Gaussian 16 GINC-IRENE3487 ZOUBRITL MeQHBC2Cl6-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=300 325.60260000000005 1 1 AuxInfo=1/0/N:9,1,3,13,14,7,18,19,20,15,16,17,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,14.2/rA:20nC3HC3NN2NBHCHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;s14;s14;s14;s13;s13;s13;/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;4.4728,-1.9717,.88;4.0907,-.4687,3.178;2.8777,.5788,3.9054;4.0681,-1.9891,4.0643;5.6577,.2935,3.4253;4.7523,-1.7337,-.8413;3.2454,-3.2241,1.031;5.9781,-2.5673,1.5705; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2Cl6-H+.log nprocshared=64 mem=30GB chk=MeQHBC2Cl6-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 MeQHBC2Cl6-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 2 3 4 6 7 5 9 6 8 13 14 10 11 12 18 19 20 15 16 17 1.0776 1.3804 1.3483 1.3703 1.5366 1.3109 1.4672 1.2887 1.0167 1.6106 1.6086 1.0864 1.0883 1.0874 1.76 1.76 1.76 1.76 1.76 1.76 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 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 A29 A30 A31 A32 A33 A34 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 18 18 19 7 7 7 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 18 19 20 19 20 20 15 16 17 16 17 17 131.0462 122.7449 106.2073 102.8746 131.5214 125.6011 112.0564 128.1761 119.7479 105.0046 113.8568 127.3897 118.745 120.774 120.3224 118.9036 107.4854 108.6765 108.6386 110.5788 110.4602 110.8995 112.121 107.4698 114.2081 106.9105 107.0762 108.7868 113.0289 113.63 106.9647 107.2858 107.3271 108.3502 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|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 D33 D34 D35 D36 D37 D38 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 3 3 3 14 14 14 3 3 3 13 13 13 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 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 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 18 19 20 18 19 20 15 16 17 15 16 17 179.636 0.2433 0.0881 -179.3045 -179.5897 -1.2236 0.0049 178.371 -0.1626 178.754 179.2782 -1.8052 175.9151 -4.0958 -3.3567 176.6324 -0.1024 -178.6231 170.4542 -69.8435 50.9144 -11.29 108.4123 -130.8298 0.1668 -178.8514 22.4486 -94.7516 144.4735 -157.5407 85.2591 -35.5157 25.2405 147.8146 -92.6647 -154.7702 -32.1961 87.3246 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 43 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00686 0.01274 0.01632 0.01714 0.01847 0.02258 0.02441 0.02859 0.05409 0.05874 0.07123 0.07469 0.07808 0.07991 0.09211 0.12535 0.12870 0.15745 0.15993 0.16099 0.16109 0.16465 0.16742 0.19092 0.21399 0.22836 0.24177 0.24540 0.25099 0.25458 0.25890 0.27909 0.28476 0.29109 0.30473 0.31924 0.32626 0.34584 0.35115 0.35287 0.35317 0.36197 0.36579 0.37104 0.40717 0.45410 0.46395 0.49323 0.53722 0.60589 0.64830 0.67308 1.63040 -6.29400496e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A29 A30 A31 A32 A33 A34 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 D33 D34 D35 D36 D37 D38 2.03431 2.59381 2.56052 2.57071 3.04750 2.45938 2.76428 2.46616 1.91652 3.10716 3.10020 2.05313 2.05634 2.05680 3.38003 3.44123 3.35533 3.15795 3.12942 4.96163 2.28671 2.13778 1.85858 1.79182 2.27375 2.21626 1.95989 2.22698 2.09615 1.81722 1.99723 2.22206 2.06304 1.93723 1.93864 2.00099 1.87915 1.90101 1.89705 1.92859 1.92674 1.93012 1.91299 1.86204 2.01176 1.89405 1.88744 1.89264 2.09004 2.17561 0.78187 2.01338 1.94916 1.90484 -3.13129 -0.04353 -0.00551 3.08225 3.12916 0.00758 0.00171 -3.11987 0.00807 3.10408 -3.08211 0.01390 -2.18557 1.84961 0.89025 -1.35775 0.00310 3.12637 -3.13085 -1.03910 1.06502 0.03215 2.12390 -2.05517 -0.00712 -3.10757 0.78710 -1.26035 2.92077 3.00124 0.95379 -1.14827 -0.38070 2.86346 -1.97976 -2.59412 0.65004 2.09001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00015 -0.00001 -0.00001 -0.00001 -0.00002 0.00009 0.00004 -0.00002 0.00002 -0.00022 0.00002 0.00003 -0.00005 0.00001 -0.00011 0.00010 0.00005 -0.00001 -0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00010 0.00003 0.00000 -0.00002 0.00004 -0.00005 0.00005 0.00007 0.00000 0.00023 -0.00026 -0.00018 0.00005 -0.00002 0.00021 0.00014 0.00022 -0.00000 0.00008 0.00004 -0.00025 -0.00017 -0.00046 -0.00099 -0.00097 -0.00072 -0.00070 0.00003 -0.00005 0.00046 0.00045 0.00044 0.00056 0.00054 0.00054 -0.00004 0.00022 0.00004 0.00006 0.00007 0.00003 0.00006 0.00007 0.00047 0.00046 0.00003 0.00044 0.00043 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00013 -0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00001 0.00006 0.00005 -0.00003 -0.00002 0.00006 -0.00005 0.00008 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00007 -0.00004 -0.00001 0.00002 -0.00005 0.00006 -0.00009 -0.00006 0.00003 0.00026 -0.00022 -0.00001 -0.00015 0.00000 -0.00014 0.00002 0.00007 0.00000 0.00005 -0.00001 0.00008 0.00012 0.00021 0.00038 0.00038 0.00021 0.00020 -0.00001 -0.00006 0.00024 0.00026 0.00025 0.00030 0.00031 0.00030 0.00001 -0.00006 -0.00005 -0.00008 -0.00004 0.00001 -0.00002 0.00002 0.00026 0.00026 -0.00005 0.00027 0.00027 -0.00004 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00017 -0.00000 -0.00001 0.00000 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00008 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00005 0.00000 0.00007 -0.00006 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00049 -0.00048 -0.00018 -0.00010 -0.00001 0.00007 0.00015 0.00029 -0.00000 0.00014 0.00003 -0.00018 -0.00004 -0.00025 -0.00061 -0.00059 -0.00051 -0.00050 0.00002 -0.00011 0.00070 0.00071 0.00069 0.00085 0.00086 0.00084 -0.00003 0.00016 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00009 0.00073 0.00072 -0.00002 0.00071 0.00070 -0.00004 2.03431 2.59383 2.56052 2.57068 3.04748 2.45940 2.76429 2.46615 1.91653 3.10717 3.10003 2.05312 2.05633 2.05681 3.38001 3.44130 3.35535 3.15792 3.12943 4.96155 2.28673 2.13778 1.85857 1.79184 2.27366 2.21634 1.95989 2.22696 2.09616 1.81723 1.99722 2.22201 2.06309 1.93724 1.93871 2.00093 1.87916 1.90101 1.89705 1.92859 1.92675 1.93010 1.91305 1.86200 2.01176 1.89404 1.88744 1.89262 2.09004 2.17557 0.78188 2.01341 1.94965 1.90437 -3.13147 -0.04363 -0.00552 3.08232 3.12931 0.00787 0.00171 -3.11973 0.00810 3.10390 -3.08215 0.01365 -2.18618 1.84902 0.88974 -1.35825 0.00312 3.12626 -3.13015 -1.03839 1.06571 0.03300 2.12476 -2.05433 -0.00714 -3.10741 0.78709 -1.26036 2.92080 3.00128 0.95383 -1.14819 -0.37998 2.86418 -1.97977 -2.59342 0.65074 2.08997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001697 0.000513 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.117687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 2 3 4 6 7 5 9 6 8 13 14 10 11 12 18 19 20 15 16 17 1.0765 1.3726 1.355 1.3604 1.6127 1.3014 1.4628 1.305 1.0142 1.6442 1.6406 1.0865 1.0882 1.0884 1.7886 1.821 1.7756 1.6711 1.656 2.6256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 18 18 19 7 7 7 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 18 19 20 19 20 20 15 16 17 16 17 17 131.0189 122.486 106.4889 102.664 130.276 126.9826 112.2934 127.5964 120.1005 104.1191 114.4327 127.3149 118.2035 110.9952 111.0756 114.648 107.6671 108.9201 108.693 110.5 110.3942 110.5875 109.6063 106.6867 115.2655 108.5211 108.1422 108.4402 119.7503 124.6533 44.7977 115.3582 111.6786 109.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D32 D33 D34 D35 D36 D37 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 3 3 3 14 14 14 3 3 3 13 13 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 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 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 18 19 20 18 19 20 15 16 17 15 16 -179.4096 -2.4939 -0.3157 176.6 179.2876 0.4344 0.098 -178.7552 0.4625 177.8506 -176.5919 0.7962 -125.2242 105.9748 51.0078 -77.7932 0.1779 179.1276 -179.3845 -59.536 61.021 1.842 121.6905 -117.7525 -0.4077 -178.0506 45.0975 -72.2126 167.3479 171.9585 54.6484 -65.7911 -21.8127 164.0644 -113.4316 -148.6324 37.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 17 No pseudopotential on this center. 18 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 20 17 No pseudopotential on this center. 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 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12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 17 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 18 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 19 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 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|16 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|17 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|18 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|19 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|20 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 1.10440 0.88457 0.19649 0.24633 0.19786 0.76217 0.47312 0.54012 0.47566 0.47130 0.22004 0.18278 0.21487 0.10147 0.09506 -0.18642 0.07193 0.01305 0.01305 0.01547 0.01613 0.01483 0.26542 0.46441 -0.01099 -0.06354 0.00827 0.00966 0.00854 1.10453 0.88459 0.19569 0.23855 0.19333 0.76594 0.47129 0.53876 0.46618 0.47336 0.21734 0.19229 0.23114 0.63420 -0.02572 -0.61289 0.04632 0.01469 0.01357 0.01451 0.01648 0.01526 1.09541 0.89595 0.26691 0.25480 0.26547 0.87437 0.61178 0.59160 0.60920 0.60900 0.39991 0.28162 0.39272 -0.26968 -0.07482 -0.04805 -0.06834 0.01082 0.00560 0.01329 0.01266 0.01303 1.09592 0.89536 0.26411 0.20617 0.26441 0.93709 0.59901 0.50000 0.59930 0.82675 0.32427 0.10026 0.31986 -0.16497 0.06692 0.09242 0.03675 0.00849 0.00795 0.01851 0.00802 0.01825 1.09534 0.89585 0.26788 0.26138 0.26752 0.86675 0.61480 0.60274 0.61483 0.61968 0.38240 0.30189 0.38535 -0.29179 0.09925 0.30497 -0.05188 0.00996 0.00534 0.01033 0.01135 0.00978 1.13222 0.85517 0.15132 0.15314 0.15723 0.62136 0.38125 0.37961 0.38502 0.06169 0.16742 0.17072 0.09113 -0.17640 0.20411 0.22412 0.24234 0.02390 0.04091 0.04174 0.01833 0.03639 0.25894 0.37504 -0.11977 0.00960 0.00797 0.02281 0.00872 1.10436 0.88488 0.23025 0.17731 0.23097 0.74302 0.54883 0.44843 0.55002 0.51188 0.32340 0.13914 0.32105 0.10225 0.00982 -0.01442 0.00566 0.00721 0.01013 0.01274 0.01172 0.01327 0.26809 0.46518 0.00833 0.00088 0.00971 0.00303 0.00956 0.26888 0.46911 0.01303 -0.00820 0.00646 0.00598 0.00985 0.26864 0.46647 0.01003 -0.00796 0.00965 0.00609 0.00653 1.10535 0.88478 0.17119 0.17966 0.18473 0.77692 0.46392 0.47548 0.48479 0.71456 0.33661 0.35398 0.35159 -1.35195 0.11431 0.08485 -0.08003 0.01855 0.02163 0.02099 0.01674 0.02607 1.10565 0.88420 0.16783 0.15805 0.19906 0.85309 0.44175 0.41611 0.48714 0.64700 0.25204 0.26080 0.38638 0.21925 0.07580 0.02942 0.18171 0.01498 0.01779 0.01744 0.02373 0.02083 0.77762 1.18726 0.89604 1.08672 1.02492 1.03684 -0.35246 -0.01889 -0.04863 -0.02933 1.54849 1.54240 1.54162 0.41660 0.42805 0.42954 0.31965 0.37954 0.38711 0.80791 1.01627 1.04494 0.15239 0.36923 0.39552 0.00471 0.00936 0.00307 0.00947 0.01030 0.77763 1.18725 0.89619 1.08646 1.02791 1.03887 -0.29140 -0.06198 -0.02916 -0.01351 1.54143 1.54783 1.54333 0.42978 0.41788 0.42626 0.39060 0.32595 0.37133 1.03959 0.83218 0.97929 0.36488 0.17968 0.33769 0.00466 0.00443 0.01297 0.00835 0.00839 0.77755 1.18738 0.89509 1.08780 0.99187 1.09154 -0.00698 -0.05178 -0.06117 -0.08623 1.54414 1.54379 1.54349 0.42482 0.42543 0.42608 0.36148 0.36555 0.36818 0.95791 0.96739 0.98638 0.41189 0.43808 0.44360 0.00180 0.00393 0.00368 0.00193 0.00466 0.77759 1.18731 0.89563 1.08723 1.00774 1.05919 0.07559 -0.02281 -0.01469 0.04181 1.54159 1.54317 1.54724 0.42959 0.42657 0.41897 0.38724 0.37176 0.32929 1.04561 0.98894 0.86587 0.45851 0.40229 0.26581 0.00632 0.00613 0.00950 0.00175 0.00307 0.77759 1.18731 0.89568 1.08718 1.00331 1.06483 0.36386 -0.00386 0.03790 -0.05831 1.54525 1.54532 1.54144 0.42269 0.42261 0.42992 0.35011 0.34822 0.38838 0.92466 0.93051 1.05371 0.34217 0.35518 0.47372 0.00296 0.00334 0.00462 0.00353 0.01012 0.77759 1.18731 0.89564 1.08717 1.00826 1.05758 -0.11109 -0.00815 -0.00945 -0.05871 1.54704 1.54272 1.54217 0.41926 0.42745 0.42839 0.33258 0.37565 0.38233 0.86289 1.01030 1.01786 0.26781 0.41182 0.42035 0.00309 0.00768 0.00349 0.00454 0.00898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C C Cl Cl Cl Cl Cl Cl -0.124276 0.318237 -0.089427 0.256768 -0.024841 -0.283717 -0.362722 0.436693 -0.371923 0.235210 0.234883 0.240555 0.645269 -0.860041 0.623740 0.615207 -0.049278 -0.143814 -0.453958 0.157436 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.455942 -0.453347 -0.444685 -0.440676 -0.435229 -0.161960 -0.063157 -0.029811 -0.021889 -0.004016 2.253690 2.502231 2.428976 2.410310 2.419323 1.994926 2.112056 1.880007 2.186921 1.645691 3.136359383652D+03 9.8398 3.4300 7.8794 13.0641 -105.9231 -88.9858 -92.8391 3.2307 21.4096 -14.0879 -10.0071 6.9302 3.0769 3.2307 21.4096 -14.0879 -1408.2247 260.2668 -433.2624 -390.3285 58.7786 -120.5413 -383.9082 9.7115 -147.9191 -55.6605 -12864.8442 -2166.3384 -3149.4416 1144.6194 -1961.3989 1314.7743 502.2415 -1800.8666 368.3544 -2292.1268 -2419.3427 -851.4103 -36.9891 -546.6351 180.1886 0 -3143.6300488 5.908E-9 1.152E-5 -7.440048,5.1524424,2.2876055,2.4019746,15.9175058,-10.4739753 C01 [X(C5H5B1Cl6N3)] -3.3261323 2.3587322 0.2389941 0.000001896 0.000003823 -0.000002707 -0.000000778 0.000002939 -0.000007276 0.000000644 -0.000009494 -0.000006663 -0.000014419 -0.000001331 0.000015913 0.000003072 -0.000014560 -0.000003122 -0.000011073 0.000011915 0.000008740 -0.000009010 -0.000001199 0.000015919 -0.000004778 -0.000009525 0.000014183 -0.000013358 -0.000004084 0.000007928 -0.000019575 -0.000004063 0.000014710 0.000000215 -0.000001867 0.000009242 -0.000018145 -0.000003488 -0.000006733 -0.000002818 0.000015060 -0.000015447 0.000028573 0.000021799 -0.000009772 0.000015468 -0.000006462 0.000008577 0.000031062 0.000011483 -0.000000090 0.000017821 -0.000006822 -0.000015242 -0.000008500 -0.000003504 -0.000018076 -0.000009690 0.000000757 0.000000150 0.000013391 -0.000001376 -0.000010235 325.60260000000005 AuxInfo=1/0/N:9,1,3,14,13,7,15,16,18,19,20,17,6,5,4/E:(7,8)(9,10,11)/CRV:2.3,3.3,4.3,6.4,14.2/rA:20nC3HC3NN2NB4HCHHHCC3ClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;s14;s14;s7;s13;s13;s13;/rC:3.0108,1.8349,1.0034;3.5316,2.6009,1.5519;3.1216,.4673,1.0404;2.0701,2.1195,.0707;1.5797,1.0467,-.4792;2.2111,.0691,.1113;4.1174,-.4755,1.889;2.0088,-.8798,-.1841;1.609,3.44,-.3577;.8414,3.2923,-1.1123;1.2015,3.9676,.5023;2.4528,3.9851,-.7766;4.9475,-1.4952,.9016;3.3248,-1.2118,3.1223;1.8994,-.5579,3.6996;3.8991,-2.5165,3.9651;5.2187,.5977,2.9414;5.5601,-.592,-.5155;3.7571,-2.7449,.3207;6.3179,-2.3336,1.6576; Gaussian 16 GINC-IRENE3487 ZOUBRITL MeQHBC2Cl6-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 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:9,1,3,14,13,7,15,16,18,19,20,17,6,5,4/E:(7,8)(9,10,11)/CRV:2.3,3.3,4.3,6.4,14.2/rA:20nC3HC3NN2NB4HCHHHCC3ClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7;s14;s14;s7;s13;s13;s13;/rC:3.0108,1.8349,1.0034;3.5316,2.6009,1.5519;3.1216,.4673,1.0404;2.0701,2.1195,.0707;1.5797,1.0467,-.4792;2.2111,.0691,.1113;4.1174,-.4755,1.889;2.0088,-.8798,-.1841;1.609,3.44,-.3577;.8414,3.2923,-1.1123;1.2015,3.9676,.5023;2.4528,3.9851,-.7766;4.9475,-1.4952,.9016;3.3248,-1.2118,3.1223;1.8994,-.5579,3.6996;3.8991,-2.5165,3.9651;5.2187,.5977,2.9414;5.5601,-.592,-.5155;3.7571,-2.7449,.3207;6.3179,-2.3336,1.6576; MeQHBC2Cl6-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 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 2 3 4 6 7 5 9 6 8 13 14 10 11 12 18 19 20 15 16 17 1.0765 1.3726 1.355 1.3604 1.6127 1.3014 1.4628 1.305 1.0142 1.6442 1.6406 1.0865 1.0882 1.0884 1.7886 1.821 1.7756 1.6711 1.656 2.6256 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 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 A29 A30 A31 A32 A33 A34 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 18 18 19 7 7 7 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 9 9 6 5 8 8 13 14 14 10 11 12 11 12 12 18 19 20 19 20 20 15 16 17 16 17 17 131.0189 122.486 106.4889 102.664 130.276 126.9826 112.2934 127.5964 120.1005 104.1191 114.4327 127.3149 118.2035 110.9952 111.0756 114.648 107.6671 108.9201 108.693 110.5 110.3942 110.5875 109.6063 106.6867 115.2655 108.5211 108.1422 108.4402 119.7503 124.6533 44.7977 115.3582 111.6786 109.1395 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|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 D33 D34 D35 D36 D37 D38 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 3 3 3 14 14 14 3 3 3 13 13 13 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 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 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 18 19 20 18 19 20 15 16 17 15 16 17 -179.4096 -2.4939 -0.3157 176.6 179.2876 0.4344 0.098 -178.7552 0.4625 177.8506 -176.5919 0.7962 -125.2242 105.9748 51.0078 -77.7932 0.1779 179.1276 -179.3845 -59.536 61.021 1.842 121.6905 -117.7525 -0.4077 -178.0506 45.0975 -72.2126 167.3479 171.9585 54.6484 -65.7911 -21.8127 164.0644 -113.4316 -148.6324 37.2447 119.7487 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|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. 0.00158 0.00234 0.00708 0.01101 0.01304 0.01518 0.01696 0.02216 0.02670 0.05514 0.05672 0.05987 0.06012 0.06169 0.06722 0.08296 0.08993 0.10794 0.10948 0.11592 0.12262 0.13709 0.14104 0.16109 0.16482 0.18377 0.18643 0.19109 0.19451 0.20152 0.20393 0.22339 0.23752 0.24550 0.25559 0.26780 0.27475 0.27764 0.30811 0.34153 0.35195 0.35467 0.35783 0.36055 0.38230 0.38373 0.40023 0.41003 0.42365 0.46224 0.49838 0.51190 0.60893 1.55039 Angle between quadratic step and forces= 65.85 degrees. 1 2 3 0.00210116 0.00000406 0.00000000 0.00000375 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A29 A30 A31 A32 A33 A34 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 D33 D34 D35 D36 D37 D38 2.03431 2.59381 2.56052 2.57071 3.04750 2.45938 2.76428 2.46616 1.91652 3.10716 3.10020 2.05313 2.05634 2.05680 3.38003 3.44123 3.35533 3.15795 3.12942 4.96163 2.28671 2.13778 1.85858 1.79182 2.27375 2.21626 1.95989 2.22698 2.09615 1.81722 1.99723 2.22206 2.06304 1.93723 1.93864 2.00099 1.87915 1.90101 1.89705 1.92859 1.92674 1.93012 1.91299 1.86204 2.01176 1.89405 1.88744 1.89264 2.09004 2.17561 0.78187 2.01338 1.94916 1.90484 -3.13129 -0.04353 -0.00551 3.08225 3.12916 0.00758 0.00171 -3.11987 0.00807 3.10408 -3.08211 0.01390 -2.18557 1.84961 0.89025 -1.35775 0.00310 3.12637 -3.13085 -1.03910 1.06502 0.03215 2.12390 -2.05517 -0.00712 -3.10757 0.78710 -1.26035 2.92077 3.00124 0.95379 -1.14827 -0.38070 2.86346 -1.97976 -2.59412 0.65004 2.09001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00009 0.00001 -0.00000 -0.00002 -0.00000 -0.00009 0.00014 0.00001 -0.00004 0.00003 0.00113 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00004 -0.00011 0.00008 -0.00054 0.00004 -0.00011 0.00010 0.00005 -0.00008 -0.00000 0.00021 -0.00022 0.00001 0.00000 0.00002 -0.00004 0.00027 -0.00031 -0.00034 0.00006 0.00299 -0.00242 0.00001 0.00006 0.00009 0.00014 -0.00005 0.00022 -0.00012 0.00015 -0.00003 0.00022 -0.00009 0.00016 -0.00025 0.00049 -0.00019 0.00056 0.00009 -0.00016 0.00345 0.00347 0.00346 0.00373 0.00376 0.00375 -0.00003 -0.00026 -0.00033 -0.00032 -0.00012 -0.00075 -0.00075 -0.00055 0.00393 0.00375 -0.00016 0.00446 0.00427 0.00036 -0.00000 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00009 0.00001 -0.00000 -0.00002 -0.00000 -0.00009 0.00014 0.00001 -0.00004 0.00003 0.00113 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00004 -0.00011 0.00008 -0.00054 0.00004 -0.00011 0.00010 0.00005 -0.00008 -0.00000 0.00021 -0.00022 0.00001 0.00000 0.00002 -0.00004 0.00027 -0.00031 -0.00034 0.00006 0.00299 -0.00241 0.00001 0.00006 0.00009 0.00014 -0.00005 0.00022 -0.00012 0.00015 -0.00003 0.00022 -0.00009 0.00016 -0.00025 0.00049 -0.00019 0.00056 0.00009 -0.00016 0.00345 0.00347 0.00346 0.00373 0.00376 0.00375 -0.00003 -0.00026 -0.00033 -0.00032 -0.00012 -0.00075 -0.00075 -0.00055 0.00393 0.00375 -0.00016 0.00446 0.00427 0.00036 2.03430 2.59384 2.56054 2.57071 3.04754 2.45940 2.76429 2.46613 1.91653 3.10725 3.10021 2.05313 2.05632 2.05680 3.37994 3.44137 3.35534 3.15791 3.12945 4.96277 2.28675 2.13775 1.85858 1.79181 2.27374 2.21629 1.95989 2.22698 2.09614 1.81721 1.99726 2.22200 2.06308 1.93712 1.93872 2.00045 1.87918 1.90091 1.89715 1.92864 1.92667 1.93011 1.91320 1.86182 2.01177 1.89405 1.88746 1.89260 2.09031 2.17530 0.78153 2.01344 1.95215 1.90243 -3.13128 -0.04346 -0.00542 3.08239 3.12911 0.00781 0.00159 -3.11971 0.00804 3.10429 -3.08220 0.01406 -2.18583 1.85010 0.89007 -1.35719 0.00320 3.12621 -3.12740 -1.03563 1.06848 0.03588 2.12766 -2.05142 -0.00715 -3.10783 0.78677 -1.26067 2.92065 3.00049 0.95305 -1.14882 -0.37677 2.86721 -1.97992 -2.58967 0.65431 2.09037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.008867 0.002101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537542e-07 0.000000 1.076509 0.000000 1.372584 2.232124 0.000000 1.354971 2.135807 2.185332 0.000000 2.206270 3.217298 2.241055 1.301450 0.000000 2.133842 3.198288 1.360363 2.055605 1.305033 0.000000 2.710470 3.149831 1.612670 3.772492 3.790211 2.662850 0.000000 3.127837 4.177035 2.133501 3.010687 1.995669 1.014179 2.984445 0.000000 2.528675 2.836736 3.616545 1.462796 2.396472 3.456137 5.164378 4.341650 0.000000 3.362600 3.848812 4.220689 2.069984 2.447152 3.709757 5.825530 4.430679 1.086468 0.000000 2.841362 2.898070 4.028455 2.087137 3.104477 4.045994 5.492422 4.961819 1.088168 1.786783 0.000000 2.846682 2.915810 4.015474 2.084457 3.079731 4.022643 5.456541 4.920893 1.088414 1.785840 1.789329 0.000000 3.853583 4.382430 2.684084 4.694203 4.439594 3.249515 1.644236 3.192639 6.089897 6.620884 6.635777 6.250893 0.000000 3.724266 4.128629 2.682329 4.688668 4.595338 3.456452 1.640555 3.574058 6.057465 6.662272 6.180476 6.555119 2.764931 0.000000 3.772258 4.153877 3.101014 4.512896 4.487733 3.656006 2.864417 3.898544 5.703401 6.252823 5.584746 6.401687 4.242424 1.671116 0.000000 5.338034 5.669773 4.249853 6.324830 6.150449 4.938253 2.919484 4.844305 7.707799 8.298889 7.830120 8.175963 3.395140 1.656016 2.811661 0.000000 3.187596 2.964774 2.833486 4.524382 5.014405 4.163411 1.863340 4.717415 5.656176 6.546304 5.783003 5.740077 2.934958 2.625584 3.595542 3.533729 0.000000 3.833512 4.310939 3.080465 4.458283 4.304712 3.470700 2.806496 3.578267 5.647403 6.140924 6.389340 5.538423 1.788635 4.314434 5.582946 5.151517 3.671757 0.000000 4.690103 5.490386 3.352550 5.154672 4.444928 3.217552 2.781929 2.605741 6.582303 6.855862 7.184790 6.942490 1.821022 3.222760 4.432973 3.654284 4.491813 2.929953 0.000000 5.361052 5.667837 4.294477 6.355495 6.200292 5.003020 2.889334 4.906490 7.718123 8.325624 8.198628 7.796856 1.775563 3.516103 5.181395 3.347981 3.383578 2.886104 2.917919 0.000000 0.4172484 0.2855615 0.2287888 1 -3143.63004881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.27D-14 1.59D-09 XBig12= 8.74D+01 2.80D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.27D-14 1.59D-09 XBig12= 1.13D+01 3.14D-01. 60 vectors produced by pass 2 Test12= 4.27D-14 1.59D-09 XBig12= 4.09D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 4.27D-14 1.59D-09 XBig12= 1.01D-02 1.45D-02. 60 vectors produced by pass 4 Test12= 4.27D-14 1.59D-09 XBig12= 1.81D-04 2.24D-03. 60 vectors produced by pass 5 Test12= 4.27D-14 1.59D-09 XBig12= 2.22D-06 2.38D-04. 60 vectors produced by pass 6 Test12= 4.27D-14 1.59D-09 XBig12= 2.19D-08 1.59D-05. 49 vectors produced by pass 7 Test12= 4.27D-14 1.59D-09 XBig12= 1.88D-10 1.39D-06. 5 vectors produced by pass 8 Test12= 4.27D-14 1.59D-09 XBig12= 1.50D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 4.27D-14 1.59D-09 XBig12= 1.19D-14 1.57D-08. 1 vectors produced by pass 10 Test12= 4.27D-14 1.59D-09 XBig12= 9.99D-17 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 184.25 Bohr**3. 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 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 17 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 18 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 19 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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 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|16 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|17 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|18 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|19 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|20 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 1.10440 0.88457 0.19649 0.24633 0.19786 0.76217 0.47312 0.54012 0.47566 0.47130 0.22004 0.18278 0.21487 0.10147 0.09506 -0.18642 0.07193 0.01305 0.01305 0.01547 0.01613 0.01483 0.26542 0.46441 -0.01099 -0.06354 0.00827 0.00966 0.00854 1.10453 0.88459 0.19569 0.23855 0.19333 0.76594 0.47129 0.53876 0.46618 0.47336 0.21734 0.19229 0.23114 0.63420 -0.02572 -0.61289 0.04632 0.01469 0.01357 0.01451 0.01648 0.01526 1.09541 0.89595 0.26691 0.25480 0.26547 0.87437 0.61178 0.59160 0.60920 0.60900 0.39991 0.28162 0.39272 -0.26968 -0.07482 -0.04805 -0.06834 0.01082 0.00560 0.01329 0.01266 0.01303 1.09592 0.89536 0.26411 0.20617 0.26441 0.93709 0.59901 0.50000 0.59930 0.82675 0.32427 0.10026 0.31986 -0.16497 0.06692 0.09242 0.03675 0.00849 0.00795 0.01851 0.00802 0.01825 1.09534 0.89585 0.26788 0.26138 0.26752 0.86675 0.61480 0.60274 0.61483 0.61968 0.38240 0.30189 0.38535 -0.29179 0.09925 0.30497 -0.05188 0.00996 0.00534 0.01033 0.01135 0.00978 1.13222 0.85517 0.15132 0.15314 0.15723 0.62136 0.38125 0.37961 0.38502 0.06169 0.16742 0.17072 0.09113 -0.17640 0.20411 0.22412 0.24234 0.02390 0.04091 0.04174 0.01833 0.03639 0.25894 0.37504 -0.11977 0.00960 0.00797 0.02281 0.00872 1.10436 0.88488 0.23025 0.17731 0.23097 0.74302 0.54883 0.44843 0.55002 0.51188 0.32340 0.13914 0.32105 0.10225 0.00982 -0.01442 0.00566 0.00721 0.01013 0.01274 0.01172 0.01327 0.26809 0.46518 0.00833 0.00088 0.00971 0.00303 0.00956 0.26888 0.46911 0.01303 -0.00820 0.00646 0.00598 0.00985 0.26864 0.46647 0.01003 -0.00796 0.00965 0.00609 0.00653 1.10535 0.88478 0.17119 0.17966 0.18473 0.77692 0.46392 0.47548 0.48479 0.71456 0.33661 0.35398 0.35159 -1.35195 0.11431 0.08485 -0.08003 0.01855 0.02163 0.02099 0.01674 0.02607 1.10565 0.88420 0.16783 0.15805 0.19906 0.85309 0.44175 0.41611 0.48714 0.64700 0.25204 0.26080 0.38638 0.21925 0.07580 0.02942 0.18171 0.01498 0.01779 0.01744 0.02373 0.02083 0.77762 1.18726 0.89604 1.08672 1.02492 1.03684 -0.35246 -0.01889 -0.04863 -0.02933 1.54849 1.54240 1.54162 0.41660 0.42805 0.42954 0.31965 0.37954 0.38711 0.80791 1.01627 1.04494 0.15239 0.36923 0.39552 0.00471 0.00936 0.00307 0.00947 0.01030 0.77763 1.18725 0.89619 1.08646 1.02791 1.03887 -0.29140 -0.06198 -0.02916 -0.01351 1.54143 1.54783 1.54333 0.42978 0.41788 0.42626 0.39060 0.32595 0.37133 1.03959 0.83218 0.97929 0.36488 0.17968 0.33769 0.00466 0.00443 0.01297 0.00835 0.00839 0.77755 1.18738 0.89509 1.08780 0.99187 1.09154 -0.00698 -0.05178 -0.06117 -0.08623 1.54414 1.54379 1.54349 0.42482 0.42543 0.42608 0.36148 0.36555 0.36818 0.95791 0.96739 0.98638 0.41189 0.43808 0.44360 0.00180 0.00393 0.00368 0.00193 0.00466 0.77759 1.18731 0.89563 1.08723 1.00774 1.05919 0.07559 -0.02281 -0.01469 0.04181 1.54159 1.54317 1.54724 0.42959 0.42657 0.41897 0.38724 0.37176 0.32929 1.04561 0.98894 0.86587 0.45851 0.40229 0.26581 0.00632 0.00613 0.00950 0.00175 0.00307 0.77759 1.18731 0.89568 1.08718 1.00331 1.06483 0.36386 -0.00386 0.03790 -0.05831 1.54525 1.54532 1.54144 0.42269 0.42261 0.42992 0.35011 0.34822 0.38838 0.92466 0.93051 1.05371 0.34217 0.35518 0.47372 0.00296 0.00334 0.00462 0.00353 0.01012 0.77759 1.18731 0.89564 1.08717 1.00826 1.05758 -0.11109 -0.00815 -0.00945 -0.05871 1.54704 1.54272 1.54217 0.41926 0.42745 0.42839 0.33258 0.37565 0.38233 0.86289 1.01030 1.01786 0.26781 0.41182 0.42035 0.00309 0.00768 0.00349 0.00454 0.00898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C C Cl Cl Cl Cl Cl Cl -0.124276 0.318237 -0.089427 0.256768 -0.024841 -0.283717 -0.362722 0.436693 -0.371923 0.235210 0.234883 0.240555 0.645270 -0.860041 0.623740 0.615207 -0.049278 -0.143814 -0.453958 0.157436 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 16 17 18 19 20 C C N N N B C C C Cl Cl Cl Cl Cl Cl 0.193961 -0.089427 0.256768 -0.024841 0.152976 -0.362722 0.338725 0.645270 -0.860041 0.623740 0.615207 -0.049278 -0.143814 -0.453958 0.157436 1.00000 184.478 -13.436 200.045 11.964 -18.590 168.236 191.891 -2.192 202.309 17.301 -9.937 168.508 -22.8154 -4.0146 0.0028 0.0030 0.0035 21.1055 30.2510 50.1224 65.7906 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 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|A|A|A|A|A|A|A|A|A 24.2819 45.6588 65.5237 95.1952 104.1407 108.2786 118.8223 155.4820 161.3017 179.7683 205.4342 211.0165 215.2896 233.6902 288.8476 294.2900 320.6682 343.2113 402.4642 415.2141 434.0526 531.7006 640.9512 685.4027 697.4835 714.4801 728.6698 756.5288 776.5768 798.7180 837.4382 864.6570 974.3423 1025.8805 1083.9971 1097.5227 1098.2992 1106.2784 1166.2741 1205.4686 1265.4888 1344.3301 1425.3796 1447.6494 1469.5903 1492.7853 1502.5694 1521.2206 1639.2851 3096.8506 3193.2092 3213.4560 3306.6202 3604.1742 23.9718 6.0043 21.5627 7.0106 8.7033 21.6977 16.8227 6.6799 1.1422 19.9057 15.7562 19.0246 4.2506 11.6152 13.9318 24.9003 11.9545 7.6782 17.5555 17.6360 3.6633 12.9843 7.0239 6.4333 4.3153 8.0720 9.0443 1.2379 7.1453 7.9286 7.6810 1.6409 12.2705 10.9174 6.7446 11.2830 2.0224 2.3637 1.3303 1.6596 1.9890 8.8656 3.4179 2.5723 1.5148 1.0375 2.3109 1.3363 3.8764 1.0318 1.1084 1.1076 1.1040 1.0857 0.0083 0.0074 0.0545 0.0374 0.0556 0.1499 0.1399 0.0951 0.0175 0.3790 0.3918 0.4991 0.1161 0.3737 0.6848 1.2706 0.7243 0.5329 1.6754 1.7914 0.4066 2.1627 1.7001 1.7806 1.2369 2.4278 2.8294 0.4174 2.5389 2.9801 3.1738 0.7228 6.8633 6.7696 4.6694 8.0076 1.4373 1.7044 1.0661 1.4209 1.8768 9.4400 4.0913 3.1761 1.9275 1.3622 3.0739 1.8220 6.1374 5.8304 6.6592 6.7390 7.1117 8.3091 0.2683 2.3147 0.4383 1.5315 1.2274 3.4272 8.7678 4.8869 0.5598 2.7828 5.8846 1.6390 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