18 -0.42 -0.25 -0.06 -0.01 -0.30 -0.12 0.11 -0.32 0.01 -0.02 0.01 -0.04 0.09 0.03 -0.18 -0.10 0.02 -0.29 -0.17 0.04 -0.09 -0.05 0.01 0.14 0.08 -0.02 0.12 0.08 -0.02 -0.22 -0.12 0.03 0.66 0.36 -0.09 -0.24 -0.13 0.03 -0.01 -0.00 0.00 -0.11 -0.03 0.00 0.04 -0.18 0.05 -0.12 0.08 -0.02 -0.06 -0.03 0.01 -0.05 -0.03 0.01 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