Gaussian 16 GINC-IRENE3794 ZOUBRITL Me_Cl-H+DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 191.8093 1 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7093,1.1682,.9729;.6735,1.0958,.8816;1.4488,2.1599,.3925;.7351,3.3082,.0341;-.6404,3.4211,.141;-1.3684,2.3333,.6049;-1.2719,.3199,1.3433;1.1705,.1829,1.1884;-1.1576,4.3346,-.1278;-2.4459,2.406,.6861;1.4965,4.5003,-.4136;3.0091,1.928,.2394;1.0314,5.0621,-1.7187;.0563,5.5232,-1.584;1.7527,5.8104,-2.044;.9693,4.2507,-2.4404;1.5738,5.5465,.6537;2.2201,6.3509,.3066;.5714,5.9237,.8442;1.9772,5.0893,1.5548;2.4493,4.1698,-.575;4.0186,2.7039,-1.1302;3.8738,.7643,1.4205; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Cl-H+.log NProcShared=64 Mem=60GB Chk=Me_Cl-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Cl-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.495 1.4966 1.0214 1.87 1.87 1.087 1.089 1.0878 1.0887 1.0879 1.088 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 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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.3711 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.6061 113.9391 111.9035 105.4504 112.0801 105.8951 106.8969 122.789 119.0311 118.1079 109.2879 108.2433 108.4609 109.8567 110.3246 110.6179 108.6499 108.6384 108.4225 110.2887 110.7641 110.0172 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4866 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5822 145.7711 -31.0833 -31.2008 151.9449 -1.2484 178.7417 -177.6692 2.3209 128.2732 -103.2803 12.5774 -55.1128 73.3337 -170.8086 1.1062 -179.5342 -178.8841 0.4754 70.2925 -170.086 -50.0247 -58.064 61.5575 -178.3812 -174.2725 -54.651 65.4103 174.6238 -65.3723 54.1729 -55.9525 64.0514 -176.4035 59.649 179.653 -60.8019 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|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 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00428 0.00508 0.00879 0.01763 0.01932 0.01961 0.02067 0.02233 0.02240 0.02252 0.02298 0.03162 0.04155 0.05075 0.05726 0.05932 0.06131 0.06175 0.06274 0.07154 0.14509 0.15572 0.15743 0.15996 0.16003 0.16083 0.16153 0.16223 0.16416 0.16854 0.17638 0.18904 0.20178 0.21822 0.22183 0.23104 0.24392 0.24836 0.25750 0.27912 0.31063 0.33216 0.33649 0.34637 0.34959 0.34971 0.35085 0.35119 0.35292 0.35587 0.35612 0.35639 0.36020 0.36399 0.41803 0.43807 0.44348 0.45764 0.46736 0.47658 0.48494 0.79798 -3.78771478e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 A37 A38 A39 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62424 2.62308 2.04798 2.66246 2.04772 2.66435 2.95680 2.61726 2.80244 2.62987 2.04932 2.04857 2.83185 2.83160 1.94058 3.35949 3.29615 2.05652 2.05829 2.05726 2.05861 2.05764 2.05796 2.09063 2.09067 2.10187 2.13825 2.06945 2.07546 2.01761 2.03362 2.23179 2.14072 2.11003 2.03173 2.08928 2.11116 2.08274 2.08965 2.10635 2.08718 1.97396 1.95583 1.86395 1.96170 1.83586 1.86178 2.14571 2.11877 2.01857 1.91185 1.88825 1.89026 1.91829 1.92689 1.92762 1.89400 1.89957 1.89097 1.92409 1.93068 1.92370 -0.01744 3.13228 3.13161 -0.00184 0.00505 -3.13143 3.13913 0.00264 0.01028 -3.11352 -3.13948 0.01991 0.00915 3.10874 3.13057 -0.05302 2.79985 -0.32271 -0.32142 2.83921 -0.02117 3.11586 -3.12253 0.01451 2.13376 -1.91013 0.12262 -1.04731 1.19199 -3.05845 0.01365 -3.13299 -3.12346 0.01308 1.18211 -3.01016 -0.92043 -1.05415 1.03676 3.12649 -3.07321 -0.98230 1.10743 3.04621 -1.14282 0.94911 -0.99121 1.10295 -3.08831 1.01216 3.10632 -1.08495 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00010 0.00001 0.00005 -0.00000 -0.00004 0.00001 -0.00003 0.00004 -0.00015 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00008 0.00003 -0.00005 0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00004 -0.00011 0.00007 -0.00016 -0.00001 0.00017 -0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00003 0.00005 0.00010 -0.00003 0.00002 -0.00009 -0.00004 0.00005 0.00016 0.00000 0.00011 -0.00005 -0.00027 -0.00017 -0.00039 -0.00016 -0.00010 -0.00004 0.00001 0.00002 0.00005 0.00023 0.00026 0.00033 0.00035 0.00043 0.00013 0.00014 0.00022 0.00002 -0.00002 -0.00000 -0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00011 0.00017 0.00012 0.00011 0.00017 0.00012 0.00005 0.00010 0.00006 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00006 -0.00001 -0.00004 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00021 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00009 -0.00005 -0.00000 0.00004 -0.00004 0.00004 -0.00009 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00008 -0.00007 0.00015 0.00007 -0.00022 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00005 0.00001 0.00000 0.00004 0.00010 0.00009 0.00001 0.00000 -0.00006 -0.00010 0.00003 -0.00000 -0.00002 0.00006 -0.00001 0.00007 -0.00010 0.00005 -0.00019 -0.00005 -0.00011 -0.00009 -0.00002 -0.00000 0.00014 0.00010 -0.00000 -0.00005 -0.00010 -0.00009 -0.00019 0.00004 0.00005 -0.00006 -0.00006 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00006 0.00008 0.00009 0.00009 0.00010 0.00012 0.00014 0.00016 0.00017 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00000 -0.00004 0.00001 -0.00001 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00004 -0.00003 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00000 0.00004 -0.00008 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00006 0.00004 -0.00000 -0.00001 0.00009 0.00013 0.00006 0.00010 -0.00009 -0.00007 -0.00006 -0.00004 0.00003 0.00022 -0.00001 0.00018 -0.00016 -0.00023 -0.00036 -0.00044 -0.00027 -0.00020 -0.00006 0.00001 0.00016 0.00014 0.00023 0.00021 0.00023 0.00026 0.00024 0.00017 0.00020 0.00017 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00003 -0.00007 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00018 0.00025 0.00021 0.00020 0.00027 0.00024 0.00019 0.00026 0.00023 2.62426 2.62308 2.04798 2.66244 2.04772 2.66434 2.95682 2.61724 2.80241 2.62987 2.04933 2.04857 2.83181 2.83161 1.94057 3.35955 3.29621 2.05652 2.05829 2.05726 2.05861 2.05765 2.05796 2.09064 2.09066 2.10186 2.13825 2.06947 2.07544 2.01760 2.03369 2.23174 2.14075 2.11000 2.03172 2.08926 2.11113 2.08278 2.08963 2.10637 2.08717 1.97400 1.95575 1.86397 1.96175 1.83583 1.86179 2.14569 2.11883 2.01852 1.91187 1.88825 1.89023 1.91830 1.92690 1.92761 1.89401 1.89959 1.89091 1.92413 1.93068 1.92369 -0.01736 3.13241 3.13167 -0.00175 0.00496 -3.13151 3.13907 0.00260 0.01031 -3.11331 -3.13949 0.02008 0.00899 3.10852 3.13021 -0.05345 2.79958 -0.32291 -0.32148 2.83923 -0.02101 3.11600 -3.12230 0.01472 2.13399 -1.90986 0.12285 -1.04715 1.19219 -3.05828 0.01362 -3.13304 -3.12347 0.01305 1.18206 -3.01020 -0.92050 -1.05416 1.03677 3.12647 -3.07324 -0.98231 1.10739 3.04638 -1.14257 0.94932 -0.99101 1.10322 -3.08808 1.01235 3.10658 -1.08471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001288 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.777214e-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3887 1.3881 1.0837 1.4089 1.0836 1.4099 1.5647 1.385 1.483 1.3917 1.0845 1.0841 1.4985 1.4984 1.0269 1.7778 1.7442 1.0883 1.0892 1.0887 1.0894 1.0889 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.784 119.7865 120.4281 122.5127 118.5707 118.915 115.6008 116.518 127.872 122.654 120.8959 116.4093 119.7067 120.9603 119.3325 119.7279 120.6852 119.5863 113.0994 112.061 106.7967 112.3971 105.1872 106.6724 122.9399 121.3965 115.6553 109.5409 108.189 108.304 109.9101 110.4024 110.4444 108.5183 108.8372 108.3443 110.2421 110.6199 110.2201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.9995 179.4666 179.4283 -0.1056 0.2893 -179.4179 179.8587 0.1515 0.5887 -178.3918 -179.8789 1.1406 0.5241 178.1179 179.3685 -3.0377 160.4194 -18.4898 -18.4159 162.6749 -1.2131 178.5258 -178.9078 0.8311 122.2552 -109.4421 7.0255 -60.0067 68.296 -175.2364 0.7822 -179.5074 -178.961 0.7495 67.7299 -172.4696 -52.7369 -60.3983 59.4022 179.135 -176.0822 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pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 17 No pseudopotential on this center. 23 17 No pseudopotential on this center. 23 23 23 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 0 0 0 191.8093 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4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 23 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|23 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 1.99657 0.68442 0.75592 0.73959 0.56883 0.49155 0.19381 0.24601 0.38357 0.00286 0.00523 0.00427 0.01045 0.01172 1.99657 0.68769 0.76241 0.73358 0.54695 0.52221 0.21956 0.28408 0.36937 0.00336 0.00645 0.00358 0.01069 0.01174 1.99678 0.66965 0.76482 0.71726 0.59960 0.50192 0.11002 0.16738 0.39017 0.00366 0.00319 0.00605 0.00871 0.00903 1.99663 0.68237 0.74686 0.66025 0.62294 0.42950 0.16875 0.12771 0.37931 0.00414 0.00844 0.00752 0.01425 0.01703 1.99653 0.68027 0.74478 0.74167 0.59217 0.46900 0.15384 0.29080 0.39863 0.00342 0.00614 0.00359 0.01118 0.00937 1.99656 0.68839 0.76137 0.73811 0.55231 0.51131 0.29727 0.18396 0.36059 0.00380 0.00355 0.00596 0.01210 0.01000 0.52804 0.27732 0.00346 0.00557 0.00299 0.52697 0.28301 0.00328 0.00658 0.00263 0.52680 0.29049 0.00323 0.00631 0.00286 0.52814 0.27327 0.00783 0.00188 0.00230 1.99718 0.76612 0.86680 0.82570 0.82311 0.83927 0.46678 0.43761 0.42597 0.01156 0.00638 0.01160 0.00946 0.00789 1.99592 0.59239 0.62127 0.41889 0.33798 0.34780 0.18239 0.16030 0.15759 0.01384 0.01751 0.01344 0.02066 0.02082 1.99643 0.65985 0.74622 0.74603 0.59655 0.60943 0.35354 0.35175 0.16400 0.01052 0.00538 0.01032 0.00542 0.00729 0.52260 0.26588 0.00680 0.00286 0.00147 0.52249 0.26296 0.00380 0.00502 0.00221 0.52109 0.25690 0.00208 0.00488 0.00404 1.99644 0.66042 0.76481 0.65385 0.66883 0.60852 0.37798 0.23648 0.25169 0.00689 0.00443 0.01340 0.00678 0.00748 0.52243 0.26299 0.00386 0.00512 0.00205 0.52193 0.26598 0.00663 0.00245 0.00198 0.52163 0.26006 0.00281 0.00213 0.00607 0.48826 0.14623 0.01581 0.00548 0.00417 1.99965 1.99717 1.99130 1.99121 1.99122 1.39260 1.23583 1.22194 1.20864 0.55196 0.48505 0.47366 0.49175 0.00239 0.00584 0.00426 0.00235 0.00590 1.99966 1.99698 1.99182 1.99052 1.99141 1.39417 1.28156 1.15603 1.22165 0.54694 0.52449 0.39980 0.50391 0.00235 0.00296 0.00643 0.00395 0.00593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H Cl Cl -0.094803 -0.158266 0.051774 0.134293 -0.101403 -0.125279 0.182624 0.177536 0.170315 0.186571 -0.495441 0.099198 -0.262742 0.200388 0.203520 0.211010 -0.257993 0.203554 0.201018 0.207306 0.340059 -0.052706 -0.020535 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.478243 -0.475143 -0.461014 -0.418377 -0.415049 -0.081413 -0.022379 0.023044 0.066459 0.081924 2.341671 2.159103 2.487070 1.227790 1.198730 1.321539 1.372817 1.436246 1.326530 1.866002 1.307045854562D+03 3.9313 19.8029 -0.7304 20.2026 -67.7645 18.7419 -76.4274 22.3775 -3.2320 -8.8114 -25.9478 60.5585 -34.6107 22.3775 -3.2320 -8.8114 -410.0109 -137.9932 -49.9807 -12.7135 -161.5721 -11.1210 -129.8062 -195.4426 -55.3874 -11.8969 -3075.6857 -2177.4596 -449.4688 -907.6330 -17.3516 -285.2998 -104.5047 -11.9624 55.1704 -1042.9555 -573.1770 -764.6751 20.5659 -50.7509 -282.1500 0 -1311.2193373 5.636E-9 1.429E-5 -19.2915585,45.0237708,-25.7322123,16.637136,-2.4029063,-6.5510511 C01 [X(C8H11B1Cl2N1)] -1.7337241 2.6240128 -0.5523738 -0.000014772 0.000010254 -0.000006978 -0.000009790 0.000006158 -0.000015322 -0.000008655 -0.000019145 -0.000006590 -0.000009287 0.000004071 0.000007625 0.000000405 0.000003619 0.000006582 -0.000005564 0.000010732 0.000006730 -0.000014154 0.000007162 -0.000007251 -0.000016441 -0.000007123 -0.000025676 0.000008321 0.000019968 0.000011052 -0.000001865 0.000019444 0.000011272 0.000003669 -0.000002826 -0.000012556 -0.000038808 -0.000000949 -0.000018419 0.000003435 0.000006049 0.000017325 0.000002650 0.000017023 0.000018469 0.000007664 0.000008313 0.000012881 -0.000003491 0.000012296 0.000006907 0.000013110 -0.000003805 0.000011083 0.000023803 -0.000011464 0.000012773 0.000019955 -0.000003846 0.000023907 0.000021870 -0.000019882 0.000005683 0.000003836 -0.000005679 0.000000351 0.000006351 -0.000013365 -0.000032734 0.000007759 -0.000037004 -0.000027112 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.702,1.1734,.9846;.6762,1.0702,.8492;1.4724,2.1324,.3772;.7799,3.3191,.061;-.591,3.447,.2112;-1.3385,2.3656,.668;-1.2727,.3249,1.3434;1.1539,.1332,1.1102;-1.0927,4.3806,-.0181;-2.4125,2.4653,.7772;1.5074,4.5239,-.4063;3.0056,1.8503,.2433;1.046,5.0058,-1.7482;.0295,5.3862,-1.6685;1.7155,5.8014,-2.0724;1.0847,4.1692,-2.4437;1.5099,5.614,.6219;2.1376,6.4281,.2615;.4885,5.9619,.7678;1.9055,5.2074,1.5515;2.4864,4.2452,-.5425;4.0836,2.8305,-.7754;3.7605,.5173,1.0775; Gaussian 16 GINC-IRENE3794 ZOUBRITL Me_Cl-H+ DZ 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 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.702,1.1734,.9846;.6762,1.0702,.8492;1.4724,2.1324,.3772;.7799,3.3191,.061;-.591,3.447,.2112;-1.3385,2.3656,.668;-1.2727,.3249,1.3434;1.1539,.1332,1.1102;-1.0927,4.3806,-.0181;-2.4125,2.4653,.7772;1.5074,4.5239,-.4063;3.0056,1.8503,.2433;1.046,5.0058,-1.7482;.0295,5.3862,-1.6685;1.7155,5.8014,-2.0724;1.0847,4.1692,-2.4437;1.5099,5.614,.6219;2.1376,6.4281,.2615;.4885,5.9619,.7678;1.9055,5.2074,1.5515;2.4864,4.2452,-.5425;4.0836,2.8305,-.7754;3.7605,.5173,1.0775; Me_Cl-H+ DZ 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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3887 1.3881 1.0837 1.4089 1.0836 1.4099 1.5647 1.385 1.483 1.3917 1.0845 1.0841 1.4985 1.4984 1.0269 1.7778 1.7442 1.0883 1.0892 1.0887 1.0894 1.0889 1.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.784 119.7865 120.4281 122.5127 118.5707 118.915 115.6008 116.518 127.872 122.654 120.8959 116.4093 119.7067 120.9603 119.3325 119.7279 120.6852 119.5863 113.0994 112.061 106.7967 112.3971 105.1872 106.6724 122.9399 121.3965 115.6553 109.5409 108.189 108.304 109.9101 110.4024 110.4444 108.5183 108.8372 108.3443 110.2421 110.6199 110.2201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -0.9995 179.4666 179.4283 -0.1056 0.2893 -179.4179 179.8587 0.1515 0.5887 -178.3918 -179.8789 1.1406 0.5241 178.1179 179.3685 -3.0377 160.4194 -18.4898 -18.4159 162.6749 -1.2131 178.5258 -178.9078 0.8311 122.2552 -109.4421 7.0255 -60.0067 68.296 -175.2364 0.7822 -179.5074 -178.961 0.7495 67.7299 -172.4696 -52.7369 -60.3983 59.4022 179.135 -176.0822 -56.2817 63.451 174.5349 -65.4785 54.3798 -56.7921 63.1945 -176.9472 57.9923 177.9789 -62.1628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00405 0.00555 0.00913 0.01595 0.01822 0.02161 0.02278 0.02439 0.02685 0.02844 0.02868 0.03659 0.04595 0.04769 0.04885 0.04925 0.05076 0.05486 0.05685 0.07097 0.11427 0.11982 0.12537 0.13046 0.13270 0.13994 0.14125 0.16571 0.17179 0.17565 0.18141 0.18588 0.19096 0.19215 0.19404 0.19707 0.21020 0.21729 0.24746 0.28335 0.28770 0.29811 0.31945 0.33335 0.35202 0.35700 0.35797 0.35982 0.36227 0.36376 0.36583 0.37050 0.37245 0.37339 0.37907 0.41122 0.42041 0.44493 0.48187 0.49155 0.52710 0.85316 Angle between quadratic step and forces= 71.52 degrees. 1 2 0.00037109 0.00000008 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 A37 A38 A39 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62424 2.62308 2.04798 2.66246 2.04772 2.66435 2.95680 2.61726 2.80244 2.62987 2.04932 2.04857 2.83185 2.83160 1.94058 3.35949 3.29615 2.05652 2.05829 2.05726 2.05861 2.05764 2.05796 2.09063 2.09067 2.10187 2.13825 2.06945 2.07546 2.01761 2.03362 2.23179 2.14072 2.11003 2.03173 2.08928 2.11116 2.08274 2.08965 2.10635 2.08718 1.97396 1.95583 1.86395 1.96170 1.83586 1.86178 2.14571 2.11877 2.01857 1.91185 1.88825 1.89026 1.91829 1.92689 1.92762 1.89400 1.89957 1.89097 1.92409 1.93068 1.92370 -0.01744 3.13228 3.13161 -0.00184 0.00505 -3.13143 3.13913 0.00264 0.01028 -3.11352 -3.13948 0.01991 0.00915 3.10874 3.13057 -0.05302 2.79985 -0.32271 -0.32142 2.83921 -0.02117 3.11586 -3.12253 0.01451 2.13376 -1.91013 0.12262 -1.04731 1.19199 -3.05845 0.01365 -3.13299 -3.12346 0.01308 1.18211 -3.01016 -0.92043 -1.05415 1.03676 3.12649 -3.07321 -0.98230 1.10743 3.04621 -1.14282 0.94911 -0.99121 1.10295 -3.08831 1.01216 3.10632 -1.08495 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00006 0.00002 -0.00000 0.00009 0.00007 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00004 -0.00005 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 0.00005 -0.00012 0.00001 0.00008 -0.00004 0.00001 0.00001 0.00008 -0.00009 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00002 -0.00007 0.00012 0.00017 0.00009 0.00013 -0.00009 -0.00007 -0.00005 -0.00003 0.00001 0.00018 -0.00004 0.00014 -0.00018 -0.00030 -0.00037 -0.00050 -0.00043 -0.00031 -0.00023 -0.00011 0.00021 0.00017 0.00033 0.00029 0.00029 0.00035 0.00030 0.00018 0.00024 0.00019 -0.00007 -0.00010 -0.00003 -0.00006 -0.00000 0.00000 -0.00003 0.00005 0.00005 0.00002 0.00001 0.00002 -0.00002 0.00029 0.00043 0.00033 0.00033 0.00047 0.00037 0.00033 0.00047 0.00038 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00006 0.00002 -0.00000 0.00009 0.00007 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00004 -0.00005 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 0.00005 -0.00012 0.00001 0.00008 -0.00004 0.00001 0.00001 0.00008 -0.00009 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00002 -0.00007 0.00012 0.00017 0.00009 0.00013 -0.00009 -0.00007 -0.00005 -0.00003 0.00001 0.00018 -0.00004 0.00014 -0.00018 -0.00030 -0.00037 -0.00050 -0.00043 -0.00031 -0.00023 -0.00011 0.00021 0.00017 0.00033 0.00029 0.00029 0.00035 0.00030 0.00018 0.00024 0.00019 -0.00007 -0.00010 -0.00003 -0.00006 -0.00000 0.00000 -0.00003 0.00005 0.00005 0.00002 0.00001 0.00002 -0.00002 0.00029 0.00043 0.00033 0.00033 0.00047 0.00037 0.00033 0.00047 0.00038 2.62426 2.62308 2.04798 2.66243 2.04772 2.66434 2.95679 2.61724 2.80242 2.62987 2.04934 2.04857 2.83179 2.83163 1.94058 3.35958 3.29622 2.05652 2.05829 2.05726 2.05861 2.05765 2.05796 2.09065 2.09065 2.10186 2.13824 2.06947 2.07544 2.01760 2.03370 2.23172 2.14075 2.10998 2.03173 2.08926 2.11111 2.08281 2.08963 2.10636 2.08718 1.97401 1.95571 1.86396 1.96178 1.83583 1.86180 2.14572 2.11885 2.01847 1.91189 1.88825 1.89022 1.91828 1.92691 1.92761 1.89401 1.89959 1.89092 1.92419 1.93066 1.92363 -0.01732 3.13245 3.13170 -0.00171 0.00496 -3.13150 3.13907 0.00261 0.01028 -3.11334 -3.13951 0.02005 0.00897 3.10845 3.13020 -0.05351 2.79942 -0.32302 -0.32164 2.83910 -0.02096 3.11604 -3.12220 0.01480 2.13405 -1.90978 0.12292 -1.04713 1.19223 -3.05826 0.01358 -3.13309 -3.12349 0.01302 1.18211 -3.01016 -0.92046 -1.05410 1.03682 3.12651 -3.07320 -0.98228 1.10741 3.04650 -1.14239 0.94943 -0.99088 1.10342 -3.08794 1.01249 3.10679 -1.08457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001708 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.025279e-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3887 1.3881 1.0837 1.4089 1.0836 1.4099 1.5647 1.385 1.483 1.3917 1.0845 1.0841 1.4985 1.4984 1.0269 1.7778 1.7442 1.0883 1.0892 1.0887 1.0894 1.0889 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.784 119.7865 120.4281 122.5127 118.5707 118.915 115.6008 116.518 127.872 122.654 120.8959 116.4093 119.7067 120.9603 119.3325 119.7279 120.6852 119.5863 113.0994 112.061 106.7967 112.3971 105.1872 106.6724 122.9399 121.3965 115.6553 109.5409 108.189 108.304 109.9101 110.4024 110.4444 108.5183 108.8372 108.3443 110.2421 110.6199 110.2201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -0.9995 179.4666 179.4283 -0.1056 0.2893 -179.4179 179.8587 0.1515 0.5887 -178.3918 -179.8789 1.1406 0.5241 178.1179 179.3685 -3.0377 160.4194 -18.4898 -18.4159 162.6749 -1.2131 178.5258 -178.9078 0.8311 122.2552 -109.4421 7.0255 -60.0067 68.296 -175.2364 0.7822 -179.5074 -178.961 0.7495 67.7299 -172.4696 -52.7369 -60.3983 59.4022 179.135 -176.0822 -56.2817 63.451 174.5349 -65.4785 54.3798 -56.7921 63.1945 -176.9472 57.9923 177.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.388686 0.000000 2.452900 1.408914 0.000000 2.766387 2.385281 1.409911 0.000000 2.404022 2.767991 2.452202 1.384995 0.000000 1.388076 2.402126 2.835585 2.401102 1.391668 0.000000 1.083746 2.144344 3.425890 3.850077 3.390247 2.150584 0.000000 2.131189 1.083607 2.153046 3.374996 3.851428 3.375086 2.445311 0.000000 3.382923 3.852294 3.433743 2.153974 1.084454 2.142761 4.281936 4.935640 0.000000 2.153542 3.389916 3.919603 3.381263 2.145147 1.084056 2.490165 4.274138 2.458185 0.000000 4.247573 3.767667 2.516816 1.482990 2.438149 3.729865 5.331280 4.658655 2.632840 4.583012 0.000000 3.841100 2.530168 1.564672 2.672944 3.935234 4.395194 4.673492 2.670000 4.823607 5.478962 3.132876 0.000000 5.020974 4.729845 3.599316 2.487705 2.991459 4.300483 6.069995 5.650084 2.820965 4.979179 1.498550 4.214618 0.000000 5.032054 5.038333 4.105371 2.797705 2.771129 4.056447 6.031944 6.048073 2.234804 4.525077 2.126246 5.001493 1.088265 0.000000 6.050394 5.656817 4.418234 3.404169 4.009748 5.351748 7.112597 6.524744 3.758251 6.024068 2.109741 4.757934 1.089198 1.782693 0.000000 4.890811 4.540198 3.500885 2.662536 3.221528 4.336771 5.888832 5.378086 3.266382 5.050502 2.110812 4.035721 1.088653 1.787600 1.788822 0.000000 4.974162 4.625197 3.490305 2.472603 3.046041 4.320596 6.019778 5.513956 2.950310 5.032204 1.498420 4.067624 2.490394 2.736656 2.708553 3.415524 0.000000 6.016453 5.584634 4.348395 3.398432 4.041666 5.362152 7.074599 6.427565 3.834747 6.055806 2.113970 4.659396 2.693163 3.042104 2.453089 3.678193 1.089370 0.000000 4.939047 4.896026 3.973131 2.751169 2.792910 4.035067 5.933762 5.876562 2.370352 4.543376 2.117658 4.849380 2.748630 2.545139 3.098008 3.725997 1.088858 1.786935 0.000000 4.836588 4.372683 3.319867 2.655907 3.335806 4.402225 5.829440 5.148446 3.483696 5.173268 2.111489 3.767163 3.415680 3.730890 3.677125 4.208664 1.089024 1.791168 1.786412 0.000000 4.683318 3.910771 2.517501 2.033217 3.267331 4.430356 5.749470 4.627696 3.619799 5.376624 1.026911 2.573488 2.026447 2.933541 2.314355 2.363189 2.045174 2.352235 2.942008 2.376581 0.000000 5.361418 4.165059 2.938316 3.442759 4.817142 5.630148 6.281502 4.406113 5.456183 6.688955 3.104899 1.777764 3.860671 4.874889 4.014485 3.683521 4.040236 4.219520 5.011134 3.975904 2.146320 0.000000 4.511442 3.141773 2.886896 4.215131 5.316835 5.439147 5.043971 2.635030 6.299128 6.480020 4.830181 1.744247 5.958059 6.720599 6.482633 5.735339 5.590012 6.183575 6.359680 5.065787 4.259680 2.981261 0.000000 0.8533867 0.6101539 0.3918253 1 -1311.21933729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=792706628. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.29D-14 1.39D-09 XBig12= 7.31D+01 4.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.29D-14 1.39D-09 XBig12= 5.04D+00 4.88D-01. 69 vectors produced by pass 2 Test12= 1.29D-14 1.39D-09 XBig12= 1.31D-01 8.90D-02. 69 vectors produced by pass 3 Test12= 1.29D-14 1.39D-09 XBig12= 1.33D-03 5.32D-03. 69 vectors produced by pass 4 Test12= 1.29D-14 1.39D-09 XBig12= 7.28D-06 3.32D-04. 69 vectors produced by pass 5 Test12= 1.29D-14 1.39D-09 XBig12= 3.81D-08 2.06D-05. 55 vectors produced by pass 6 Test12= 1.29D-14 1.39D-09 XBig12= 1.70D-10 1.57D-06. 13 vectors produced by pass 7 Test12= 1.29D-14 1.39D-09 XBig12= 7.77D-13 9.52D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.39D-09 XBig12= 3.39D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 485 with 72 vectors. Isotropic polarizability for W= 0.000000 132.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.478243 -0.475143 -0.461014 -0.418377 -0.415049 -0.081413 -0.022379 0.023044 0.066459 0.081924 2.341672 2.159103 2.487070 1.227790 1.198730 1.321539 1.372817 1.436246 1.326529 1.866002 1.307045854287D+03 PT15068.600S 2021-03-24T16:22:55.000 -10.42491 -10.39128 -10.38954 -10.38623 -10.38621 -10.37595 -9.66568 -9.65034 -7.41064 -7.40537 -7.40422 -7.39568 -7.39028 -7.38836 -7.02960 -1.20783 -1.04829 -1.03420 -0.99560 -0.94285 -0.93758 -0.92806 -0.87224 -0.81039 -0.77864 -0.73749 -0.70651 -0.67491 -0.66850 -0.64425 -0.62894 -0.61229 -0.59439 -0.58919 -0.58127 -0.57104 -0.56747 -0.56663 -0.54973 -0.52649 -0.52113 -0.51306 -0.47824 -0.47514 -0.46101 -0.41838 -0.41505 -0.08141 -0.02238 0.02304 0.06646 0.08192 0.09793 0.11238 0.12034 0.13058 0.13988 0.14459 0.15283 0.15511 0.17160 0.17872 0.19245 0.19800 0.21643 0.21999 0.22993 0.24911 0.29633 0.31526 0.32886 0.33838 0.37603 0.40659 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-0.00102 0.00683 0.00363 0.00019 -0.00032 -0.00698 -0.00055 0.00440 -0.00808 -0.01752 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 23 Cl 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|23 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 1.99657 0.68442 0.75592 0.73959 0.56883 0.49155 0.19381 0.24601 0.38357 0.00286 0.00523 0.00427 0.01045 0.01172 1.99657 0.68769 0.76241 0.73358 0.54695 0.52221 0.21956 0.28408 0.36937 0.00336 0.00645 0.00358 0.01069 0.01174 1.99678 0.66965 0.76482 0.71726 0.59960 0.50192 0.11002 0.16738 0.39017 0.00366 0.00319 0.00605 0.00871 0.00903 1.99663 0.68237 0.74686 0.66025 0.62294 0.42950 0.16875 0.12771 0.37931 0.00414 0.00844 0.00752 0.01425 0.01703 1.99653 0.68027 0.74478 0.74167 0.59217 0.46900 0.15384 0.29080 0.39863 0.00342 0.00614 0.00359 0.01118 0.00937 1.99656 0.68839 0.76137 0.73811 0.55231 0.51131 0.29727 0.18396 0.36059 0.00380 0.00355 0.00596 0.01210 0.01000 0.52804 0.27732 0.00346 0.00557 0.00299 0.52697 0.28301 0.00328 0.00658 0.00263 0.52680 0.29049 0.00323 0.00631 0.00286 0.52814 0.27327 0.00783 0.00188 0.00230 1.99718 0.76612 0.86680 0.82570 0.82311 0.83927 0.46678 0.43761 0.42597 0.01156 0.00638 0.01160 0.00946 0.00789 1.99592 0.59239 0.62127 0.41889 0.33798 0.34780 0.18239 0.16030 0.15759 0.01384 0.01751 0.01344 0.02066 0.02082 1.99643 0.65985 0.74622 0.74603 0.59655 0.60943 0.35354 0.35175 0.16400 0.01052 0.00538 0.01032 0.00542 0.00729 0.52260 0.26588 0.00680 0.00286 0.00147 0.52249 0.26296 0.00380 0.00502 0.00221 0.52109 0.25690 0.00208 0.00488 0.00404 1.99644 0.66042 0.76481 0.65385 0.66883 0.60852 0.37798 0.23648 0.25169 0.00689 0.00443 0.01340 0.00678 0.00748 0.52243 0.26299 0.00386 0.00512 0.00205 0.52193 0.26598 0.00663 0.00245 0.00198 0.52163 0.26006 0.00281 0.00213 0.00607 0.48826 0.14623 0.01581 0.00548 0.00417 1.99965 1.99717 1.99130 1.99121 1.99122 1.39260 1.23583 1.22194 1.20864 0.55196 0.48505 0.47366 0.49175 0.00239 0.00584 0.00426 0.00235 0.00590 1.99966 1.99698 1.99182 1.99052 1.99141 1.39417 1.28156 1.15603 1.22165 0.54694 0.52449 0.39980 0.50390 0.00235 0.00296 0.00643 0.00395 0.00593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H Cl Cl -0.094803 -0.158266 0.051774 0.134293 -0.101403 -0.125279 0.182624 0.177536 0.170315 0.186571 -0.495440 0.099198 -0.262742 0.200388 0.203520 0.211010 -0.257993 0.203554 0.201018 0.207306 0.340059 -0.052706 -0.020535 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 C C C C C C N B C C Cl Cl 0.087821 0.019270 0.051774 0.134293 0.068912 0.061292 -0.155381 0.099198 0.352176 0.353886 -0.052706 -0.020535 1.00000 165.239 -6.415 146.058 -12.183 -31.906 86.032 157.079 -5.652 144.207 -10.559 -28.897 91.633 -48.3607 -0.0030 -0.0029 -0.0021 5.1114 27.2199 47.5904 73.0145 131.1261 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 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|A|A|A|A|A|A|A|A|A 41.2235 68.0428 130.9882 158.7204 164.2385 206.9916 223.3625 253.7708 280.6437 327.4559 347.3902 387.2826 396.2676 431.5166 518.7526 557.8027 567.0163 609.4279 646.8864 762.0067 777.7301 803.2752 905.0217 915.3783 943.6220 959.5651 1011.3633 1030.7167 1055.4162 1080.4304 1095.5146 1129.4125 1172.2262 1195.5911 1212.1351 1234.5795 1256.2420 1293.5081 1313.5363 1354.9722 1450.3392 1470.8295 1473.6450 1502.7211 1507.7795 1510.6191 1516.4976 1529.6639 1537.6675 1562.1007 1655.0677 1698.8068 3108.0576 3122.1234 3212.9070 3227.5101 3230.5468 3238.6669 3243.8269 3245.1652 3254.7610 3261.9312 3397.8853 9.4153 3.9251 2.9712 3.5580 3.6100 1.6198 2.6465 8.9044 2.4445 1.4794 3.2884 5.2782 5.3049 4.1756 3.6158 4.3314 4.0071 3.5494 7.1198 3.6985 4.3082 1.3074 5.8731 1.4287 4.1025 7.6115 1.4098 2.1312 1.3478 1.1444 2.4249 2.7926 1.5563 1.8495 1.1132 2.1674 2.1496 1.7564 1.8251 3.6417 1.1713 1.1635 1.4099 1.0741 1.0711 1.7226 1.2404 1.0486 1.2922 1.5247 5.0870 5.4726 1.0319 1.0321 1.1073 1.1076 1.1078 1.0953 1.1015 1.0969 1.0937 1.0994 1.0785 0.0094 0.0107 0.0300 0.0528 0.0574 0.0409 0.0778 0.3379 0.1134 0.0935 0.2338 0.4664 0.4908 0.4581 0.5733 0.7940 0.7590 0.7767 1.7554 1.2653 1.5353 0.4970 2.8343 0.7053 2.1523 4.1292 0.8496 1.3340 0.8846 0.7871 1.7147 2.0988 1.2600 1.5576 0.9637 1.9463 1.9987 1.7314 1.8553 3.9392 1.4517 1.4830 1.8039 1.4291 1.4346 2.3160 1.6808 1.4456 1.8002 2.1921 8.2101 9.3054 5.8732 5.9273 6.7345 6.7976 6.8119 6.7687 6.8289 6.8063 6.8261 6.8919 7.3367 1.0912 0.8103 0.2809 7.5788 4.4390 0.3080 3.4857 2.6214 3.8731 0.0271 1.3342 0.9556 1.4736 0.1755 5.5369 39.2131 1.0753 5.3465 22.5634 5.2185 11.8376 42.8555 124.5115 6.6305 170.7841 277.5293 1.2581 20.2111 0.4601 4.3055 2.5309 17.7410 28.9936 4.7615 3.1143 169.0431 172.1250 21.7075 14.1644 25.3148 4.2433 5.3159 29.9328 12.8100 22.8218 8.5901 23.5584 25.9758 27.6025 53.9562 10.5736 103.7228 2.9536 4.3206 2.3346 0.3399 0.9357 1.3014 1.1859 0.9504 0.4195 2.6411 422.1650 0.01 0.03 0.09 0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 0.02 0.01 0.03 0.10 0.02 0.04 0.14 0.02 0.03 0.11 0.01 0.00 0.00 0.01 0.03 0.13 0.02 0.06 0.20 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AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.702,1.1734,.9846;.6762,1.0702,.8492;1.4724,2.1324,.3772;.7799,3.3191,.061;-.591,3.447,.2112;-1.3385,2.3656,.668;-1.2727,.3249,1.3434;1.1539,.1332,1.1102;-1.0927,4.3806,-.0181;-2.4125,2.4653,.7772;1.5074,4.5239,-.4063;3.0056,1.8503,.2433;1.046,5.0058,-1.7482;.0295,5.3862,-1.6685;1.7155,5.8014,-2.0724;1.0847,4.1692,-2.4437;1.5099,5.614,.6219;2.1376,6.4281,.2615;.4885,5.9619,.7678;1.9055,5.2074,1.5515;2.4864,4.2452,-.5425;4.0836,2.8305,-.7754;3.7605,.5173,1.0775; Gaussian 16 GINC-IRENE3794 ZOUBRITL Me_Cl-H+ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.702,1.1734,.9846;.6762,1.0702,.8492;1.4724,2.1324,.3772;.7799,3.3191,.061;-.591,3.447,.2112;-1.3385,2.3656,.668;-1.2727,.3249,1.3434;1.1539,.1332,1.1102;-1.0927,4.3806,-.0181;-2.4125,2.4653,.7772;1.5074,4.5239,-.4063;3.0056,1.8503,.2433;1.046,5.0058,-1.7482;.0295,5.3862,-1.6685;1.7155,5.8014,-2.0724;1.0847,4.1692,-2.4437;1.5099,5.614,.6219;2.1376,6.4281,.2615;.4885,5.9619,.7678;1.9055,5.2074,1.5515;2.4864,4.2452,-.5425;4.0836,2.8305,-.7754;3.7605,.5173,1.0775; NProcShared=64 Mem=60GB OldChk=Me_Cl-H+_DZ.chk Chk=Me_Cl-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=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 Me_Cl-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Cl-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00405 0.00555 0.00913 0.01595 0.01822 0.02161 0.02278 0.02439 0.02685 0.02844 0.02868 0.03659 0.04595 0.04769 0.04885 0.04925 0.05076 0.05485 0.05684 0.07096 0.11426 0.11981 0.12537 0.13046 0.13270 0.13994 0.14125 0.16570 0.17137 0.17570 0.18140 0.18589 0.19097 0.19215 0.19404 0.19708 0.21020 0.21730 0.24741 0.28334 0.28739 0.29811 0.31942 0.33339 0.35183 0.35699 0.35796 0.35980 0.36225 0.36377 0.36576 0.37024 0.37243 0.37339 0.37902 0.41156 0.42045 0.44490 0.48185 0.49137 0.52119 0.84851 -8.00269694e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 A37 A38 A39 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.61913 2.61909 2.04601 2.65868 2.04530 2.65860 2.95443 2.61252 2.79940 2.62478 2.04686 2.04658 2.82846 2.82853 1.93842 3.36014 3.29606 2.05454 2.05660 2.05559 2.05693 2.05573 2.05634 2.09092 2.09090 2.10134 2.13696 2.07002 2.07617 2.01924 2.03495 2.22882 2.13950 2.10870 2.03429 2.09005 2.11025 2.08287 2.08945 2.10609 2.08763 1.97429 1.95686 1.86064 1.96093 1.83752 1.86277 2.14786 2.12032 2.01485 1.91122 1.88745 1.89054 1.91939 1.92709 1.92743 1.89262 1.89917 1.89164 1.92455 1.93077 1.92422 -0.01771 3.13228 3.13121 -0.00200 0.00484 -3.13199 3.13906 0.00224 0.01125 -3.11226 -3.13876 0.02091 0.00787 3.10792 3.12902 -0.05411 2.80607 -0.31622 -0.31493 2.84597 -0.02033 3.11702 -3.12203 0.01531 2.13251 -1.91125 0.12123 -1.04821 1.19121 -3.05950 0.01360 -3.13271 -3.12381 0.01306 1.18121 -3.01058 -0.92138 -1.05610 1.03530 3.12450 -3.07692 -0.98552 1.10368 3.04586 -1.14365 0.94906 -0.99088 1.10280 -3.08767 1.01465 3.10833 -1.08214 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 -0.00009 -0.00002 -0.00006 -0.00003 -0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00010 -0.00005 -0.00010 -0.00006 -0.00015 -0.00006 -0.00012 -0.00008 -0.00013 -0.00006 -0.00005 -0.00009 -0.00008 -0.00006 0.00002 -0.00000 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00008 -0.00003 -0.00003 0.00007 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00009 -0.00002 0.00004 0.00003 0.00006 0.00004 -0.00010 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00016 0.00017 0.00017 0.00017 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 -0.00010 -0.00008 -0.00010 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00006 0.00005 0.00007 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00009 0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00004 -0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00006 -0.00002 0.00000 0.00005 0.00001 -0.00006 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00000 -0.00000 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00004 0.00004 0.00002 -0.00002 -0.00007 -0.00012 -0.00016 -0.00005 -0.00006 0.00005 -0.00000 -0.00001 0.00004 0.00003 0.00003 0.00008 0.00006 -0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00025 0.00028 0.00026 0.00025 0.00028 0.00027 0.00026 0.00030 0.00028 -0.00012 -0.00008 -0.00004 -0.00007 -0.00004 -0.00015 -0.00008 -0.00010 -0.00007 -0.00012 -0.00004 -0.00004 -0.00007 -0.00005 0.00004 0.00008 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00008 -0.00011 0.00001 -0.00008 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00004 0.00003 0.00003 0.00011 0.00005 -0.00016 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00008 -0.00002 0.00007 -0.00001 -0.00004 -0.00011 -0.00014 0.00000 0.00012 0.00011 0.00023 0.00002 0.00002 0.00005 0.00005 0.00000 0.00005 0.00003 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00011 -0.00010 -0.00012 0.00024 0.00026 0.00026 0.00026 0.00028 0.00028 0.00033 0.00035 0.00035 2.61901 2.61901 2.04597 2.65862 2.04525 2.65845 2.95435 2.61242 2.79933 2.62466 2.04682 2.04654 2.82840 2.82848 1.93846 3.36022 3.29609 2.05451 2.05658 2.05558 2.05691 2.05569 2.05632 2.09094 2.09091 2.10131 2.13692 2.07005 2.07618 2.01927 2.03503 2.22872 2.13951 2.10862 2.03435 2.09004 2.11024 2.08290 2.08946 2.10607 2.08764 1.97428 1.95685 1.86056 1.96098 1.83754 1.86279 2.14797 2.12037 2.01469 1.91123 1.88742 1.89051 1.91942 1.92711 1.92743 1.89260 1.89917 1.89162 1.92458 1.93077 1.92423 -0.01768 3.13231 3.13122 -0.00197 0.00483 -3.13200 3.13906 0.00223 0.01124 -3.11218 -3.13879 0.02098 0.00786 3.10788 3.12891 -0.05426 2.80607 -0.31610 -0.31482 2.84620 -0.02030 3.11704 -3.12198 0.01537 2.13252 -1.91120 0.12125 -1.04824 1.19123 -3.05950 0.01359 -3.13271 -3.12382 0.01306 1.18119 -3.01058 -0.92141 -1.05614 1.03528 3.12445 -3.07703 -0.98562 1.10355 3.04609 -1.14339 0.94932 -0.99062 1.10308 -3.08739 1.01498 3.10869 -1.08179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.000661 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.001352e-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.386 1.386 1.0827 1.4069 1.0823 1.4069 1.5634 1.3825 1.4814 1.389 1.0832 1.083 1.4968 1.4968 1.0258 1.7781 1.7442 1.0872 1.0883 1.0878 1.0885 1.0878 1.0882 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8009 119.7997 120.3981 122.439 118.6033 118.9561 115.6941 116.5942 127.7022 122.5843 120.8196 116.556 119.7513 120.9087 119.3396 119.7168 120.67 119.6126 113.1186 112.1198 106.6069 112.3532 105.2819 106.7286 123.0635 121.4856 115.4424 109.5049 108.1428 108.3197 109.9732 110.4143 110.4334 108.439 108.8145 108.3831 110.2687 110.6247 110.2497 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -1.0146 179.4662 179.4049 -0.1144 0.2771 -179.4496 179.8552 0.1285 0.6445 -178.3194 -179.8379 1.1983 0.451 178.0706 179.2799 -3.1004 160.7759 -18.1181 -18.044 163.062 -1.1646 178.5921 -178.8793 0.8774 122.1841 -109.5068 6.9458 -60.0581 68.2511 -175.2964 0.7794 -179.491 -178.9811 0.7485 67.6781 -172.4934 -52.7913 -60.51 59.3184 179.0206 -176.2946 -56.4662 63.236 174.5147 -65.5263 54.3772 -56.7731 63.1859 -176.9106 58.1354 178.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 17 No pseudopotential on this center. 23 17 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0.000000 1.388686 0.000000 2.452900 1.408914 0.000000 2.766387 2.385281 1.409911 0.000000 2.404022 2.767991 2.452202 1.384995 0.000000 1.388076 2.402126 2.835585 2.401102 1.391668 0.000000 1.083746 2.144344 3.425890 3.850077 3.390247 2.150584 0.000000 2.131189 1.083607 2.153046 3.374996 3.851428 3.375086 2.445311 0.000000 3.382923 3.852294 3.433743 2.153974 1.084454 2.142761 4.281936 4.935640 0.000000 2.153542 3.389916 3.919603 3.381263 2.145147 1.084056 2.490165 4.274138 2.458185 0.000000 4.247573 3.767667 2.516816 1.482990 2.438149 3.729865 5.331280 4.658655 2.632840 4.583012 0.000000 3.841100 2.530168 1.564672 2.672944 3.935234 4.395194 4.673492 2.670000 4.823607 5.478962 3.132876 0.000000 5.020974 4.729845 3.599316 2.487705 2.991459 4.300483 6.069995 5.650084 2.820965 4.979179 1.498550 4.214618 0.000000 5.032054 5.038333 4.105371 2.797705 2.771129 4.056447 6.031944 6.048073 2.234804 4.525077 2.126246 5.001493 1.088265 0.000000 6.050394 5.656817 4.418234 3.404169 4.009748 5.351748 7.112597 6.524744 3.758251 6.024068 2.109741 4.757934 1.089198 1.782693 0.000000 4.890811 4.540198 3.500885 2.662536 3.221528 4.336771 5.888832 5.378086 3.266382 5.050502 2.110812 4.035721 1.088653 1.787600 1.788822 0.000000 4.974162 4.625197 3.490305 2.472603 3.046041 4.320596 6.019778 5.513956 2.950310 5.032204 1.498420 4.067624 2.490394 2.736656 2.708553 3.415524 0.000000 6.016453 5.584634 4.348395 3.398432 4.041666 5.362152 7.074599 6.427565 3.834747 6.055806 2.113970 4.659396 2.693163 3.042104 2.453089 3.678193 1.089370 0.000000 4.939047 4.896026 3.973131 2.751169 2.792910 4.035067 5.933762 5.876562 2.370352 4.543376 2.117658 4.849380 2.748630 2.545139 3.098008 3.725997 1.088858 1.786935 0.000000 4.836588 4.372683 3.319867 2.655907 3.335806 4.402225 5.829440 5.148446 3.483696 5.173268 2.111489 3.767163 3.415680 3.730890 3.677125 4.208664 1.089024 1.791168 1.786412 0.000000 4.683318 3.910771 2.517501 2.033217 3.267331 4.430356 5.749470 4.627696 3.619799 5.376624 1.026911 2.573488 2.026447 2.933541 2.314355 2.363189 2.045174 2.352235 2.942008 2.376581 0.000000 5.361418 4.165059 2.938316 3.442759 4.817142 5.630148 6.281502 4.406113 5.456183 6.688955 3.104899 1.777764 3.860671 4.874889 4.014485 3.683521 4.040236 4.219520 5.011134 3.975904 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-0.00282 -0.00030 -0.00041 0.02697 0.00023 -0.00225 0.00041 -0.00511 -0.00940 0.00068 0.00063 0.00141 0.00183 0.01846 0.00594 0.00063 0.00559 -0.00548 0.00660 0.00063 0.00438 -0.00025 0.00013 -0.01395 -0.00052 -0.00012 -0.00218 0.00631 -0.00627 0.00577 0.00828 0.00025 -0.00034 0.02262 -0.00348 0.00478 0.01063 -0.00962 -0.00083 0.00527 -0.00338 0.00063 0.00047 0.00747 0.00132 -0.00232 -0.00600 0.00270 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 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 5 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 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 23 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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 1.10441 0.88466 0.23758 0.23063 0.17114 0.75912 0.53294 0.52337 0.43613 0.45942 0.17984 0.22550 0.33144 0.22479 -0.03032 0.04569 0.01259 0.00422 0.00894 0.00690 0.01735 0.02038 1.10449 0.88464 0.24017 0.22745 0.16476 0.76431 0.53496 0.52160 0.41985 0.45253 0.20523 0.24545 0.31579 0.10735 -0.03258 -0.03666 0.06734 0.00505 0.01114 0.00558 0.01744 0.02007 1.10438 0.88487 0.23416 0.22127 0.17980 0.74917 0.55142 0.51371 0.45907 0.42999 0.18465 0.17474 0.36873 -0.16735 0.13377 -0.33747 0.05404 0.00587 0.00565 0.01023 0.01697 0.01528 1.10452 0.88466 0.23403 0.20058 0.18885 0.75682 0.52794 0.48138 0.47448 0.42105 0.17964 0.12028 0.34132 -0.00263 -0.19732 -0.10779 -0.01244 0.00635 0.01414 0.01241 0.02444 0.02938 1.10435 0.88467 0.23389 0.23139 0.17949 0.75398 0.52233 0.52244 0.45173 0.43990 0.13266 0.27005 0.34874 0.00964 -0.04912 0.13034 0.00596 0.00517 0.01045 0.00573 0.01894 0.01555 1.10446 0.88464 0.23717 0.23182 0.16612 0.76380 0.53510 0.52493 0.42440 0.45593 0.26826 0.16882 0.30883 0.19959 0.14034 -0.05871 0.01580 0.00577 0.00575 0.01020 0.02101 0.01654 0.27041 0.48615 -0.00322 -0.04855 0.00725 0.01104 0.00633 0.27147 0.47531 0.02145 -0.02318 0.00692 0.01298 0.00564 0.27097 0.48256 0.02665 -0.02414 0.00687 0.01263 0.00615 0.27038 0.48525 -0.00751 -0.04994 0.01523 0.00426 0.00506 1.09541 0.89600 0.27416 0.25581 0.25469 0.85941 0.62770 0.60355 0.60355 0.66675 0.41056 0.38614 0.38249 -0.32715 0.03559 -0.06133 -0.02768 0.00915 0.00510 0.00927 0.00763 0.00645 1.13306 0.85443 0.19331 0.12331 0.09570 0.67984 0.45590 0.33534 0.27805 0.27698 0.15013 0.06765 0.07145 0.11601 0.14261 0.02707 0.06156 0.03043 0.03791 0.02611 0.04491 0.04580 1.10439 0.88481 0.22961 0.22924 0.17714 0.74211 0.54152 0.54199 0.44464 0.53425 0.32759 0.32271 0.15666 0.12599 -0.00343 0.01937 -0.02738 0.01510 0.00784 0.01459 0.00744 0.00996 0.27080 0.46619 0.00843 0.00877 0.01306 0.00606 0.00315 0.26989 0.46729 0.00893 -0.00309 0.00768 0.00985 0.00437 0.26931 0.46907 -0.00654 0.00120 0.00462 0.00961 0.00761 1.10440 0.88480 0.23593 0.19703 0.20251 0.74331 0.55347 0.48212 0.49191 0.52671 0.34630 0.21128 0.24392 0.11738 -0.00488 -0.00375 -0.01774 0.00981 0.00631 0.01898 0.00952 0.01041 0.26981 0.46802 0.01108 -0.00259 0.00783 0.00978 0.00436 0.27057 0.46513 0.00557 0.01056 0.01279 0.00503 0.00425 0.26930 0.47158 -0.00187 -0.00487 0.00590 0.00441 0.01164 0.26073 0.38917 0.07535 0.10943 0.02771 0.01060 0.00757 0.77754 1.18740 0.89486 1.08793 0.99272 1.06862 -0.10693 -0.06389 -0.10560 -0.07046 1.54336 1.54372 1.54401 0.42636 0.42566 0.42516 0.36727 0.36402 0.36102 0.99870 0.98493 0.97768 0.39432 0.40114 0.40985 0.00233 0.00545 0.00405 0.00239 0.00555 0.77754 1.18740 0.89473 1.08811 0.99671 1.05347 -0.05733 -0.06077 -0.07213 -0.07550 1.54198 1.54539 1.54358 0.42877 0.42238 0.42589 0.38380 0.34909 0.36558 1.02812 0.91447 0.98821 0.45974 0.33126 0.42692 0.00230 0.00278 0.00605 0.00386 0.00568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H Cl Cl -0.386731 -0.245944 0.207047 0.317917 -0.228260 -0.430571 0.270599 0.229418 0.218291 0.277267 0.026734 -0.247553 -0.406137 0.223531 0.235086 0.245110 -0.369738 0.231710 0.226111 0.243899 0.119442 0.150844 0.091927 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.480406 -0.478061 -0.462797 -0.423193 -0.419967 -0.086147 -0.033174 -0.009649 0.007243 0.010356 2.335581 2.193988 2.496999 1.236223 1.205790 1.306153 1.293848 0.268121 0.309059 0.258969 1.307644806372D+03 4.1483 19.8176 -0.7857 20.2624 -67.2759 18.5116 -77.1553 22.6566 -3.3863 -9.1514 -25.3027 60.4848 -35.1821 22.6566 -3.3863 -9.1514 -405.7860 -139.9072 -51.4326 -12.1689 -161.3513 -12.0681 -129.4923 -197.0988 -56.3376 -12.6975 -3061.6695 -2191.1388 -455.4190 -902.3437 -21.2334 -286.2224 -107.0416 -11.4322 51.1874 -1044.8020 -573.8745 -769.5386 15.7044 -51.8013 -282.0663 0 -1311.3618853 6.701E-9 2.079E-5 -18.8119343,44.9689553,-26.157021,16.8446465,-2.5175989,-6.8038154 C01 [X(C8H11B1Cl2N1)] -1.6465387 2.6254427 -0.571807 0.000020417 0.000034526 -0.000016761 -0.000044085 0.000014380 -0.000017358 -0.000045677 0.000006246 -0.000008124 -0.000020199 -0.000029858 0.000008496 0.000017214 -0.000028416 0.000023850 0.000035834 0.000016245 0.000006339 -0.000006086 0.000019205 -0.000008847 -0.000023241 0.000004445 -0.000030132 0.000015208 0.000002572 0.000026926 0.000013203 0.000017931 0.000019194 -0.000004334 0.000007867 0.000000468 -0.000049281 0.000011597 -0.000023278 -0.000008723 0.000011011 0.000012523 0.000010227 0.000013435 0.000022245 -0.000001385 0.000003035 0.000018279 -0.000011856 0.000018106 0.000010654 0.000013241 -0.000006651 0.000013828 0.000019797 -0.000017981 0.000010341 0.000034938 -0.000007212 0.000020557 0.000027340 -0.000020583 -0.000003509 0.000011850 -0.000026652 -0.000002233 -0.000002967 -0.000012874 -0.000034847 -0.000001436 -0.000030375 -0.000048611 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7007,1.1761,.9848;.6749,1.0732,.8497;1.4683,2.1346,.3774;.7777,3.319,.0619;-.5909,3.4453,.2118;-1.3368,2.3661,.6681;-1.271,.3287,1.3437;1.1526,.1377,1.1109;-1.0921,4.3775,-.0181;-2.4097,2.4649,.7768;1.5065,4.5213,-.4046;3.0006,1.8561,.2408;1.0485,5.0026,-1.7459;.0331,5.3831,-1.6677;1.7193,5.7967,-2.0681;1.0881,4.1667,-2.4409;1.5097,5.6117,.6208;2.1392,6.4227,.259;.4897,5.9615,.7641;1.9032,5.2068,1.551;2.4835,4.2385,-.538;4.0795,2.8425,-.7716;3.7606,.5197,1.0646; Gaussian 16 GINC-IRENE3794 ZOUBRITL Me_Cl-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 0 0 0 191.8093 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,22,23,11/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHClCl/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7007,1.1761,.9848;.6749,1.0732,.8497;1.4683,2.1346,.3774;.7776,3.319,.0619;-.5909,3.4453,.2118;-1.3368,2.3661,.6681;-1.271,.3287,1.3437;1.1526,.1377,1.1109;-1.0921,4.3775,-.0181;-2.4097,2.4649,.7768;1.5065,4.5213,-.4046;3.0006,1.8561,.2408;1.0485,5.0026,-1.7459;.0331,5.3831,-1.6677;1.7193,5.7967,-2.0681;1.0881,4.1667,-2.4409;1.5097,5.6117,.6208;2.1392,6.4227,.259;.4897,5.9615,.7641;1.9032,5.2068,1.551;2.4835,4.2385,-.538;4.0795,2.8425,-.7716;3.7606,.5197,1.0646; Me_Cl-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.386 1.386 1.0827 1.4069 1.0823 1.4069 1.5634 1.3825 1.4814 1.389 1.0832 1.083 1.4968 1.4968 1.0258 1.7781 1.7442 1.0872 1.0883 1.0878 1.0885 1.0878 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8009 119.7997 120.3981 122.439 118.6033 118.9561 115.6941 116.5942 127.7022 122.5843 120.8196 116.556 119.7513 120.9087 119.3396 119.7168 120.67 119.6126 113.1186 112.1198 106.6069 112.3532 105.2819 106.7286 123.0635 121.4856 115.4424 109.5049 108.1428 108.3197 109.9732 110.4143 110.4334 108.439 108.8145 108.3831 110.2687 110.6247 110.2497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -1.0146 179.4662 179.4049 -0.1144 0.2771 -179.4496 179.8552 0.1285 0.6445 -178.3194 -179.8379 1.1983 0.451 178.0706 179.2799 -3.1004 160.7759 -18.1181 -18.044 163.062 -1.1646 178.5921 -178.8793 0.8774 122.1841 -109.5068 6.9458 -60.0581 68.2511 -175.2964 0.7794 -179.491 -178.9811 0.7485 67.6781 -172.4934 -52.7913 -60.51 59.3184 179.0206 -176.2946 -56.4662 63.236 174.5147 -65.5263 54.3772 -56.7731 63.1859 -176.9106 58.1354 178.0945 -62.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00397 0.00561 0.01017 0.01565 0.01806 0.02179 0.02242 0.02428 0.02668 0.02842 0.02850 0.03564 0.04584 0.04694 0.04813 0.04864 0.04995 0.05420 0.05630 0.07284 0.11300 0.11883 0.12429 0.12945 0.13127 0.13661 0.13949 0.16504 0.16885 0.17452 0.18067 0.18497 0.18907 0.19158 0.19296 0.19607 0.20958 0.21498 0.24265 0.27707 0.28226 0.29368 0.31605 0.32896 0.34726 0.35135 0.35176 0.35404 0.35680 0.35830 0.36058 0.36519 0.36673 0.36744 0.37434 0.40689 0.41591 0.43869 0.47480 0.48409 0.51937 0.83376 Angle between quadratic step and forces= 68.33 degrees. 1 2 0.00017388 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A35 A36 A37 A38 A39 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.61913 2.61909 2.04601 2.65868 2.04530 2.65860 2.95443 2.61252 2.79940 2.62478 2.04686 2.04658 2.82846 2.82853 1.93842 3.36014 3.29606 2.05454 2.05660 2.05559 2.05693 2.05573 2.05634 2.09092 2.09090 2.10134 2.13696 2.07002 2.07617 2.01924 2.03495 2.22882 2.13950 2.10870 2.03429 2.09005 2.11025 2.08287 2.08945 2.10609 2.08763 1.97429 1.95686 1.86064 1.96093 1.83752 1.86277 2.14786 2.12032 2.01485 1.91122 1.88745 1.89054 1.91939 1.92709 1.92743 1.89262 1.89917 1.89164 1.92455 1.93077 1.92422 -0.01771 3.13228 3.13121 -0.00200 0.00484 -3.13199 3.13906 0.00224 0.01125 -3.11226 -3.13876 0.02091 0.00787 3.10792 3.12902 -0.05411 2.80607 -0.31622 -0.31493 2.84597 -0.02033 3.11702 -3.12203 0.01531 2.13251 -1.91125 0.12123 -1.04821 1.19121 -3.05950 0.01360 -3.13271 -3.12381 0.01306 1.18121 -3.01058 -0.92138 -1.05610 1.03530 3.12450 -3.07692 -0.98552 1.10368 3.04586 -1.14365 0.94906 -0.99088 1.10280 -3.08767 1.01465 3.10833 -1.08214 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 -0.00009 -0.00002 -0.00006 -0.00003 -0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00004 -0.00007 -0.00004 -0.00015 -0.00008 -0.00010 -0.00007 -0.00012 -0.00004 -0.00004 -0.00007 -0.00005 0.00004 0.00008 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00008 -0.00011 0.00001 -0.00008 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00003 0.00002 0.00011 0.00005 -0.00016 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00008 -0.00003 0.00007 -0.00001 -0.00004 -0.00012 -0.00015 0.00003 0.00014 0.00013 0.00025 0.00003 0.00003 0.00005 0.00006 -0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00007 -0.00005 -0.00008 0.00025 0.00028 0.00028 0.00028 0.00030 0.00031 0.00035 0.00038 0.00038 -0.00012 -0.00008 -0.00004 -0.00007 -0.00004 -0.00015 -0.00008 -0.00010 -0.00007 -0.00012 -0.00004 -0.00004 -0.00007 -0.00005 0.00004 0.00008 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00008 -0.00011 0.00001 -0.00008 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00003 0.00002 0.00011 0.00005 -0.00016 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00008 -0.00003 0.00007 -0.00001 -0.00004 -0.00012 -0.00015 0.00003 0.00014 0.00013 0.00025 0.00003 0.00003 0.00005 0.00006 -0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00007 -0.00005 -0.00008 0.00025 0.00028 0.00028 0.00028 0.00030 0.00031 0.00035 0.00038 0.00038 2.61901 2.61901 2.04597 2.65862 2.04525 2.65845 2.95435 2.61242 2.79933 2.62466 2.04683 2.04654 2.82839 2.82848 1.93846 3.36023 3.29610 2.05451 2.05658 2.05558 2.05691 2.05570 2.05632 2.09094 2.09091 2.10131 2.13692 2.07005 2.07618 2.01927 2.03504 2.22871 2.13951 2.10862 2.03435 2.09004 2.11024 2.08290 2.08946 2.10607 2.08764 1.97428 1.95685 1.86055 1.96098 1.83754 1.86279 2.14798 2.12037 2.01469 1.91123 1.88742 1.89051 1.91942 1.92711 1.92743 1.89260 1.89918 1.89162 1.92458 1.93076 1.92423 -0.01768 3.13232 3.13122 -0.00197 0.00482 -3.13201 3.13906 0.00223 0.01124 -3.11218 -3.13879 0.02099 0.00786 3.10788 3.12890 -0.05426 2.80610 -0.31608 -0.31479 2.84622 -0.02030 3.11705 -3.12198 0.01537 2.13250 -1.91121 0.12124 -1.04825 1.19122 -3.05951 0.01359 -3.13271 -3.12383 0.01306 1.18123 -3.01054 -0.92137 -1.05610 1.03532 3.12449 -3.07699 -0.98558 1.10359 3.04611 -1.14337 0.94934 -0.99060 1.10311 -3.08737 1.01500 3.10871 -1.08176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.000729 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.021711e-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.386 1.386 1.0827 1.4069 1.0823 1.4069 1.5634 1.3825 1.4814 1.389 1.0832 1.083 1.4968 1.4968 1.0258 1.7781 1.7442 1.0872 1.0883 1.0878 1.0885 1.0878 1.0882 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8009 119.7997 120.3981 122.439 118.6033 118.9561 115.6941 116.5942 127.7022 122.5843 120.8196 116.556 119.7513 120.9087 119.3396 119.7168 120.67 119.6126 113.1186 112.1198 106.6069 112.3532 105.2819 106.7286 123.0635 121.4856 115.4424 109.5049 108.1428 108.3197 109.9732 110.4143 110.4334 108.439 108.8145 108.3831 110.2687 110.6247 110.2497 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 -1.0146 179.4662 179.4049 -0.1144 0.2771 -179.4496 179.8552 0.1285 0.6445 -178.3194 -179.8379 1.1983 0.451 178.0706 179.2799 -3.1004 160.7759 -18.1181 -18.044 163.062 -1.1646 178.5921 -178.8793 0.8774 122.1841 -109.5068 6.9458 -60.0581 68.2511 -175.2964 0.7794 -179.491 -178.9811 0.7485 67.6781 -172.4934 -52.7913 -60.51 59.3184 179.0206 -176.2946 -56.4662 63.236 174.5147 -65.5263 54.3772 -56.7731 63.1859 -176.9106 58.1354 178.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.385984 0.000000 2.447914 1.406914 0.000000 2.762104 2.382236 1.406871 0.000000 2.399729 2.763320 2.446519 1.382486 0.000000 1.385962 2.398163 2.829580 2.397143 1.388973 0.000000 1.082699 2.141191 3.420411 3.844754 3.384819 2.147494 0.000000 2.128070 1.082324 2.150643 3.370659 3.845480 3.370205 2.442230 0.000000 3.377611 3.846330 3.426780 2.150089 1.083154 2.139347 4.275504 4.928402 0.000000 2.150599 3.384815 3.912545 3.376414 2.142137 1.083002 2.486245 4.268175 2.454882 0.000000 4.241786 3.762301 2.511831 1.481377 2.436584 3.725607 5.324446 4.651645 2.631144 4.578430 0.000000 3.836110 2.528450 1.563417 2.667176 3.927511 4.388135 4.668670 2.669286 4.814078 5.470859 3.122890 0.000000 5.015824 4.724113 3.593002 2.485140 2.990909 4.297470 6.063936 5.642569 2.821034 4.976335 1.496758 4.202140 0.000000 5.027211 5.032363 4.098130 2.793976 2.770746 4.053985 6.026286 6.040465 2.235689 4.523174 2.123438 4.988822 1.087215 0.000000 6.043754 5.649501 4.410727 3.400422 4.008046 5.347516 7.105080 6.515469 3.757745 6.020312 2.106930 4.743583 1.088307 1.781792 0.000000 4.886607 4.535299 3.495218 2.660614 3.221221 4.334513 5.883782 5.371375 3.266111 5.048256 2.108801 4.023441 1.087773 1.786145 1.787248 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3.672641 4.026272 4.200570 4.997335 3.964923 2.133250 0.000000 4.510022 3.142345 2.887033 4.211858 5.312418 5.435946 5.042971 2.636238 6.293195 6.476101 4.822120 1.744201 5.945641 6.709144 6.467482 5.721145 5.585003 6.174442 6.356349 5.065161 4.246099 2.978026 0.000000 0.8549371 0.6123335 0.3926832 1 -1311.36188525 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.19D-14 1.39D-09 XBig12= 7.82D+01 4.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.19D-14 1.39D-09 XBig12= 6.95D+00 4.49D-01. 69 vectors produced by pass 2 Test12= 2.19D-14 1.39D-09 XBig12= 1.94D-01 8.75D-02. 69 vectors produced by pass 3 Test12= 2.19D-14 1.39D-09 XBig12= 2.20D-03 8.06D-03. 69 vectors produced by pass 4 Test12= 2.19D-14 1.39D-09 XBig12= 2.21D-05 5.83D-04. 69 vectors produced by pass 5 Test12= 2.19D-14 1.39D-09 XBig12= 2.24D-07 5.16D-05. 65 vectors produced by pass 6 Test12= 2.19D-14 1.39D-09 XBig12= 1.57D-09 3.91D-06. 25 vectors produced by pass 7 Test12= 2.19D-14 1.39D-09 XBig12= 9.27D-12 2.95D-07. 3 vectors produced by pass 8 Test12= 2.19D-14 1.39D-09 XBig12= 5.59D-14 2.44D-08. 2 vectors produced by pass 9 Test12= 2.19D-14 1.39D-09 XBig12= 3.46D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 509 with 72 vectors. Isotropic polarizability for W= 0.000000 149.52 Bohr**3. 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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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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 1.10441 0.88466 0.23758 0.23063 0.17114 0.75912 0.53294 0.52337 0.43613 0.45942 0.17984 0.22550 0.33144 0.22479 -0.03032 0.04569 0.01259 0.00422 0.00894 0.00690 0.01735 0.02038 1.10449 0.88464 0.24017 0.22745 0.16476 0.76431 0.53496 0.52160 0.41985 0.45253 0.20523 0.24545 0.31579 0.10735 -0.03258 -0.03666 0.06734 0.00505 0.01114 0.00558 0.01744 0.02007 1.10438 0.88487 0.23416 0.22127 0.17980 0.74917 0.55142 0.51371 0.45907 0.42999 0.18465 0.17474 0.36873 -0.16735 0.13377 -0.33747 0.05404 0.00587 0.00565 0.01023 0.01697 0.01528 1.10452 0.88466 0.23403 0.20058 0.18885 0.75682 0.52794 0.48138 0.47448 0.42105 0.17964 0.12028 0.34132 -0.00263 -0.19732 -0.10779 -0.01244 0.00635 0.01414 0.01241 0.02444 0.02938 1.10435 0.88467 0.23389 0.23139 0.17949 0.75398 0.52233 0.52244 0.45173 0.43990 0.13266 0.27005 0.34874 0.00964 -0.04912 0.13034 0.00596 0.00517 0.01045 0.00573 0.01894 0.01555 1.10446 0.88464 0.23717 0.23182 0.16612 0.76380 0.53510 0.52493 0.42440 0.45593 0.26826 0.16882 0.30883 0.19959 0.14034 -0.05871 0.01580 0.00577 0.00575 0.01020 0.02101 0.01654 0.27041 0.48615 -0.00322 -0.04855 0.00725 0.01104 0.00633 0.27147 0.47531 0.02145 -0.02318 0.00692 0.01298 0.00564 0.27097 0.48256 0.02665 -0.02414 0.00687 0.01263 0.00615 0.27038 0.48525 -0.00751 -0.04994 0.01523 0.00426 0.00506 1.09541 0.89600 0.27416 0.25581 0.25469 0.85941 0.62770 0.60355 0.60355 0.66675 0.41056 0.38614 0.38249 -0.32715 0.03559 -0.06133 -0.02768 0.00915 0.00510 0.00927 0.00763 0.00645 1.13306 0.85443 0.19331 0.12331 0.09570 0.67984 0.45590 0.33534 0.27805 0.27698 0.15013 0.06765 0.07145 0.11601 0.14261 0.02707 0.06156 0.03043 0.03791 0.02611 0.04491 0.04580 1.10439 0.88481 0.22961 0.22924 0.17714 0.74211 0.54152 0.54199 0.44464 0.53425 0.32759 0.32271 0.15666 0.12599 -0.00343 0.01937 -0.02738 0.01510 0.00784 0.01459 0.00744 0.00996 0.27080 0.46619 0.00843 0.00877 0.01306 0.00606 0.00315 0.26989 0.46729 0.00893 -0.00309 0.00768 0.00985 0.00437 0.26931 0.46907 -0.00654 0.00120 0.00462 0.00961 0.00761 1.10440 0.88480 0.23593 0.19703 0.20251 0.74331 0.55347 0.48212 0.49191 0.52671 0.34630 0.21128 0.24392 0.11738 -0.00488 -0.00375 -0.01774 0.00981 0.00631 0.01898 0.00952 0.01041 0.26981 0.46802 0.01108 -0.00259 0.00783 0.00978 0.00436 0.27057 0.46513 0.00557 0.01056 0.01279 0.00503 0.00425 0.26930 0.47158 -0.00187 -0.00487 0.00590 0.00441 0.01164 0.26073 0.38917 0.07535 0.10943 0.02771 0.01060 0.00757 0.77754 1.18740 0.89486 1.08793 0.99272 1.06862 -0.10693 -0.06389 -0.10560 -0.07046 1.54336 1.54372 1.54401 0.42636 0.42566 0.42516 0.36727 0.36402 0.36102 0.99870 0.98493 0.97768 0.39432 0.40114 0.40985 0.00233 0.00545 0.00405 0.00239 0.00555 0.77754 1.18740 0.89473 1.08811 0.99671 1.05347 -0.05733 -0.06077 -0.07213 -0.07550 1.54198 1.54539 1.54358 0.42877 0.42238 0.42589 0.38380 0.34909 0.36558 1.02812 0.91447 0.98821 0.45974 0.33126 0.42692 0.00230 0.00278 0.00605 0.00386 0.00568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H Cl Cl -0.386731 -0.245944 0.207047 0.317917 -0.228260 -0.430571 0.270599 0.229418 0.218291 0.277267 0.026734 -0.247553 -0.406137 0.223531 0.235086 0.245110 -0.369738 0.231710 0.226111 0.243899 0.119442 0.150844 0.091927 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 C C C C C C N B C C Cl Cl -0.116132 -0.016526 0.207047 0.317917 -0.009969 -0.153303 0.146176 -0.247553 0.297590 0.331983 0.150844 0.091927 1.00000 178.853 -5.889 160.459 -10.205 -26.821 109.259 167.054 -5.003 155.832 -8.208 -23.076 113.663 -51.2507 -4.9400 -0.0012 0.0009 0.0019 26.4671 47.5377 71.7788 125.4269 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 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|A|A|A|A|A|A|A|A|A 41.5857 65.2896 125.2496 157.5919 162.8373 204.6537 221.5219 252.1384 280.0527 325.6207 347.0124 384.6488 395.7978 430.8021 517.5364 559.2861 569.2749 609.5326 646.5339 766.3469 775.5496 801.9321 900.3350 911.6629 937.8527 951.5011 1011.2169 1027.3627 1052.2731 1077.6796 1088.0893 1126.0664 1166.9935 1192.3804 1205.9618 1230.1292 1252.8687 1289.6049 1306.2613 1340.1689 1446.0359 1464.5213 1465.8548 1494.6527 1498.7038 1501.5844 1507.4424 1520.7316 1529.1525 1552.9852 1642.2715 1686.3799 3086.3297 3099.6818 3185.6305 3198.4593 3202.7162 3213.1747 3215.9341 3219.4794 3230.2528 3237.0690 3378.0404 8.8553 3.9322 2.8280 3.4747 3.7683 1.6138 2.8021 9.1095 2.4554 1.4703 3.2389 5.9698 4.6736 4.1365 3.6123 3.7008 4.6112 3.5250 7.1436 3.4649 4.3078 1.3391 6.0146 1.4503 4.9874 5.6671 1.4411 2.1099 1.3449 1.1488 2.4465 2.7567 1.5734 1.8448 1.1310 2.2488 2.1497 1.7680 2.0809 2.7913 1.1519 1.1896 1.3652 1.0610 1.0651 1.8415 1.2194 1.0538 1.2733 1.5186 5.0259 5.3629 1.0318 1.0322 1.1080 1.1072 1.1079 1.0934 1.1056 1.0925 1.0940 1.0989 1.0782 0.0090 0.0099 0.0261 0.0508 0.0589 0.0398 0.0810 0.3412 0.1135 0.0918 0.2298 0.5204 0.4314 0.4523 0.5701 0.6820 0.8805 0.7716 1.7594 1.1989 1.5266 0.5074 2.8726 0.7102 2.5846 3.0229 0.8682 1.3121 0.8774 0.7861 1.7066 2.0595 1.2624 1.5454 0.9692 2.0049 1.9881 1.7324 2.0920 2.9537 1.4191 1.5033 1.7284 1.3965 1.4096 2.4464 1.6325 1.4358 1.7542 2.1578 7.9865 8.9858 5.7909 5.8431 6.6248 6.6734 6.6955 6.6513 6.7367 6.6718 6.7255 6.7846 7.2493 1.0456 0.6632 0.1179 9.5403 3.4841 0.2664 3.6646 2.9151 3.2209 0.0210 1.2908 0.9837 1.1631 0.0861 5.2801 40.0572 2.6282 4.7815 23.1225 7.3373 13.5401 51.2053 131.4692 6.5144 293.3745 167.6460 2.2048 19.4362 0.3921 4.0717 2.0018 14.7770 27.5810 4.0635 2.3948 170.3016 180.1540 12.7096 11.1516 28.7291 1.7869 5.6752 26.4296 2.6050 27.3494 12.7035 17.2581 27.7321 20.7904 51.6756 12.3153 103.1733 2.0008 3.4311 2.7773 1.1658 1.9753 1.0619 1.8577 1.4354 0.2951 2.1093 467.7462 0.01 0.02 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.03 0.12 0.02 0.04 0.14 0.02 0.02 0.08 0.00 -0.01 -0.03 0.01 0.04 0.16 0.03 0.06 0.21 -0.03 -0.01 -0.10 0.00 -0.00 0.01 -0.08 -0.17 -0.14 -0.09 -0.20 -0.14 -0.11 -0.19 -0.24 -0.08 -0.24 -0.05 -0.03 0.11 -0.24 -0.01 0.06 -0.34 -0.02 0.15 -0.30 -0.03 0.22 -0.18 -0.02 0.00 -0.08 0.10 0.16 0.26 -0.06 -0.16 -0.19 0.02 0.07 0.16 0.03 0.09 0.24 0.02 0.05 0.12 -0.00 -0.01 -0.05 -0.02 -0.06 -0.21 -0.01 -0.02 -0.11 0.03 0.11 0.28 0.05 0.14 0.40 -0.04 -0.12 -0.42 -0.03 -0.06 -0.23 -0.00 0.01 0.01 0.00 0.01 0.04 0.11 0.04 -0.01 0.15 0.16 -0.08 0.22 -0.04 -0.00 0.05 0.03 0.00 -0.13 -0.03 0.06 -0.21 0.06 0.11 -0.17 -0.15 0.10 -0.08 -0.03 0.04 0.01 0.04 0.09 -0.02 0.01 0.00 0.02 -0.07 -0.10 -0.01 -0.03 -0.09 -0.00 -0.01 -0.04 0.01 0.02 0.06 0.02 0.04 0.12 0.02 0.03 0.08 -0.00 -0.00 -0.03 -0.03 -0.06 -0.19 -0.01 -0.03 -0.09 0.03 0.04 0.09 -0.01 -0.02 -0.07 0.02 0.03 0.11 0.00 0.01 0.02 0.15 -0.15 -0.00 0.23 0.08 -0.09 0.33 -0.38 -0.16 -0.02 -0.30 0.17 -0.15 0.16 -0.03 -0.21 0.18 -0.10 -0.19 0.08 -0.12 -0.14 0.30 0.03 0.04 0.06 0.24 -0.03 -0.03 -0.05 0.02 -0.00 -0.02 -0.08 -0.01 -0.05 -0.07 -0.02 0.04 -0.04 -0.03 0.07 -0.02 -0.02 0.04 -0.02 0.01 -0.02 -0.05 0.00 -0.08 -0.12 -0.00 -0.10 -0.08 -0.02 0.07 0.00 0.02 -0.03 -0.06 0.00 -0.15 0.04 -0.08 -0.00 -0.04 -0.00 0.05 0.03 -0.08 0.01 0.16 0.26 0.07 0.25 -0.33 -0.15 -0.31 -0.16 0.09 0.25 -0.07 -0.03 0.24 -0.11 -0.14 0.29 -0.02 0.12 0.36 -0.06 -0.07 0.01 -0.17 -0.06 -0.11 0.09 0.03 0.09 0.04 -0.03 -0.03 0.04 0.13 -0.06 -0.06 -0.08 -0.06 -0.09 -0.15 -0.03 -0.07 -0.09 -0.02 0.00 0.01 -0.01 0.07 0.17 -0.03 0.10 0.26 -0.08 -0.09 -0.14 0.02 0.02 -0.00 0.01 0.13 0.32 0.03 -0.07 0.01 -0.04 -0.02 -0.10 0.23 -0.03 -0.05 0.30 0.17 -0.14 0.43 -0.18 -0.03 0.12 -0.07 -0.01 -0.09 -0.13 0.06 -0.06 -0.10 0.18 -0.10 -0.14 -0.01 -0.18 -0.18 0.08 0.04 -0.08 0.12 0.01 0.06 0.01 -0.00 0.07 -0.00 -0.05 0.02 -0.01 -0.05 -0.01 0.00 -0.01 -0.03 0.01 0.02 -0.01 -0.00 0.03 0.02 0.01 -0.01 0.05 -0.00 -0.08 0.04 -0.03 -0.06 -0.02 0.01 0.05 0.04 0.03 -0.01 0.08 -0.00 0.02 -0.00 -0.00 -0.01 -0.04 0.03 0.04 -0.01 -0.01 -0.13 -0.44 -0.10 -0.25 0.33 0.21 0.48 0.11 -0.12 -0.04 0.01 -0.02 0.17 -0.10 0.11 -0.01 0.19 -0.28 -0.31 -0.03 0.08 0.03 0.01 0.03 -0.07 0.00 0.01 0.09 -0.01 -0.01 -0.06 0.08 -0.02 -0.07 0.00 -0.07 0.00 -0.04 -0.05 0.03 -0.01 -0.04 0.04 0.06 -0.02 -0.01 0.12 0.02 -0.09 0.11 -0.01 -0.11 -0.03 -0.09 0.09 0.08 -0.04 -0.00 0.18 0.06 -0.03 0.04 -0.03 0.02 -0.08 0.02 -0.12 0.04 -0.01 -0.04 0.25 0.09 -0.00 -0.12 -0.14 -0.36 -0.01 0.04 -0.11 -0.01 0.02 -0.44 0.20 -0.07 -0.18 -0.33 0.32 0.23 0.05 -0.09 -0.02 0.10 -0.06 0.00 -0.05 0.04 0.14 -0.04 0.02 -0.16 0.05 -0.01 -0.14 0.06 0.09 -0.11 0.04 0.06 -0.16 0.01 0.08 -0.17 0.04 0.03 -0.20 0.02 -0.07 -0.16 0.03 -0.05 -0.15 0.07 0.15 -0.15 0.06 0.04 -0.21 -0.02 -0.15 -0.07 -0.07 0.07 -0.04 0.09 -0.05 -0.05 -0.12 0.05 -0.08 -0.19 0.02 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