Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 init 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=300NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 191.8093 0 1 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;22/E:(1,2)(10,11);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s11;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4311;4.5789,2.6105,-.2562;6.1376,-.6894,-1.077;5.7275,-.1718,-1.9447;7.2252,-.5835,-1.0846;5.8858,-1.7561,-1.1521;6.1453,-.6932,1.3547;5.9096,-1.7629,1.432;7.232,-.579,1.3542;5.7382,-.1808,2.2277;5.601,-.0867,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.914,3.0456,-2.0437;4.2341,4.0381,.9014; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Cl-TS1.log NProcShared=64 Mem=60GB Chk=Me_Cl-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=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-TS1 init DZ Add virtual bond connecting atoms H21 and B11 Dist= 2.72D+00. The following ModRedundant input section has been read: B 11 21 F B 21 22 F B 20 22 F 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 R24 R25 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 22 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.4402 1.87 1.87 1.0904 1.0928 1.0986 1.4624 1.0981 1.0927 1.0911 1.4606 1.6043 0.8501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen 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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9745 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0083 120.2598 122.1791 116.4086 121.4123 110.1809 114.6618 115.041 101.5784 95.8197 116.5623 108.8315 108.6814 109.2731 108.7631 109.3306 111.9086 108.3811 108.7287 112.5178 108.8011 109.0798 109.2643 113.2063 114.2503 112.5946 93.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 12 -179.9235 0.2215 0.3314 -179.5236 -179.9603 0.0789 -0.2151 179.8241 -0.0586 178.4894 179.796 -1.656 -0.1648 -179.9036 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 -85.1955 54.0577 -20.5684 93.2636 -127.4832 0.4499 -179.5695 -179.8119 0.1686 -106.5399 122.7963 73.4785 -57.1853 22.5241 -99.4199 141.9139 50.7595 -177.7538 169.7747 -58.7386 -69.6623 61.8244 69.7839 -61.1791 -169.9112 59.1258 -51.0865 177.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00609 0.00863 0.01063 0.01344 0.01659 0.02143 0.02189 0.02207 0.02217 0.02223 0.02228 0.02504 0.02992 0.05759 0.07295 0.07393 0.07606 0.07657 0.08067 0.11945 0.14607 0.15380 0.15995 0.16000 0.16000 0.16000 0.16001 0.16022 0.16069 0.16078 0.16282 0.16909 0.18588 0.20181 0.20969 0.21450 0.21981 0.22490 0.23325 0.23817 0.24475 0.26620 0.33827 0.33886 0.34490 0.34501 0.34696 0.34782 0.35256 0.35332 0.35420 0.35480 0.36446 0.36511 0.37239 0.39446 0.42406 0.44437 0.46451 0.47330 0.47396 0.55442 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.18404748e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 2.05078 2.62695 2.63331 2.64497 2.05258 2.62666 2.05085 2.64891 3.00145 2.63297 2.05193 2.73400 2.72160 3.47292 3.45586 2.06149 2.06525 2.07516 2.77489 2.07426 2.06509 2.06227 2.76746 3.03164 1.60641 2.09311 2.09468 2.09537 2.11577 2.08682 2.08057 2.09247 2.09899 2.09172 2.05361 2.11653 2.11299 2.08656 2.09707 2.09953 2.12252 2.03611 2.12454 1.93232 2.01762 2.02330 1.76913 1.68285 1.98725 1.90173 1.90531 1.90662 1.90355 1.90463 1.94161 1.89155 1.90256 1.95877 1.90272 1.89969 1.90782 1.97130 1.99972 1.96414 1.64222 -3.13937 0.01064 0.00854 -3.12463 -3.13912 0.00265 -0.00385 3.13792 -0.00341 3.12633 3.12979 -0.02366 -0.00576 -3.14113 3.13565 0.00029 -0.00643 -3.14139 -3.13619 0.01203 2.69698 -1.58772 0.80387 -0.45687 1.54162 -2.34998 0.01105 -3.13750 -3.13678 -0.00215 -1.76850 2.23460 1.37973 -0.90036 0.49759 -1.65221 2.60699 0.89537 -3.08997 2.97288 -1.01246 -1.20921 1.08863 1.24805 -1.03552 -2.94148 1.05814 -0.86497 3.13465 0.00000 0.00003 0.00007 -0.00003 -0.00000 0.00005 -0.00000 -0.00036 -0.00025 -0.00002 0.00000 0.00002 -0.00444 -0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.01074 0.00532 0.00000 0.00001 -0.00001 -0.00013 0.00006 0.00007 0.00001 -0.00000 -0.00000 0.00016 0.00046 -0.00062 -0.00009 0.00005 0.00003 0.00005 -0.00043 0.00038 -0.00047 0.00009 0.00003 0.00011 0.00023 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00000 0.00002 0.00008 -0.00005 0.00008 0.00009 -0.00004 0.00009 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00005 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00006 0.00002 0.00001 -0.00002 -0.00000 -0.00033 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00006 -0.00009 0.00015 0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00010 0.00000 -0.00022 -0.00006 0.00011 0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00008 0.00002 -0.00004 0.00010 0.00011 -0.00010 0.00008 -0.00014 -0.00010 -0.00012 -0.00006 -0.00009 -0.00008 -0.00005 0.00014 0.00017 0.00006 -0.00003 0.00008 -0.00001 0.00007 0.00009 0.00004 0.00006 0.00063 0.00040 0.00070 0.00066 0.00044 0.00074 -0.00006 -0.00008 0.00002 0.00000 0.00008 0.00019 0.00009 0.00021 -0.00071 -0.00069 -0.00073 -0.00020 -0.00028 -0.00019 -0.00027 -0.00017 -0.00025 0.00025 0.00038 0.00025 0.00039 0.00026 0.00039 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00012 -0.00010 -0.00001 0.00000 0.00002 0.00000 -0.00013 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00001 0.00008 -0.00003 -0.00005 -0.00001 0.00006 -0.00005 -0.00003 -0.00008 0.00010 0.00010 0.00005 -0.00034 0.00009 0.00018 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00009 0.00001 0.00004 -0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00032 -0.00021 0.00009 -0.00021 0.00008 0.00013 0.00008 0.00013 0.00008 0.00017 -0.00005 -0.00013 -0.00035 -0.00002 0.00004 0.00003 0.00009 -0.00005 -0.00025 0.00017 -0.00003 -0.00005 0.00016 -0.00015 -0.00027 -0.00006 -0.00037 -0.00003 0.00018 -0.00008 0.00012 0.00003 -0.00006 -0.00017 -0.00026 -0.00001 -0.00017 -0.00027 -0.00012 -0.00006 -0.00010 -0.00004 -0.00007 -0.00001 0.00025 0.00017 0.00029 0.00020 0.00029 0.00020 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00007 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00046 0.00002 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00005 -0.00000 -0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00002 -0.00000 0.00002 -0.00012 0.00010 0.00001 0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00009 0.00015 -0.00034 -0.00013 0.00012 0.00013 -0.00001 -0.00008 -0.00002 -0.00004 0.00010 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00041 -0.00010 -0.00001 -0.00014 -0.00005 0.00003 -0.00004 0.00007 -0.00000 0.00009 -0.00009 0.00001 -0.00018 0.00004 0.00001 0.00011 0.00009 0.00002 -0.00016 0.00021 0.00003 0.00058 0.00057 0.00055 0.00039 0.00038 0.00036 -0.00009 0.00010 -0.00006 0.00013 0.00010 0.00013 -0.00008 -0.00006 -0.00072 -0.00086 -0.00100 -0.00031 -0.00034 -0.00028 -0.00031 -0.00024 -0.00026 0.00050 0.00055 0.00054 0.00059 0.00054 0.00059 2.05079 2.62696 2.63331 2.64499 2.05258 2.62667 2.05085 2.64885 3.00141 2.63298 2.05194 2.73401 2.72160 3.47246 3.45589 2.06151 2.06527 2.07518 2.77487 2.07428 2.06511 2.06227 2.76742 3.03164 1.60641 2.09307 2.09472 2.09537 2.11576 2.08676 2.08064 2.09246 2.09901 2.09172 2.05363 2.11641 2.11309 2.08657 2.09712 2.09947 2.12252 2.03608 2.12457 1.93241 2.01777 2.02297 1.76900 1.68297 1.98738 1.90171 1.90522 1.90660 1.90351 1.90472 1.94166 1.89157 1.90252 1.95876 1.90271 1.89971 1.90783 1.97125 1.99973 1.96415 1.64264 -3.13946 0.01063 0.00841 -3.12468 -3.13909 0.00261 -0.00378 3.13792 -0.00332 3.12623 3.12980 -0.02383 -0.00572 -3.14111 3.13576 0.00037 -0.00640 -3.14155 -3.13598 0.01206 2.69756 -1.58715 0.80443 -0.45648 1.54199 -2.34961 0.01097 -3.13740 -3.13684 -0.00202 -1.76840 2.23472 1.37965 -0.90041 0.49688 -1.65307 2.60599 0.89506 -3.09031 2.97260 -1.01277 -1.20945 1.08837 1.24855 -1.03497 -2.94094 1.05873 -0.86442 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.001279 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.786399e-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 R24 R25 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 22 1.0852 1.3901 1.3935 1.3997 1.0862 1.39 1.0853 1.4017 1.5883 1.3933 1.0858 1.4468 1.4402 1.8378 1.8288 1.0909 1.0929 1.0981 1.4684 1.0977 1.0928 1.0913 1.4645 1.6043 0.8501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0044|-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 = -0.0107|-DE/DX = 0.0053 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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9266 120.0166 120.0559 121.2247 119.5659 119.2076 119.89 120.2632 119.8469 117.663 121.268 121.0654 119.5512 120.1535 120.2944 121.6117 116.6603 121.7269 110.714 115.601 115.9266 101.3635 96.4203 113.861 108.9609 109.166 109.2412 109.0656 109.1272 111.2459 108.3776 109.0089 112.2292 109.0181 108.8443 109.3098 112.9469 114.5757 112.5368 94.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 -179.8726 0.6099 0.4895 -179.028 -179.8583 0.1519 -0.2207 179.7895 -0.1953 179.1255 179.3239 -1.3553 -0.33 -179.9733 179.6598 0.0165 -0.3682 -179.9885 -179.6904 0.6893 154.5258 -90.9695 46.0585 -26.1765 88.3282 -134.6438 0.6332 -179.7657 -179.724 -0.1229 -101.3276 128.0331 79.0525 -51.5867 28.5101 -94.6649 149.3698 51.3009 -177.0425 170.3335 -58.0098 -69.2827 62.374 71.508 -59.3309 -168.5342 60.6269 -49.559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 (5D, 7F) 1 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 17 No pseudopotential on this center. 24 17 No pseudopotential on this center. 24 24 24 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 0 191.8093 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236 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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|24 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 0.53222 0.31754 0.00750 0.00193 0.00258 1.99655 0.67938 0.74767 0.75258 0.56100 0.49158 0.25243 0.17531 0.42031 0.00300 0.00257 0.00604 0.01303 0.01020 1.99656 0.68033 0.75196 0.74894 0.55311 0.51375 0.19931 0.26978 0.41502 0.00280 0.00583 0.00314 0.01159 0.01255 1.99652 0.67980 0.75211 0.74802 0.55904 0.50601 0.21040 0.24160 0.41740 0.00285 0.00533 0.00385 0.01042 0.01273 1.99682 0.67503 0.76036 0.75133 0.55915 0.49327 0.13861 0.13832 0.38729 0.00275 0.00511 0.00432 0.00974 0.00955 0.53039 0.31677 0.00269 0.00687 0.00259 1.99653 0.67745 0.75843 0.73721 0.57595 0.47757 0.18956 0.23403 0.43082 0.00281 0.00602 0.00320 0.00993 0.01207 0.53224 0.31602 0.00390 0.00546 0.00268 1.99664 0.67816 0.66007 0.77174 0.60730 0.41310 0.08616 0.15612 0.40937 0.00414 0.00636 0.00717 0.01920 0.01854 0.53008 0.32664 0.00279 0.00664 0.00284 1.99668 0.53989 0.42657 0.54555 0.44791 0.46881 0.20209 0.20034 0.16973 0.02095 0.01782 0.02118 0.01503 0.01754 1.99642 0.65778 0.72100 0.71834 0.64631 0.56968 0.32790 0.32374 0.21002 0.01104 0.00715 0.01045 0.01186 0.00305 0.52370 0.29914 0.00274 0.00366 0.00479 0.52811 0.31297 0.00699 0.00222 0.00162 0.52640 0.32846 0.00234 0.00668 0.00177 1.99636 0.65669 0.72163 0.70782 0.65950 0.56865 0.33139 0.30313 0.23054 0.01117 0.00724 0.00926 0.01290 0.00324 0.52694 0.32734 0.00231 0.00689 0.00170 0.52771 0.31057 0.00693 0.00219 0.00170 0.52667 0.30231 0.00283 0.00274 0.00528 1.99726 0.75114 0.78857 0.94149 0.76219 0.87981 0.39713 0.61193 0.36911 0.00965 0.00924 0.00867 0.00863 0.00481 0.54972 0.37583 0.00265 0.00663 0.00137 0.42965 0.35161 0.00148 0.02064 0.00054 1.99967 1.99688 1.99205 1.99207 1.98982 1.37849 1.27258 1.28785 1.09078 0.55597 0.62520 0.61884 0.34987 0.00847 0.00380 0.00308 0.00025 0.00047 1.99967 1.99685 1.99197 1.99041 1.99156 1.37891 1.27037 1.14489 1.23609 0.55757 0.62199 0.42875 0.54825 0.00178 0.00115 0.00641 0.00424 0.00312 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.138235 -0.111651 -0.164673 -0.146085 0.068354 0.140692 -0.111583 0.139704 0.165941 0.131006 -0.090091 -0.214741 0.165967 0.148104 0.134358 -0.219504 0.134811 0.150907 0.160159 -0.539644 0.063793 0.196091 -0.166154 -0.173993 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.378037 -0.371217 -0.340554 -0.329951 -0.325731 0.047729 0.057508 0.098902 0.145324 0.158271 2.137266 2.399232 1.512096 1.320252 1.495600 1.406076 1.380924 1.381127 1.694172 0.951316 1.307735361244D+03 1.4639 -6.6703 1.8329 7.0707 -62.0016 -104.1987 -90.7222 -30.6638 10.1778 2.4525 23.6392 -18.5579 -5.0813 -30.6638 10.1778 2.4525 -869.4846 -396.3254 42.0378 -449.2126 -242.6510 68.6211 -375.4152 -117.2011 21.4962 17.9865 -8726.3568 -2889.7659 -610.7603 -1968.6481 539.2320 -1721.8965 175.7233 259.0727 177.0062 -2554.6251 -1870.6112 -573.2641 160.7186 131.4138 -512.4743 0 -1311.9638063 3.44E-9 0.002492 17.5751935,-13.7973477,-3.7778457,-22.7977689,7.5669803,1.8233796 C01 [X(C8H12B1Cl2N1)] 0.575958 -2.6242784 0.721118 -0.000002992 0.000004610 0.000001012 0.000002229 -0.000004331 0.000003705 -0.000003731 0.000020837 -0.000020067 -0.000005138 0.000000152 -0.000007866 0.000022270 -0.000032467 0.000045015 -0.000006131 -0.000002542 0.000005074 -0.000014969 -0.000000335 -0.000004477 0.000000266 0.000000020 -0.000000605 -0.000020459 0.000029719 0.000009756 0.000008322 0.000000866 -0.000003313 0.004009941 -0.000645633 0.001821517 -0.000006137 0.000008956 0.000026692 -0.000006308 0.000002507 -0.000008516 0.000006856 -0.000001792 -0.000008469 0.000002125 -0.000002651 -0.000008253 -0.000005619 0.000018898 -0.000007586 -0.000002519 -0.000005505 -0.000003714 0.000003473 0.000005201 0.000002970 -0.000003164 -0.000005743 0.000000053 0.001569869 0.010881395 0.000593307 -0.003792363 0.005676753 -0.001469082 -0.001718530 -0.015911647 -0.001052695 -0.000014716 -0.000010852 0.000079259 -0.000022574 -0.000026415 0.000006285 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;22/E:(1,2)(10,11);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s11;/rC:.3267,.4732,.0915;1.4043,.3466,.109;2.2349,1.4463,-.073;1.9544,-.916,.3212;3.6282,1.3136,-.0582;1.7977,2.4293,-.222;3.3351,-1.0748,.3461;1.3091,-1.7763,.4671;4.1578,.0327,.151;3.7683,-2.0567,.5107;4.5781,2.5659,-.2864;6.1438,-.6014,-1.0978;5.7413,-.0224,-1.9301;7.2319,-.4996,-1.0878;5.8838,-1.6594,-1.2355;6.1486,-.7628,1.336;5.944,-1.8411,1.322;7.2315,-.6177,1.3548;5.7161,-.3307,2.24;5.6001,-.0795,.1625;5.861,2.3517,.3321;5.8268,1.5061,.2512;5.0653,2.8858,-2.0293;4.1489,4.0764,.6509; Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 prefreq DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 0 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:12,16,2,4,3,7,5,9,11,23,24,20;22/E:(1,2)(10,11);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s11;/rC:.3267,.4732,.0915;1.4043,.3466,.109;2.2349,1.4463,-.073;1.9544,-.916,.3212;3.6282,1.3136,-.0582;1.7977,2.4293,-.222;3.3351,-1.0748,.3461;1.3091,-1.7763,.4671;4.1578,.0327,.151;3.7683,-2.0567,.5107;4.5781,2.5659,-.2864;6.1438,-.6014,-1.0978;5.7413,-.0224,-1.9301;7.2319,-.4996,-1.0878;5.8838,-1.6594,-1.2355;6.1486,-.7628,1.336;5.944,-1.8411,1.322;7.2315,-.6177,1.3548;5.7161,-.3307,2.24;5.6001,-.0795,.1625;5.861,2.3517,.3321;5.8268,1.5061,.2512;5.0653,2.8858,-2.0293;4.1489,4.0764,.6509; NProcShared=64 Mem=60GB OldChk=Me_Cl-TS1_init_DZ.chk Chk=Me_Cl-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 Me_Cl-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Cl-TS1_prefreq_DZ.chk" Charge = 0 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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0852 1.3901 1.3935 1.3997 1.0862 1.39 1.0853 1.4017 1.5883 1.3933 1.0858 1.4468 1.4402 1.8378 1.8288 1.0909 1.0929 1.0981 1.4684 1.0977 1.0928 1.0913 1.4645 0.8501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9266 120.0166 120.0559 121.2247 119.5659 119.2076 119.89 120.2632 119.8469 117.663 121.268 121.0654 119.5512 120.1535 120.2944 121.6117 116.6603 121.7269 110.714 115.601 115.9266 101.3635 96.4203 113.861 108.9609 109.166 109.2412 109.0656 109.1272 111.2459 108.3776 109.0089 112.2292 109.0181 108.8443 109.3098 112.9469 114.5757 112.5368 94.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 12 -179.8726 0.6099 0.4895 -179.028 -179.8583 0.1519 -0.2207 179.7895 -0.1953 179.1255 179.3239 -1.3553 -0.33 -179.9733 179.6598 0.0165 -0.3682 -179.9885 -179.6904 0.6893 154.5258 -90.9695 46.0585 -26.1765 88.3282 -134.6438 0.6332 -179.7657 -179.724 -0.1229 -101.3276 128.0331 79.0525 -51.5867 28.5101 -94.6649 149.3698 51.3009 -177.0425 170.3335 -58.0098 -69.2827 62.374 71.508 -59.3309 -168.5342 60.6269 -49.559 179.6021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.08803 0.00376 0.00456 0.00614 0.00791 0.01617 0.01796 0.01849 0.02084 0.02260 0.02546 0.02655 0.02836 0.02945 0.03077 0.04151 0.04780 0.06237 0.06265 0.06306 0.06306 0.08131 0.08883 0.11069 0.11268 0.11901 0.12446 0.12764 0.13042 0.13155 0.13968 0.15559 0.16144 0.17321 0.17678 0.18054 0.18155 0.18709 0.19125 0.19661 0.20493 0.20663 0.21135 0.24149 0.25188 0.26270 0.32888 0.33256 0.34357 0.34572 0.34853 0.35157 0.35488 0.36405 0.36567 0.36602 0.36793 0.36867 0.37633 0.38516 0.43159 0.47289 0.48756 0.51888 0.53930 0.67095 Angle between NR and scaled steps= 17.64 degrees. Angle between quadratic step and forces= 36.20 degrees. 1 2 3 4 0.12716009 0.01094704 0.00009229 0.00000004 0.00467115 0.00026831 0.00026363 0.00026363 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 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 2.05078 2.62695 2.63331 2.64497 2.05258 2.62666 2.05085 2.64891 3.00145 2.63297 2.05193 2.73400 2.72160 3.47292 3.45586 2.06149 2.06525 2.07516 2.77489 2.07426 2.06509 2.06227 2.76746 1.60641 2.09311 2.09468 2.09537 2.11577 2.08682 2.08057 2.09247 2.09899 2.09172 2.05361 2.11653 2.11299 2.08656 2.09707 2.09953 2.12252 2.03611 2.12454 1.93232 2.01762 2.02330 1.76913 1.68285 1.98725 1.90173 1.90531 1.90662 1.90355 1.90463 1.94161 1.89155 1.90256 1.95877 1.90272 1.89969 1.90782 1.97130 1.99972 1.96414 1.64222 -3.13937 0.01064 0.00854 -3.12463 -3.13912 0.00265 -0.00385 3.13792 -0.00341 3.12633 3.12979 -0.02366 -0.00576 -3.14113 3.13565 0.00029 -0.00643 -3.14139 -3.13619 0.01203 2.69698 -1.58772 0.80387 -0.45687 1.54162 -2.34998 0.01105 -3.13750 -3.13678 -0.00215 -1.76850 2.23460 1.37973 -0.90036 0.49759 -1.65221 2.60699 0.89537 -3.08997 2.97288 -1.01246 -1.20921 1.08863 1.24805 -1.03552 -2.94148 1.05814 -0.86497 3.13465 0.00000 0.00103 0.00275 -0.00166 -0.00000 0.00172 -0.00000 -0.01207 -0.00944 -0.00105 0.00000 0.00071 -0.00447 -0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.01600 0.00011 0.00012 -0.00023 -0.00476 0.00237 0.00239 0.00048 -0.00024 -0.00024 0.00593 0.01884 -0.02476 -0.00334 0.00168 0.00166 0.00192 -0.01565 0.01373 -0.02074 0.00294 0.00369 0.00519 0.00902 -0.00132 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 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0.00042 -0.00242 0.00487 0.01450 0.00024 0.00987 0.02499 -0.00367 0.00334 0.02941 0.00075 0.00776 -0.00080 -0.01186 0.00203 -0.00902 -0.00059 0.00229 0.00928 0.01217 0.00807 0.02808 -0.00127 0.00033 -0.00251 0.00112 -0.00171 0.00030 -0.00254 0.00097 0.00110 0.00097 0.00110 0.00165 0.00178 2.05084 2.63010 2.63976 2.63889 2.05187 2.62835 2.05035 2.62822 2.98947 2.62602 2.05221 2.74712 2.67993 3.48525 3.47539 2.05940 2.06421 2.06890 2.78640 2.06775 2.06404 2.06139 2.77713 1.81848 2.09237 2.09092 2.09988 2.10117 2.09607 2.08593 2.09698 2.09724 2.08896 2.06008 2.19627 2.02681 2.06718 2.10486 2.11113 2.14099 1.97691 2.16516 1.83405 2.02825 2.01785 1.79429 1.75291 1.98762 1.90350 1.91052 1.90584 1.90844 1.90312 1.93217 1.89671 1.90790 1.94909 1.90435 1.89912 1.90620 1.97442 1.99735 1.96163 1.69093 -3.13740 0.01038 0.01090 -3.12451 -3.13685 0.00189 -0.00195 3.13678 -0.00908 3.12454 3.12636 -0.02320 -0.00836 3.13662 3.13607 -0.00213 -0.00155 -3.12689 -3.13595 0.02190 2.72197 -1.59139 0.80721 -0.42745 1.54237 -2.34221 0.01025 3.13382 -3.13474 -0.01117 -1.76909 2.23689 1.38901 -0.88819 0.50567 -1.62414 2.60572 0.89570 -3.09248 2.97401 -1.01418 -1.20891 1.08609 1.24902 -1.03442 -2.94051 1.05924 -0.86332 3.13643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.024764 0.004859 0.822403 0.134510 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.440134e-02 (5D, 7F) 1 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 17 No pseudopotential on this center. 24 17 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.085227 0.000000 2.148351 1.390125 0.000000 2.152330 1.393486 2.411356 0.000000 3.410108 2.430796 1.399657 2.813654 0.000000 2.467504 2.145296 1.086178 3.392816 2.150009 0.000000 3.392911 2.409206 2.782398 1.389970 2.440007 3.868486 0.000000 2.483315 2.154973 3.396176 1.085262 3.898916 4.289657 2.147394 0.000000 3.856807 2.771586 2.397017 2.404921 1.401745 3.384230 1.393309 3.389257 0.000000 4.292045 3.394958 3.868225 2.151122 3.420863 4.954308 1.085834 2.475522 2.155618 0.000000 4.753604 3.892900 2.605659 4.401898 1.588297 2.784487 3.898686 5.487152 2.604857 4.760249 0.000000 6.033943 4.981734 4.530183 4.434335 3.328118 5.370401 3.193374 5.215672 2.430214 3.216815 3.625180 0.000000 5.800896 4.806562 4.230855 4.495223 3.123145 4.947754 3.475352 5.335401 2.615617 3.740095 3.279340 1.090892 0.000000 7.072440 6.009065 5.457649 5.478154 4.163467 6.233694 4.191869 6.255126 3.356819 4.120173 4.133102 1.092884 1.777413 0.000000 6.098398 5.088900 4.930580 4.291337 3.913103 5.868637 3.055959 4.882594 2.786510 2.771653 4.523153 1.098130 1.783961 1.784469 0.000000 6.080372 5.024323 4.709733 4.317844 3.550640 5.616667 2.998805 5.020175 2.449534 2.832114 4.022284 2.439131 3.373628 2.667884 2.736185 0.000000 6.198788 5.183242 5.148805 4.215916 4.149680 6.149198 2.888967 4.713500 2.841304 2.332007 4.886164 2.726175 3.731598 3.043879 2.564655 1.097650 0.000000 7.103751 6.036400 5.591480 5.385613 4.325541 6.426313 4.050753 6.099587 3.364553 3.844074 4.457575 2.683038 3.655947 2.445466 3.100222 1.092800 1.776346 0.000000 5.857352 4.857093 4.541603 4.263156 3.513466 5.388249 3.132081 4.965330 2.631433 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5.280691 6.220113 5.659778 4.940015 4.429071 2.451042 3.095416 3.072610 0.000000 0.8266496 0.5574218 0.4345542 1 -1311.96380626 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=857713936. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.29D-14 1.33D-09 XBig12= 7.21D+01 3.63D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.29D-14 1.33D-09 XBig12= 5.16D+00 3.32D-01. 72 vectors produced by pass 2 Test12= 1.29D-14 1.33D-09 XBig12= 9.71D-02 4.77D-02. 72 vectors produced by pass 3 Test12= 1.29D-14 1.33D-09 XBig12= 9.24D-04 4.38D-03. 72 vectors produced by pass 4 Test12= 1.29D-14 1.33D-09 XBig12= 4.98D-06 2.73D-04. 72 vectors produced by pass 5 Test12= 1.29D-14 1.33D-09 XBig12= 2.41D-08 1.58D-05. 63 vectors produced by pass 6 Test12= 1.29D-14 1.33D-09 XBig12= 1.23D-10 1.15D-06. 9 vectors produced by pass 7 Test12= 1.29D-14 1.33D-09 XBig12= 5.36D-13 6.43D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.33D-09 XBig12= 2.26D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 507 with 75 vectors. Isotropic polarizability for W= 0.000000 139.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.378037 -0.371217 -0.340554 -0.329951 -0.325731 0.047729 0.057508 0.098902 0.145324 0.158271 2.137267 2.399232 1.512097 1.320252 1.495600 1.406076 1.380924 1.381127 1.694172 0.951316 1.307735360656D+03 PT15940.100S 2021-03-24T16:53:35.000 -10.33103 -10.30886 -10.30764 -10.30430 -10.30317 -10.29446 -9.55749 -9.55607 -7.30304 -7.30156 -7.29683 -7.29625 -7.29538 -7.29496 -6.93583 -1.06825 -0.95892 -0.92768 -0.89088 -0.85636 -0.85210 -0.82902 -0.76179 -0.72401 -0.68203 -0.65381 -0.62113 -0.58672 -0.56863 -0.56402 -0.53682 -0.52890 -0.51917 -0.49949 -0.49661 -0.48636 -0.48308 -0.47249 -0.45157 -0.44271 -0.43187 -0.40785 -0.38829 -0.37804 -0.37122 -0.34055 -0.32995 -0.32573 0.04773 0.05751 0.09890 0.14532 0.15827 0.17686 0.18023 0.20827 0.21091 0.22411 0.22608 0.22890 0.24195 0.25185 0.25675 0.26656 0.27193 0.28939 0.31737 0.32011 0.33053 0.37772 0.39198 0.40630 0.43398 0.45975 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0.12559 0.57197 -0.02574 -0.08974 0.27184 0.03158 -0.02353 0.03437 0.01232 0.04700 0.00065 0.51163 0.02126 0.00313 -0.00176 0.00049 -0.00004 0.00069 -0.01221 0.00398 -0.02239 0.00679 0.00724 -0.00068 0.00220 -0.00036 -0.00095 -0.00013 -0.00272 0.00212 -0.02860 -0.00831 0.00656 -0.00459 -0.00968 0.00160 -0.00098 0.00262 -0.00405 0.00409 -0.00176 0.07079 0.00351 0.00472 -0.00023 -0.00293 -0.00048 -0.00243 -0.01490 -0.00021 0.00135 -0.02213 0.00168 0.00376 0.00242 0.00162 0.00272 0.00159 -0.00577 -0.00244 -0.04723 -0.01417 0.01091 1 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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|24 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 0.53222 0.31754 0.00750 0.00193 0.00258 1.99655 0.67938 0.74767 0.75258 0.56100 0.49158 0.25243 0.17531 0.42031 0.00300 0.00257 0.00604 0.01303 0.01020 1.99656 0.68033 0.75196 0.74894 0.55311 0.51375 0.19931 0.26978 0.41502 0.00280 0.00583 0.00314 0.01159 0.01255 1.99652 0.67980 0.75211 0.74802 0.55904 0.50601 0.21040 0.24160 0.41740 0.00285 0.00533 0.00385 0.01042 0.01273 1.99682 0.67503 0.76036 0.75133 0.55915 0.49327 0.13861 0.13832 0.38729 0.00275 0.00511 0.00432 0.00974 0.00955 0.53039 0.31677 0.00269 0.00687 0.00259 1.99653 0.67745 0.75843 0.73721 0.57595 0.47757 0.18956 0.23403 0.43082 0.00281 0.00602 0.00320 0.00993 0.01207 0.53224 0.31602 0.00390 0.00546 0.00268 1.99664 0.67816 0.66007 0.77174 0.60730 0.41310 0.08616 0.15612 0.40937 0.00414 0.00636 0.00717 0.01920 0.01854 0.53008 0.32664 0.00279 0.00664 0.00284 1.99668 0.53989 0.42657 0.54555 0.44791 0.46881 0.20209 0.20034 0.16973 0.02095 0.01782 0.02118 0.01503 0.01754 1.99642 0.65778 0.72100 0.71834 0.64631 0.56968 0.32790 0.32374 0.21002 0.01104 0.00715 0.01045 0.01186 0.00305 0.52370 0.29914 0.00274 0.00366 0.00479 0.52811 0.31297 0.00699 0.00222 0.00162 0.52640 0.32846 0.00234 0.00668 0.00177 1.99636 0.65669 0.72163 0.70782 0.65950 0.56865 0.33139 0.30313 0.23054 0.01117 0.00724 0.00926 0.01290 0.00324 0.52694 0.32734 0.00231 0.00689 0.00170 0.52771 0.31057 0.00693 0.00219 0.00170 0.52667 0.30231 0.00283 0.00274 0.00528 1.99726 0.75114 0.78857 0.94149 0.76219 0.87981 0.39713 0.61193 0.36911 0.00965 0.00924 0.00867 0.00863 0.00481 0.54972 0.37583 0.00265 0.00663 0.00137 0.42965 0.35161 0.00148 0.02064 0.00054 1.99967 1.99688 1.99205 1.99207 1.98982 1.37849 1.27258 1.28785 1.09078 0.55597 0.62520 0.61884 0.34987 0.00847 0.00380 0.00308 0.00025 0.00047 1.99967 1.99685 1.99197 1.99041 1.99156 1.37891 1.27037 1.14489 1.23609 0.55757 0.62199 0.42875 0.54825 0.00178 0.00115 0.00641 0.00424 0.00312 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.138235 -0.111651 -0.164673 -0.146085 0.068354 0.140692 -0.111583 0.139704 0.165940 0.131006 -0.090092 -0.214741 0.165967 0.148104 0.134358 -0.219504 0.134811 0.150907 0.160159 -0.539644 0.063793 0.196091 -0.166154 -0.173993 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 C C C C C C B C C N Cl Cl 0.026584 -0.023981 -0.006381 0.068354 0.019422 0.165940 -0.026298 0.233688 0.226373 -0.343553 -0.166154 -0.173993 0.00000 152.029 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-0.000032401 0.000045006 -0.000006122 -0.000002538 0.000005070 -0.000015064 -0.000000384 -0.000004474 0.000000286 0.000000034 -0.000000604 -0.000020386 0.000029684 0.000009758 0.000008336 0.000000864 -0.000003309 0.004009950 -0.000645603 0.001821511 -0.000006148 0.000008951 0.000026714 -0.000006318 0.000002523 -0.000008534 0.000006864 -0.000001791 -0.000008469 0.000002123 -0.000002659 -0.000008257 -0.000005625 0.000018901 -0.000007600 -0.000002520 -0.000005500 -0.000003716 0.000003471 0.000005201 0.000002969 -0.000003166 -0.000005741 0.000000056 0.001569924 0.010881389 0.000593332 -0.003792356 0.005676775 -0.001469075 -0.001718540 -0.015911681 -0.001052700 -0.000014714 -0.000010858 0.000079254 -0.000022576 -0.000026419 0.000006287 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;22/E:(1,2)(10,11);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s11;/rC:.3267,.4732,.0915;1.4043,.3466,.109;2.2349,1.4463,-.073;1.9544,-.916,.3212;3.6282,1.3136,-.0582;1.7977,2.4293,-.222;3.3351,-1.0748,.3461;1.3091,-1.7763,.4671;4.1578,.0327,.151;3.7683,-2.0567,.5107;4.5781,2.5659,-.2864;6.1438,-.6014,-1.0978;5.7413,-.0224,-1.9301;7.2319,-.4996,-1.0878;5.8838,-1.6594,-1.2355;6.1486,-.7628,1.336;5.944,-1.8411,1.322;7.2315,-.6177,1.3548;5.7161,-.3307,2.24;5.6001,-.0795,.1625;5.861,2.3517,.3321;5.8268,1.5061,.2512;5.0653,2.8858,-2.0293;4.1489,4.0764,.6509; Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) 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 0 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;22/E:(1,2)(10,11);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s11;/rC:.3267,.4732,.0915;1.4043,.3466,.109;2.2349,1.4463,-.073;1.9544,-.916,.3212;3.6282,1.3136,-.0582;1.7977,2.4293,-.222;3.3351,-1.0748,.3461;1.3091,-1.7763,.4671;4.1578,.0327,.151;3.7683,-2.0567,.5107;4.5781,2.5659,-.2864;6.1438,-.6014,-1.0978;5.7413,-.0224,-1.9301;7.2319,-.4996,-1.0878;5.8838,-1.6594,-1.2355;6.1486,-.7628,1.336;5.944,-1.8411,1.322;7.2315,-.6177,1.3548;5.7161,-.3307,2.24;5.6001,-.0795,.1625;5.861,2.3517,.3321;5.8268,1.5061,.2512;5.0653,2.8858,-2.0293;4.1489,4.0764,.6509; NProcShared=64 Mem=60GB OldChk=Me_Cl-TS1_prefreq_DZ.chk Chk=Me_Cl-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2002,38=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 1/5=1,6=300,8=6,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Cl-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Cl-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04653 0.00274 0.00395 0.00504 0.00896 0.01569 0.01796 0.01849 0.02133 0.02257 0.02553 0.02647 0.02844 0.02944 0.03623 0.04378 0.05174 0.06237 0.06266 0.06306 0.06309 0.08675 0.09710 0.11267 0.11871 0.11988 0.12446 0.12805 0.13153 0.13309 0.14369 0.15574 0.16206 0.17318 0.17674 0.18040 0.18241 0.18689 0.19128 0.19658 0.20478 0.20667 0.21075 0.23955 0.25147 0.26197 0.32879 0.33249 0.34340 0.34570 0.34852 0.35161 0.35480 0.36403 0.36552 0.36600 0.36793 0.36866 0.37621 0.38371 0.43115 0.47264 0.48690 0.51616 0.53516 0.67256 1.466930154e-10 -6.71627878e-08 Linear search 1 2 0.00041272 0.00000014 0.00000013 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 R24 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 A40 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 2.05049 2.62609 2.62989 2.65006 2.05239 2.62642 2.05116 2.65938 2.97652 2.63703 2.05130 2.71802 3.28014 3.40684 3.40421 2.06077 2.06678 2.08071 2.76637 2.07925 2.06679 2.06360 2.75917 1.49614 2.09401 2.09984 2.08928 2.12198 2.07969 2.08149 2.09167 2.09998 2.09154 2.05815 2.06630 2.15872 2.10239 2.09059 2.09016 2.10269 2.06634 2.11395 1.83425 2.08994 2.06104 1.73926 1.60746 2.00355 1.89571 1.89952 1.91536 1.89751 1.90591 1.94903 1.88266 1.89886 1.97570 1.89605 1.89662 1.91235 1.97062 2.00197 1.95181 1.57548 -3.13576 0.01345 0.01694 -3.11703 -3.13807 0.00395 -0.00762 3.13439 -0.00791 3.12863 3.12606 -0.02059 -0.01041 3.14104 3.13076 -0.00097 -0.01028 -3.13059 3.13666 0.01635 2.50808 -1.84231 0.74918 -0.63888 1.29391 -2.39778 0.01952 3.13924 -3.13194 -0.01221 -1.70501 2.31446 1.45801 -0.80571 0.69537 -1.47843 2.78734 0.87742 -3.11673 2.95358 -1.04057 -1.23051 1.05852 1.27239 -1.00057 -2.91968 1.09055 -0.85042 -3.12337 -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 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -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 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00043 0.00009 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00010 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00012 -0.00014 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00006 0.00007 0.00011 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00002 -0.00006 -0.00056 -0.00047 -0.00053 -0.00057 -0.00048 -0.00054 -0.00001 0.00006 -0.00002 0.00005 0.00012 0.00012 0.00004 0.00004 0.00091 0.00095 0.00097 -0.00076 -0.00075 -0.00077 -0.00075 -0.00076 -0.00075 0.00030 0.00031 0.00029 0.00029 0.00029 0.00030 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00043 0.00009 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00010 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00012 -0.00014 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00006 0.00007 0.00011 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00002 -0.00006 -0.00056 -0.00047 -0.00053 -0.00057 -0.00048 -0.00054 -0.00001 0.00006 -0.00002 0.00005 0.00012 0.00012 0.00004 0.00004 0.00091 0.00095 0.00097 -0.00076 -0.00075 -0.00077 -0.00075 -0.00076 -0.00075 0.00030 0.00031 0.00029 0.00029 0.00029 0.00030 2.05049 2.62609 2.62989 2.65005 2.05239 2.62643 2.05116 2.65938 2.97651 2.63702 2.05130 2.71803 3.27971 3.40693 3.40423 2.06077 2.06679 2.08071 2.76638 2.07925 2.06679 2.06360 2.75916 1.49624 2.09401 2.09984 2.08929 2.12196 2.07970 2.08150 2.09167 2.09998 2.09154 2.05817 2.06642 2.15858 2.10237 2.09060 2.09017 2.10270 2.06630 2.11399 1.83422 2.08988 2.06111 1.73938 1.60744 2.00352 1.89571 1.89953 1.91534 1.89751 1.90592 1.94902 1.88265 1.89886 1.97569 1.89606 1.89661 1.91236 1.97061 2.00199 1.95181 1.57537 -3.13576 0.01344 0.01694 -3.11706 -3.13807 0.00395 -0.00762 3.13441 -0.00791 3.12862 3.12608 -0.02058 -0.01041 3.14106 3.13075 -0.00097 -0.01027 -3.13065 3.13668 0.01629 2.50752 -1.84279 0.74865 -0.63945 1.29343 -2.39832 0.01950 3.13930 -3.13196 -0.01216 -1.70489 2.31458 1.45805 -0.80566 0.69629 -1.47748 2.78831 0.87666 -3.11747 2.95281 -1.04133 -1.23128 1.05777 1.27269 -1.00026 -2.91939 1.09085 -0.85012 -3.12307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001630 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.350805e-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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0851 1.3897 1.3917 1.4024 1.0861 1.3898 1.0854 1.4073 1.5751 1.3955 1.0855 1.4383 1.7358 1.8028 1.8014 1.0905 1.0937 1.1011 1.4639 1.1003 1.0937 1.092 1.4601 0.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9779 120.3122 119.7069 121.5804 119.1575 119.2607 119.8436 120.3201 119.8363 117.9235 118.3902 123.6856 120.458 119.7821 119.7575 120.4753 118.3926 121.1206 105.095 119.7447 118.0891 99.6525 92.1008 114.7951 108.6163 108.8342 109.7418 108.7193 109.2007 111.6711 107.8683 108.7964 113.1991 108.6359 108.6681 109.5695 112.9083 114.7045 111.8306 90.2685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 -179.6657 0.7707 0.9708 -178.5928 -179.798 0.2261 -0.4367 179.5875 -0.4532 179.2573 179.11 -1.1795 -0.5966 179.9683 179.3793 -0.0557 -0.5888 -179.3694 179.7174 0.9367 143.7022 -105.5567 42.9249 -36.6053 74.1358 -137.3826 1.1181 179.8651 -179.4467 -0.6997 -97.6898 132.6089 83.5378 -46.1635 39.842 -84.7077 159.7027 50.2725 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0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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|24 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 0.53211 0.31791 0.00751 0.00193 0.00259 1.99654 0.67877 0.74678 0.75037 0.56699 0.49033 0.25193 0.17933 0.41907 0.00313 0.00269 0.00594 0.01287 0.01017 1.99656 0.68046 0.75035 0.74705 0.55394 0.51097 0.19543 0.27775 0.41707 0.00285 0.00619 0.00318 0.01142 0.01248 1.99653 0.68059 0.75427 0.74579 0.55791 0.50501 0.21104 0.24364 0.41213 0.00285 0.00555 0.00395 0.01038 0.01264 1.99683 0.67303 0.75500 0.74752 0.57451 0.49806 0.12912 0.12563 0.39578 0.00270 0.00515 0.00392 0.00953 0.00949 0.53078 0.31888 0.00276 0.00681 0.00264 1.99653 0.67731 0.75819 0.73456 0.57888 0.48258 0.18299 0.23851 0.43031 0.00284 0.00593 0.00317 0.00994 0.01189 0.53233 0.31586 0.00383 0.00547 0.00271 1.99665 0.67955 0.67529 0.76039 0.59617 0.41674 0.09341 0.15825 0.39531 0.00424 0.00700 0.00684 0.01850 0.02003 0.53033 0.32818 0.00287 0.00657 0.00287 1.99672 0.55915 0.35619 0.57619 0.42165 0.47560 0.20115 0.19713 0.16489 0.01862 0.01882 0.02075 0.01542 0.01730 1.99643 0.65793 0.71891 0.71573 0.64890 0.56324 0.32912 0.32290 0.20931 0.01117 0.00726 0.01126 0.01221 0.00291 0.52496 0.31041 0.00276 0.00389 0.00468 0.52892 0.32076 0.00693 0.00226 0.00162 0.52722 0.34457 0.00232 0.00663 0.00179 1.99636 0.65635 0.71959 0.70027 0.66703 0.56372 0.33376 0.29416 0.24061 0.01146 0.00717 0.00914 0.01399 0.00328 0.52795 0.34152 0.00230 0.00686 0.00172 0.52833 0.31761 0.00685 0.00218 0.00175 0.52753 0.31192 0.00286 0.00258 0.00540 1.99720 0.75104 0.78244 0.96237 0.75303 0.86596 0.38650 0.61647 0.35542 0.00931 0.00855 0.00913 0.00865 0.00470 0.53523 0.43705 0.00088 0.00621 0.00127 0.46320 0.40170 0.00082 0.01400 0.00060 1.99967 1.99690 1.99164 1.99218 1.99002 1.38283 1.24168 1.30467 1.11071 0.54896 0.56961 0.61015 0.35771 0.00709 0.00637 0.00263 0.00080 0.00082 1.99967 1.99686 1.99185 1.99027 1.99175 1.38279 1.26427 1.13932 1.25298 0.55135 0.59543 0.39628 0.55609 0.00198 0.00116 0.00607 0.00503 0.00378 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.137942 -0.114898 -0.165710 -0.142276 0.073718 0.138149 -0.113633 0.139793 0.171624 0.129180 -0.039578 -0.207260 0.153308 0.139516 0.117469 -0.216868 0.119634 0.143282 0.149718 -0.510774 0.019346 0.119681 -0.114439 -0.126922 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.389023 -0.382365 -0.337842 -0.332383 -0.311314 0.035094 0.059145 0.075364 0.148569 0.161922 2.122888 2.416295 1.309669 1.257484 1.609696 1.350338 1.358596 1.387714 1.892292 0.965415 1.307760082942D+03 0.4455 -4.8718 1.4206 5.0943 -73.0539 -98.0781 -89.3211 -23.0080 7.8804 1.5411 13.7638 -11.2604 -2.5034 -23.0080 7.8804 1.5411 -961.2769 -366.3712 47.8736 -423.3622 -210.1032 59.0904 -370.4718 -110.0970 24.3961 13.8559 -9452.5896 -2788.6731 -580.2105 -1823.0006 527.3533 -1577.2892 213.5607 301.4563 202.1361 -2454.4515 -1855.3516 -550.6904 150.1261 149.0981 -475.0491 0 -1311.9593913 7.164E-9 7.6E-6 10.2330394,-8.3718483,-1.8611911,-17.1058476,5.8588732,1.1457662 C01 [X(C8H12B1Cl2N1)] 0.1752632 -1.916729 0.5589173 0.000000152 0.000001982 0.000001223 0.000001563 0.000000694 0.000001291 0.000001072 0.000003967 0.000001303 -0.000000991 0.000000710 0.000000888 0.000001999 -0.000003169 -0.000006295 0.000000519 0.000000420 -0.000000787 -0.000001083 0.000001181 -0.000000408 -0.000000815 0.000001432 0.000001221 -0.000000230 0.000013491 0.000002395 -0.000001531 0.000000339 0.000000325 -0.000016445 0.000000602 0.000013770 -0.000005446 -0.000000249 -0.000001153 -0.000009369 0.000003220 -0.000005742 -0.000001544 0.000003505 -0.000001219 0.000004185 -0.000003537 0.000000998 -0.000006218 -0.000007855 -0.000000378 0.000003317 0.000000401 0.000000103 -0.000000381 0.000001633 0.000000040 -0.000002020 -0.000001172 -0.000000314 0.000019993 -0.000015444 0.000010049 0.000010048 0.000022523 0.000017614 -0.000010668 -0.000014455 -0.000027780 0.000009532 -0.000013513 -0.000001976 0.000004361 0.000003295 -0.000005165 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3178,.464,.1291;1.3958,.3406,.1338;2.2209,1.4345,-.0982;1.9589,-.9071,.3845;3.6179,1.312,-.1067;1.7724,2.4086,-.2701;3.341,-1.0532,.3924;1.3239,-1.7668,.5737;4.1694,.0406,.1381;3.7791,-2.0268,.5886;4.4807,2.5977,-.3952;6.1343,-.5833,-1.1271;5.7314,.0108,-1.9481;7.2232,-.4813,-1.1241;5.8789,-1.6411,-1.295;6.1387,-.8377,1.2811;5.948,-1.9197,1.2199;7.2217,-.6892,1.3161;5.704,-.4558,2.2072;5.6014,-.0938,.1454;5.8815,2.4387,.6174;5.9133,1.6639,.4582;5.2859,2.7938,-1.9963;3.9979,4.1396,.4014; Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 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 0 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3178,.464,.1291;1.3958,.3406,.1338;2.2209,1.4345,-.0982;1.9589,-.9071,.3845;3.6179,1.312,-.1067;1.7724,2.4086,-.2701;3.341,-1.0532,.3924;1.3239,-1.7668,.5737;4.1694,.0406,.1381;3.7791,-2.0268,.5886;4.4807,2.5977,-.3952;6.1343,-.5833,-1.1271;5.7314,.0108,-1.9481;7.2232,-.4813,-1.1241;5.8789,-1.6411,-1.295;6.1387,-.8377,1.2811;5.948,-1.9197,1.2199;7.2217,-.6892,1.3161;5.704,-.4558,2.2072;5.6014,-.0938,.1454;5.8815,2.4387,.6174;5.9133,1.6639,.4582;5.2859,2.7938,-1.9963;3.9979,4.1396,.4014; Me_Cl-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0851 1.3897 1.3917 1.4024 1.0861 1.3898 1.0854 1.4073 1.5751 1.3955 1.0855 1.4383 1.7358 1.8028 1.8014 1.0905 1.0937 1.1011 1.4639 1.1003 1.0937 1.092 1.4601 0.7917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9779 120.3122 119.7069 121.5804 119.1575 119.2607 119.8436 120.3201 119.8363 117.9235 118.3902 123.6856 120.458 119.7821 119.7575 120.4753 118.3926 121.1206 105.095 119.7447 118.0891 99.6525 92.1008 114.7951 108.6163 108.8342 109.7418 108.7193 109.2007 111.6711 107.8683 108.7964 113.1991 108.6359 108.6681 109.5695 112.9083 114.7045 111.8306 90.2685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 12 -179.6657 0.7707 0.9708 -178.5928 -179.798 0.2261 -0.4367 179.5875 -0.4532 179.2573 179.11 -1.1795 -0.5966 179.9683 179.3793 -0.0557 -0.5888 -179.3694 179.7174 0.9367 143.7022 -105.5567 42.9249 -36.6053 74.1358 -137.3826 1.1181 179.8651 -179.4467 -0.6997 -97.6898 132.6089 83.5378 -46.1635 39.842 -84.7077 159.7027 50.2725 -178.5753 169.2274 -59.6204 -70.5033 60.6489 72.9023 -57.3282 -167.2853 62.4842 -48.7252 -178.9557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02256 0.00297 0.00393 0.00449 0.00662 0.01295 0.01762 0.01815 0.02066 0.02270 0.02349 0.02565 0.02743 0.02877 0.02948 0.03906 0.04057 0.06238 0.06300 0.06324 0.06341 0.06518 0.10443 0.11269 0.11625 0.12010 0.12441 0.12846 0.13056 0.13198 0.13754 0.15870 0.16057 0.16767 0.17335 0.17829 0.18951 0.18974 0.19363 0.19686 0.20034 0.21014 0.21427 0.23164 0.25228 0.26400 0.31236 0.32347 0.32793 0.34370 0.34429 0.34686 0.35066 0.35723 0.36452 0.36667 0.36844 0.36859 0.37062 0.37937 0.41087 0.44824 0.47712 0.48990 0.52425 0.67366 R13 D25 D22 R24 A23 1 -0.86349 0.22706 0.19855 0.18462 0.14593 D24 D21 A11 A12 R14 Angle between quadratic step and forces= 65.23 degrees. 1 2 0.00064513 0.00000032 0.00000029 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 R24 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 A40 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 2.05049 2.62609 2.62989 2.65006 2.05239 2.62642 2.05116 2.65938 2.97652 2.63703 2.05130 2.71802 3.28014 3.40684 3.40421 2.06077 2.06678 2.08071 2.76637 2.07925 2.06679 2.06360 2.75917 1.49614 2.09401 2.09984 2.08928 2.12198 2.07969 2.08149 2.09167 2.09998 2.09154 2.05815 2.06630 2.15872 2.10239 2.09059 2.09016 2.10269 2.06634 2.11395 1.83425 2.08994 2.06104 1.73926 1.60746 2.00355 1.89571 1.89952 1.91536 1.89751 1.90591 1.94903 1.88266 1.89886 1.97570 1.89605 1.89662 1.91235 1.97062 2.00197 1.95181 1.57548 -3.13576 0.01345 0.01694 -3.11703 -3.13807 0.00395 -0.00762 3.13439 -0.00791 3.12863 3.12606 -0.02059 -0.01041 3.14104 3.13076 -0.00097 -0.01028 -3.13059 3.13666 0.01635 2.50808 -1.84231 0.74918 -0.63888 1.29391 -2.39778 0.01952 3.13924 -3.13194 -0.01221 -1.70501 2.31446 1.45801 -0.80571 0.69537 -1.47843 2.78734 0.87742 -3.11673 2.95358 -1.04057 -1.23051 1.05852 1.27239 -1.00057 -2.91968 1.09055 -0.85042 -3.12337 -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 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -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 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00027 0.00012 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00012 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00012 -0.00013 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00010 -0.00004 0.00008 0.00010 0.00005 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00002 -0.00057 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00014 0.00001 0.00014 0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00006 -0.00016 -0.00019 -0.00060 -0.00057 -0.00063 -0.00046 -0.00043 -0.00049 0.00002 0.00005 0.00000 0.00003 0.00052 0.00046 0.00049 0.00043 0.00087 0.00092 0.00096 -0.00138 -0.00127 -0.00137 -0.00127 -0.00137 -0.00127 0.00058 0.00051 0.00055 0.00048 0.00056 0.00049 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 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2.06077 2.06679 2.08071 2.76639 2.07925 2.06679 2.06360 2.75915 1.49626 2.09401 2.09984 2.08928 2.12197 2.07970 2.08149 2.09167 2.09998 2.09153 2.05817 2.06642 2.15859 2.10238 2.09060 2.09017 2.10269 2.06631 2.11399 1.83415 2.08990 2.06113 1.73936 1.60751 2.00349 1.89571 1.89953 1.91535 1.89752 1.90593 1.94899 1.88265 1.89887 1.97567 1.89606 1.89661 1.91237 1.97063 2.00205 1.95180 1.57492 -3.13575 0.01345 0.01695 -3.11703 -3.13808 0.00396 -0.00764 3.13440 -0.00790 3.12877 3.12607 -0.02044 -0.01041 3.14106 3.13074 -0.00098 -0.01030 -3.13064 3.13650 0.01616 2.50748 -1.84288 0.74855 -0.63934 1.29349 -2.39827 0.01953 3.13929 -3.13193 -0.01218 -1.70449 2.31492 1.45850 -0.80528 0.69625 -1.47751 2.78829 0.87604 -3.11800 2.95220 -1.04184 -1.23189 1.05726 1.27297 -1.00006 -2.91913 1.09103 -0.84985 -3.12288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003145 0.000645 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.671697e-08 0.000000 1.085071 0.000000 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=857713950. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.29D-14 1.33D-09 XBig12= 7.10D+01 2.85D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.29D-14 1.33D-09 XBig12= 4.98D+00 2.65D-01. 72 vectors produced by pass 2 Test12= 1.29D-14 1.33D-09 XBig12= 1.07D-01 5.05D-02. 72 vectors produced by pass 3 Test12= 1.29D-14 1.33D-09 XBig12= 1.08D-03 3.72D-03. 72 vectors produced by pass 4 Test12= 1.29D-14 1.33D-09 XBig12= 6.22D-06 3.97D-04. 72 vectors produced by pass 5 Test12= 1.29D-14 1.33D-09 XBig12= 3.22D-08 1.72D-05. 62 vectors produced by pass 6 Test12= 1.29D-14 1.33D-09 XBig12= 1.58D-10 1.28D-06. 10 vectors produced by pass 7 Test12= 1.29D-14 1.33D-09 XBig12= 6.77D-13 6.72D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.33D-09 XBig12= 2.66D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 507 with 75 vectors. Isotropic polarizability for W= 0.000000 139.99 Bohr**3. 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1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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|24 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2 0.53211 0.31791 0.00751 0.00193 0.00259 1.99654 0.67877 0.74678 0.75037 0.56699 0.49033 0.25193 0.17933 0.41907 0.00313 0.00269 0.00594 0.01287 0.01017 1.99656 0.68046 0.75035 0.74705 0.55394 0.51097 0.19543 0.27775 0.41707 0.00285 0.00619 0.00318 0.01142 0.01248 1.99653 0.68059 0.75427 0.74579 0.55791 0.50501 0.21104 0.24364 0.41213 0.00285 0.00555 0.00395 0.01038 0.01264 1.99683 0.67303 0.75500 0.74752 0.57451 0.49805 0.12912 0.12563 0.39578 0.00270 0.00515 0.00392 0.00953 0.00949 0.53078 0.31888 0.00276 0.00681 0.00264 1.99653 0.67731 0.75819 0.73456 0.57888 0.48258 0.18299 0.23851 0.43031 0.00284 0.00593 0.00317 0.00994 0.01189 0.53233 0.31586 0.00383 0.00547 0.00271 1.99665 0.67955 0.67529 0.76039 0.59617 0.41674 0.09341 0.15825 0.39531 0.00424 0.00700 0.00684 0.01850 0.02003 0.53033 0.32818 0.00287 0.00657 0.00287 1.99672 0.55915 0.35619 0.57619 0.42165 0.47560 0.20115 0.19713 0.16489 0.01862 0.01882 0.02075 0.01542 0.01730 1.99643 0.65793 0.71891 0.71573 0.64890 0.56324 0.32912 0.32290 0.20931 0.01117 0.00726 0.01126 0.01221 0.00291 0.52496 0.31041 0.00276 0.00389 0.00468 0.52892 0.32076 0.00693 0.00226 0.00162 0.52722 0.34457 0.00232 0.00663 0.00179 1.99636 0.65635 0.71959 0.70027 0.66703 0.56372 0.33376 0.29416 0.24061 0.01146 0.00717 0.00914 0.01399 0.00328 0.52795 0.34152 0.00230 0.00686 0.00172 0.52833 0.31761 0.00685 0.00218 0.00175 0.52753 0.31192 0.00286 0.00258 0.00540 1.99720 0.75104 0.78244 0.96237 0.75303 0.86596 0.38650 0.61647 0.35542 0.00931 0.00855 0.00913 0.00865 0.00470 0.53523 0.43705 0.00088 0.00621 0.00127 0.46320 0.40170 0.00082 0.01400 0.00060 1.99967 1.99690 1.99164 1.99218 1.99002 1.38283 1.24168 1.30467 1.11071 0.54896 0.56961 0.61015 0.35771 0.00709 0.00637 0.00263 0.00080 0.00082 1.99967 1.99686 1.99185 1.99027 1.99175 1.38279 1.26427 1.13932 1.25298 0.55135 0.59543 0.39628 0.55609 0.00198 0.00116 0.00607 0.00503 0.00378 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.137942 -0.114899 -0.165710 -0.142277 0.073718 0.138149 -0.113633 0.139793 0.171624 0.129180 -0.039578 -0.207260 0.153308 0.139516 0.117468 -0.216868 0.119634 0.143282 0.149718 -0.510774 0.019346 0.119681 -0.114439 -0.126922 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 C C C C C C B C C N Cl Cl 0.023043 -0.027562 -0.002483 0.073718 0.015547 0.171624 -0.020232 0.203032 0.195766 -0.391093 -0.114439 -0.126922 0.00000 156.762 -2.401 167.591 -9.646 -10.040 95.622 150.418 -4.065 161.023 -7.574 -7.296 99.987 -492.9095 -8.2934 -0.0025 -0.0016 0.0024 1.8056 3.4288 59.1597 68.4687 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 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|A|A|A -492.9091 59.1524 68.4673 98.8507 133.0133 156.8393 193.7113 227.2343 249.8965 264.3318 279.5691 348.6868 358.0978 383.3655 467.1204 492.2857 542.3813 565.8832 578.7928 593.9030 629.2669 677.7433 769.8113 773.7326 805.2682 867.8193 900.7978 912.0920 923.6308 986.3741 987.8664 1022.2242 1081.0646 1088.9832 1114.3735 1136.3719 1143.0380 1193.1666 1201.0003 1211.7043 1240.0557 1254.9447 1309.3263 1339.1065 1357.3346 1461.0591 1485.2817 1495.5682 1497.1965 1510.5977 1516.0637 1534.9315 1544.3915 1654.6979 1687.6836 3013.5064 3020.4344 3116.2664 3119.8778 3168.5624 3182.9076 3210.5391 3216.9310 3227.7164 3238.3084 3593.7029 1.4745 7.1238 3.8846 3.6458 4.1760 3.8705 6.3629 1.7520 2.7904 1.1258 2.3102 3.8582 3.4166 4.6298 2.6403 2.3474 2.1524 1.5546 3.0462 3.4379 1.7682 2.7247 4.5616 1.9778 2.0547 5.6778 5.6244 1.6134 1.0605 3.0072 1.3786 1.3085 1.4977 2.1984 1.2095 1.4483 1.4093 1.6645 1.1238 1.6084 2.7740 3.8495 1.6119 5.5918 2.6941 1.1578 1.2650 1.2789 1.4334 1.0551 1.0911 1.1041 2.4179 6.1440 6.0020 1.0491 1.0477 1.0881 1.0888 1.1042 1.1023 1.0861 1.0897 1.0938 1.0991 1.0096 0.2111 0.0147 0.0107 0.0210 0.0435 0.0561 0.1407 0.0533 0.1027 0.0463 0.1064 0.2764 0.2581 0.4009 0.3394 0.3352 0.3731 0.2933 0.6013 0.7145 0.4125 0.7374 1.5927 0.6976 0.7850 2.5193 2.6889 0.7908 0.5331 1.7239 0.7927 0.8056 1.0313 1.5360 0.8850 1.1019 1.0849 1.3962 0.9551 1.3914 2.5132 3.5719 1.6282 5.9078 2.9244 1.4562 1.6442 1.6854 1.8931 1.4185 1.4776 1.5327 3.3979 9.9115 10.0723 5.6130 5.6315 6.2257 6.2444 6.5318 6.5794 6.5960 6.6442 6.7137 6.7908 7.6818 586.6824 1.2206 0.3823 0.1672 1.2904 4.0659 5.6170 0.4373 2.3345 0.1985 0.7697 2.3568 1.6412 0.9109 23.3210 9.2259 3.3555 6.7482 20.7787 92.5862 52.3038 34.6297 14.5797 64.9012 7.9883 319.5019 130.4267 29.8262 19.2781 37.4462 0.7118 0.1476 11.6834 3.9876 12.6717 14.6003 18.3891 10.6426 1.2978 8.1393 111.4171 27.2017 19.8777 15.6235 23.3755 0.6632 13.4110 7.3928 16.1004 16.8587 21.4074 4.9765 60.4073 16.3699 32.8409 84.0030 107.1147 37.8939 24.0346 19.3442 11.8626 1.4675 3.9494 22.8882 22.3806 1238.6750 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.15 0.06 -0.12 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.04 -0.00 -0.02 -0.01 0.02 -0.03 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.01 0.54 0.17 0.47 0.42 0.32 0.36 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.03 0.01 0.18 -0.03 0.00 0.13 -0.04 -0.01 0.01 -0.02 0.02 0.19 -0.04 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AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3178,.464,.1291;1.3958,.3406,.1338;2.2209,1.4345,-.0982;1.9589,-.9071,.3845;3.6179,1.312,-.1067;1.7724,2.4086,-.2701;3.341,-1.0532,.3924;1.3239,-1.7668,.5737;4.1694,.0406,.1381;3.7791,-2.0268,.5886;4.4807,2.5977,-.3952;6.1343,-.5833,-1.1271;5.7314,.0108,-1.9481;7.2232,-.4813,-1.1241;5.8789,-1.6411,-1.295;6.1387,-.8377,1.2811;5.948,-1.9197,1.2199;7.2217,-.6892,1.3161;5.704,-.4558,2.2072;5.6014,-.0938,.1454;5.8815,2.4387,.6174;5.9133,1.6639,.4582;5.2859,2.7938,-1.9963;3.9979,4.1396,.4014; Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) 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 0 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3178,.464,.1291;1.3958,.3406,.1338;2.2209,1.4345,-.0982;1.9589,-.9071,.3845;3.6179,1.312,-.1067;1.7724,2.4086,-.2701;3.341,-1.0532,.3924;1.3239,-1.7668,.5737;4.1694,.0406,.1381;3.7791,-2.0268,.5886;4.4807,2.5977,-.3952;6.1343,-.5833,-1.1271;5.7314,.0108,-1.9481;7.2232,-.4813,-1.1241;5.8789,-1.6411,-1.295;6.1387,-.8377,1.2811;5.948,-1.9197,1.2199;7.2217,-.6892,1.3161;5.704,-.4558,2.2072;5.6014,-.0938,.1454;5.8815,2.4387,.6174;5.9133,1.6639,.4582;5.2859,2.7938,-1.9963;3.9979,4.1396,.4014; NProcShared=64 Mem=60GB OldChk=Me_Cl-TS1_DZ.chk Chk=Me_Cl-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=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 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Cl-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Cl-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02328 0.00296 0.00395 0.00449 0.00658 0.01296 0.01762 0.01814 0.02058 0.02269 0.02350 0.02565 0.02741 0.02877 0.02928 0.03964 0.04059 0.06238 0.06302 0.06323 0.06341 0.06538 0.10466 0.11269 0.11650 0.12013 0.12441 0.12846 0.13057 0.13200 0.13749 0.15875 0.16055 0.16767 0.17332 0.17831 0.18953 0.18978 0.19363 0.19689 0.20035 0.21020 0.21447 0.23161 0.25224 0.26397 0.31236 0.32346 0.32794 0.34370 0.34430 0.34682 0.35066 0.35714 0.36451 0.36666 0.36844 0.36857 0.37062 0.37938 0.41087 0.44823 0.47709 0.48990 0.52389 0.67307 1.446969209e-08 -3.31434093e-08 Linear search 1 2 0.00036132 0.00000007 0.00000007 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 R24 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 A40 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 2.04829 2.62176 2.62615 2.64674 2.05002 2.62210 2.04893 2.65429 2.97535 2.63346 2.04895 2.71620 3.26741 3.40982 3.40851 2.05865 2.06488 2.07972 2.76419 2.07770 2.06485 2.06217 2.75741 1.49434 2.09399 2.09977 2.08938 2.12128 2.07898 2.08290 2.09112 2.09993 2.09213 2.05969 2.06770 2.15576 2.10380 2.08901 2.09033 2.10086 2.06870 2.11351 1.84959 2.08650 2.06315 1.74364 1.59559 2.00003 1.89507 1.89878 1.91688 1.89730 1.90601 1.94895 1.88352 1.89818 1.97510 1.89509 1.89687 1.91344 1.97004 1.99988 1.95276 1.54100 -3.13581 0.01358 0.01677 -3.11702 -3.13914 0.00336 -0.00858 3.13392 -0.00605 3.12655 3.12773 -0.02286 -0.01009 -3.14148 3.13060 -0.00080 -0.01272 -3.13840 3.13836 0.01268 2.49114 -1.84451 0.73649 -0.65998 1.28756 -2.41463 0.02091 -3.13700 -3.13089 -0.00562 -1.72795 2.29264 1.42967 -0.83292 0.71665 -1.46148 2.80982 0.87442 -3.12233 2.95076 -1.04599 -1.23357 1.05286 1.25856 -1.01254 -2.93262 1.07946 -0.86375 -3.13486 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00068 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 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 -0.00001 0.00000 -0.00002 0.00002 0.00010 0.00001 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00026 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00002 -0.00000 -0.00002 -0.00006 0.00002 -0.00018 -0.00009 0.00024 0.00035 0.00023 0.00036 0.00047 0.00034 0.00004 -0.00004 0.00007 -0.00002 0.00040 0.00037 0.00048 0.00046 -0.00061 -0.00067 -0.00065 0.00019 0.00024 0.00018 0.00023 0.00017 0.00022 0.00039 0.00034 0.00038 0.00033 0.00041 0.00036 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00068 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 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 -0.00001 0.00000 -0.00002 0.00002 0.00010 0.00001 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00026 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00002 -0.00000 -0.00002 -0.00006 0.00002 -0.00018 -0.00009 0.00024 0.00035 0.00023 0.00036 0.00047 0.00034 0.00004 -0.00004 0.00007 -0.00002 0.00040 0.00037 0.00048 0.00046 -0.00061 -0.00067 -0.00065 0.00019 0.00024 0.00018 0.00023 0.00017 0.00022 0.00039 0.00034 0.00038 0.00033 0.00041 0.00036 2.04830 2.62177 2.62616 2.64675 2.05003 2.62212 2.04893 2.65430 2.97536 2.63347 2.04896 2.71618 3.26673 3.40984 3.40852 2.05867 2.06489 2.07972 2.76420 2.07771 2.06486 2.06217 2.75740 1.49421 2.09399 2.09977 2.08937 2.12128 2.07898 2.08289 2.09113 2.09993 2.09213 2.05969 2.06769 2.15577 2.10380 2.08901 2.09033 2.10086 2.06868 2.11353 1.84970 2.08651 2.06310 1.74366 1.59557 2.00000 1.89505 1.89879 1.91690 1.89730 1.90600 1.94896 1.88352 1.89817 1.97507 1.89509 1.89689 1.91345 1.97006 1.99991 1.95275 1.54126 -3.13582 0.01359 0.01680 -3.11697 -3.13915 0.00336 -0.00862 3.13389 -0.00602 3.12669 3.12773 -0.02275 -0.01008 -3.14149 3.13060 -0.00082 -0.01278 -3.13838 3.13818 0.01258 2.49138 -1.84416 0.73672 -0.65963 1.28803 -2.41428 0.02096 -3.13705 -3.13082 -0.00564 -1.72756 2.29301 1.43015 -0.83246 0.71605 -1.46215 2.80917 0.87462 -3.12209 2.95094 -1.04576 -1.23340 1.05308 1.25895 -1.01220 -2.93225 1.07979 -0.86334 -3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.001519 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.336855e-09 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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0839 1.3874 1.3897 1.4006 1.0848 1.3876 1.0842 1.4046 1.5745 1.3936 1.0843 1.4374 1.729 1.8044 1.8037 1.0894 1.0927 1.1005 1.4627 1.0995 1.0927 1.0913 1.4592 0.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9766 120.3078 119.7126 121.5404 119.1169 119.3412 119.8125 120.317 119.8705 118.0116 118.4703 123.516 120.539 119.6912 119.7672 120.3706 118.5275 121.0955 105.9738 119.5474 118.2097 99.9031 91.4208 114.5931 108.5795 108.7922 109.8292 108.7073 109.2064 111.6667 107.9178 108.7576 113.1647 108.5804 108.6825 109.632 112.8749 114.5849 111.885 88.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 -179.669 0.7778 0.961 -178.5921 -179.8596 0.1927 -0.4917 179.5606 -0.3466 179.138 179.2056 -1.3097 -0.5778 -179.9935 179.3701 -0.0456 -0.7287 -179.8171 179.8147 0.7263 142.7316 -105.6824 42.1978 -37.8142 73.7719 -138.3479 1.1982 -179.7371 -179.3865 -0.3219 -99.0045 131.3587 81.914 -47.7228 41.0612 -83.7366 160.9908 50.1008 -178.8963 169.0663 -59.9308 -70.6784 60.3245 72.1102 -58.0145 -168.027 61.8483 -49.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 17 No pseudopotential on this center. 24 17 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.085071 0.000000 2.148355 1.389665 0.000000 2.153705 1.391679 2.405149 0.000000 3.415444 2.436990 1.402353 2.813844 0.000000 2.461037 2.140426 1.086080 3.384836 2.152921 0.000000 3.392818 2.406968 2.771993 1.389843 2.433044 3.857906 0.000000 2.487285 2.154084 3.391840 1.085426 3.899257 4.283376 2.147304 0.000000 3.874840 2.789787 2.407364 2.417689 1.407284 3.394054 1.395457 3.399042 0.000000 4.289097 3.389967 3.857490 2.146790 3.414168 4.943370 1.085502 2.469040 2.151574 0.000000 4.707202 3.858895 2.558918 4.387645 1.575107 2.717790 3.904939 5.473000 2.630636 4.779758 0.000000 6.042124 4.989710 4.521599 4.452450 3.311461 5.358363 3.214392 5.237737 2.418874 3.251790 3.659076 0.000000 5.816124 4.820819 4.215729 4.529380 3.090439 4.923270 3.510494 5.380061 2.606302 3.794379 3.266173 1.090510 0.000000 7.081661 6.018074 5.454017 5.492796 4.153294 6.228383 4.206957 6.271957 3.345380 4.145281 4.187291 1.093695 1.773940 0.000000 6.114373 5.105561 4.926680 4.327359 3.904442 5.857757 3.103805 4.925023 2.793583 2.847009 4.553218 1.101064 1.782362 1.783665 0.000000 6.074904 5.019932 4.734391 4.275417 3.591878 5.657671 2.943337 4.954371 2.440494 2.731436 4.166700 2.421679 3.363587 2.662414 2.710950 0.000000 6.210611 5.197259 5.184524 4.199580 4.199141 6.195953 2.869179 4.671599 2.859447 2.261441 5.016808 2.707214 3.716096 3.031333 2.531183 1.100292 0.000000 7.099491 6.033186 5.614112 5.349033 4.360795 6.465852 4.005666 6.041214 3.352132 3.764204 4.609311 2.676398 3.655974 2.449063 3.086583 1.093697 1.773496 0.000000 5.845983 4.847020 4.584738 4.189436 3.582001 5.458840 3.038781 4.855140 2.623458 2.965293 4.194393 3.364425 4.181504 3.661488 3.701484 1.092011 1.782529 1.775377 0.000000 5.313018 4.228001 3.717910 3.739848 2.444212 4.593036 2.467946 4.612966 1.438314 2.693182 2.965249 1.463899 2.100162 2.095776 2.132084 1.460090 2.146676 2.085743 2.095820 0.000000 5.923912 4.975665 3.862697 5.160959 2.630185 4.203942 4.324156 6.201640 2.985305 4.935729 1.735776 3.498579 3.535478 3.655163 4.505800 3.352897 4.400337 3.473983 3.307125 2.591357 0.000000 5.732138 4.718437 3.741081 4.717231 2.389919 4.269869 3.742093 5.731085 2.403845 4.265229 1.911184 2.758923 2.925054 2.970104 3.741292 2.643105 3.663730 2.825785 2.756039 1.812321 0.791724 0.000000 5.884512 5.068350 3.852859 5.516699 2.923837 3.933531 4.928256 6.565181 3.658181 5.673599 1.802822 3.588855 2.818877 3.903931 4.528958 4.965565 5.744459 5.181797 5.329545 3.609010 2.704159 2.773960 0.000000 5.208397 4.612449 3.274899 5.443058 2.897949 2.898321 5.234189 6.485821 4.111018 6.173082 1.801433 5.404281 5.056924 5.838076 6.311257 5.489116 6.417733 5.877654 5.223859 4.534150 2.547024 3.130663 3.036330 0.000000 0.8340019 0.5688991 0.4215229 0 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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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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 24 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|24 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 0.27216 0.49353 0.02349 -0.04142 0.01446 0.00437 0.00572 1.10440 0.88470 0.23274 0.23671 0.17038 0.75480 0.52398 0.53070 0.43586 0.45468 0.24495 0.16076 0.35895 0.25042 0.07682 -0.01573 0.01464 0.00445 0.00434 0.01033 0.02239 0.01686 1.10444 0.88469 0.23531 0.23369 0.16644 0.75791 0.52934 0.52655 0.42573 0.45452 0.16826 0.25500 0.35569 -0.04063 -0.05078 0.17681 0.03242 0.00399 0.01057 0.00517 0.01949 0.02081 1.10442 0.88469 0.23681 0.23345 0.16739 0.75743 0.53116 0.52608 0.42896 0.44767 0.19083 0.22892 0.35317 0.16921 0.00621 0.07492 0.01175 0.00397 0.00952 0.00652 0.01731 0.02200 1.10439 0.88478 0.23439 0.23096 0.17135 0.75280 0.53635 0.53245 0.44053 0.42412 0.18869 0.19035 0.36134 -0.19485 -0.50183 -0.12194 -0.04273 0.00399 0.00897 0.00682 0.01599 0.01841 0.27269 0.48406 0.03899 -0.04711 0.00588 0.01317 0.00572 1.10437 0.88469 0.23874 0.22918 0.17447 0.75359 0.53114 0.51743 0.44283 0.44489 0.16029 0.22406 0.36575 -0.06200 0.00024 0.01011 0.02946 0.00406 0.01015 0.00512 0.01629 0.02045 0.27224 0.49297 0.02070 -0.04451 0.00782 0.01077 0.00589 1.10451 0.88475 0.20546 0.23918 0.18013 0.75635 0.49014 0.53511 0.45310 0.39726 0.04951 0.20876 0.36325 0.31554 0.06247 -0.17371 -0.00608 0.00625 0.01129 0.01172 0.03191 0.03477 0.27226 0.48951 0.04864 -0.02646 0.00616 0.01285 0.00616 1.13323 0.85456 0.10265 0.17550 0.11823 0.66595 0.28393 0.43512 0.34906 0.33774 0.19260 0.14339 0.10138 0.30526 0.08800 0.13590 0.08497 0.03950 0.03933 0.04491 0.03402 0.03630 1.10438 0.88488 0.22108 0.21814 0.19572 0.73993 0.52270 0.51944 0.47716 0.48479 0.31865 0.31598 0.20305 0.10800 0.03857 0.00400 -0.02929 0.01605 0.01059 0.01601 0.01729 0.00429 0.27263 0.46984 0.05571 0.05908 0.00573 0.00754 0.00904 0.27293 0.47953 0.04894 -0.01457 0.01300 0.00480 0.00343 0.27200 0.48029 0.05876 -0.00046 0.00483 0.01244 0.00357 1.10437 0.88491 0.22085 0.21358 0.20169 0.73690 0.52268 0.51039 0.48735 0.50152 0.32623 0.29184 0.22753 0.08360 0.02718 -0.01395 -0.02831 0.01645 0.01025 0.01329 0.01951 0.00480 0.27246 0.48050 0.07023 0.01134 0.00490 0.01281 0.00363 0.27269 0.47923 0.05007 0.00355 0.01286 0.00465 0.00369 0.27257 0.47726 0.03410 -0.00877 0.00575 0.00548 0.01009 1.09538 0.89604 0.24198 0.31527 0.23041 0.83947 0.56930 0.68626 0.55043 0.73960 0.33563 0.59594 0.33844 -0.34780 -0.03839 -0.01837 -0.05414 0.00804 0.00723 0.00794 0.00728 0.00378 0.25954 0.53765 0.12268 -0.04217 0.00199 0.01142 0.00241 0.23130 0.44204 0.21809 -0.03543 0.00179 0.02313 0.00133 0.77752 1.18743 0.89450 1.08838 0.98966 1.05424 -0.06333 -0.07098 -0.08762 -0.04922 1.54301 1.54114 1.54662 0.42694 0.43031 0.42008 0.37184 0.39234 0.33700 1.00549 1.05525 0.87550 0.48829 0.54317 0.28009 0.00666 0.00603 0.00260 0.00076 0.00085 0.77752 1.18743 0.89442 1.08856 0.99052 1.05385 -0.10538 -0.08646 -0.03228 -0.07661 1.54228 1.54591 1.54263 0.42829 0.42141 0.42764 0.37936 0.34441 0.37592 1.02736 0.89688 1.01592 0.51889 0.31723 0.47444 0.00194 0.00114 0.00558 0.00474 0.00373 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.227692 -0.478120 -0.275423 -0.412406 0.754652 0.226595 -0.105294 0.234114 -0.161656 0.190879 -0.701506 -0.391411 0.120435 0.191935 0.168573 -0.362648 0.144136 0.173261 0.203518 -0.009711 0.106486 0.117738 0.005439 0.032721 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.394450 -0.386633 -0.344060 -0.339614 -0.318038 0.023174 0.037749 0.043342 0.048152 0.055885 2.138953 2.423583 1.293791 1.273743 1.642501 1.175974 0.201654 1.206150 0.285654 0.384825 1.308359997690D+03 0.6130 -4.6104 1.4493 4.8715 -73.0464 -98.6114 -90.9057 -21.5411 8.1475 1.7082 14.4748 -11.0902 -3.3845 -21.5411 8.1475 1.7082 -968.7984 -367.0119 46.6201 -425.1823 -202.6509 60.9717 -375.4473 -110.1719 25.2390 15.0091 -9554.2807 -2821.4359 -590.4665 -1785.2848 540.5703 -1579.2550 213.6073 296.5449 196.5846 -2471.0744 -1878.2003 -558.8101 156.1789 153.3601 -473.2741 0 -1312.1073332 3.674E-9 9.649E-6 10.7616412,-8.2453265,-2.5163148,-16.0152949,6.0574444,1.2699842 C01 [X(C8H12B1Cl2N1)] 0.2411712 -1.8138685 0.5701955 -0.000002288 0.000001659 0.000000386 -0.000005614 0.000000315 -0.000000455 0.000000031 0.000006072 -0.000000276 -0.000003190 -0.000001204 0.000003747 0.000007550 0.000005181 0.000001009 -0.000000183 0.000002627 -0.000002277 0.000002576 -0.000001225 0.000003453 -0.000001951 -0.000000510 0.000002670 0.000006836 -0.000003763 -0.000002477 0.000001465 -0.000000359 0.000003733 -0.000005923 0.000001950 -0.000013887 -0.000003566 -0.000007791 0.000007658 -0.000000266 0.000001034 -0.000005439 0.000002078 -0.000002149 0.000000030 0.000000129 -0.000001069 -0.000000776 -0.000000908 0.000008663 -0.000004980 -0.000002054 -0.000003526 0.000000959 0.000002441 0.000001156 0.000001930 -0.000002595 0.000000719 0.000003283 -0.000000992 0.000000175 0.000002054 0.000003460 -0.000049190 -0.000014477 -0.000002871 0.000051311 0.000019007 -0.000002338 -0.000000392 -0.000000158 0.000008175 -0.000009683 -0.000004716 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3242,.4615,.1237;1.4011,.3389,.1297;2.2246,1.4333,-.0919;1.9637,-.9086,.3716;3.6198,1.311,-.0982;1.7755,2.407,-.2569;3.3437,-1.0532,.3797;1.3295,-1.7691,.553;4.1717,.0407,.1352;3.7805,-2.0274,.5686;4.4847,2.5967,-.3776;6.1246,-.6078,-1.1319;5.716,-.0299,-1.96;7.2125,-.506,-1.1397;5.8683,-1.668,-1.279;6.1425,-.8242,1.279;5.936,-1.9034,1.2418;7.2267,-.6899,1.2991;5.7248,-.4186,2.202;5.6025,-.0967,.1352;5.873,2.4677,.6449;5.9042,1.6982,.4656;5.295,2.7936,-1.9778;3.9926,4.143,.4099; Gaussian 16 GINC-IRENE3082 ZOUBRITL Me_Cl-TS1 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 0 191.8093 AuxInfo=1/0/N:12,16,2,4,3,7,5,9,11,23,24,20;21;22/E:(1,2)(10,11);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3;;/rA:24nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0ClCl/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;/rC:.3242,.4615,.1237;1.4011,.3389,.1297;2.2246,1.4333,-.0919;1.9637,-.9086,.3716;3.6198,1.311,-.0982;1.7755,2.407,-.2569;3.3437,-1.0532,.3797;1.3295,-1.7691,.553;4.1717,.0407,.1352;3.7805,-2.0274,.5685;4.4847,2.5967,-.3776;6.1246,-.6078,-1.1319;5.716,-.0299,-1.96;7.2125,-.506,-1.1397;5.8683,-1.668,-1.279;6.1425,-.8242,1.279;5.936,-1.9034,1.2418;7.2267,-.6899,1.2991;5.7248,-.4186,2.202;5.6025,-.0967,.1352;5.873,2.4677,.6449;5.9042,1.6982,.4656;5.295,2.7936,-1.9778;3.9926,4.143,.4099; Me_Cl-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0839 1.3874 1.3897 1.4006 1.0848 1.3876 1.0842 1.4046 1.5745 1.3936 1.0843 1.4374 1.729 1.8044 1.8037 1.0894 1.0927 1.1005 1.4627 1.0995 1.0927 1.0913 1.4592 0.7908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9766 120.3078 119.7126 121.5404 119.1169 119.3412 119.8125 120.317 119.8705 118.0116 118.4703 123.516 120.539 119.6912 119.7672 120.3706 118.5275 121.0955 105.9738 119.5474 118.2097 99.9031 91.4208 114.5931 108.5795 108.7922 109.8292 108.7073 109.2064 111.6667 107.9178 108.7576 113.1647 108.5804 108.6825 109.632 112.8749 114.5849 111.885 88.2929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 12 -179.669 0.7778 0.961 -178.5921 -179.8596 0.1927 -0.4917 179.5606 -0.3466 179.138 179.2056 -1.3097 -0.5778 -179.9935 179.3701 -0.0456 -0.7287 -179.8171 179.8147 0.7263 142.7316 -105.6824 42.1978 -37.8142 73.7719 -138.3479 1.1982 -179.7371 -179.3865 -0.3219 -99.0045 131.3587 81.914 -47.7228 41.0612 -83.7366 160.9908 50.1008 -178.8963 169.0663 -59.9308 -70.6784 60.3245 72.1102 -58.0145 -168.027 61.8483 -49.4893 -179.614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01932 0.00289 0.00383 0.00425 0.00622 0.01229 0.01737 0.01806 0.02054 0.02235 0.02328 0.02538 0.02747 0.02899 0.02936 0.03746 0.03978 0.06107 0.06132 0.06176 0.06200 0.06267 0.10195 0.11124 0.11485 0.11883 0.12315 0.12639 0.12748 0.12843 0.13383 0.15643 0.15875 0.16577 0.17128 0.17524 0.18754 0.18929 0.19230 0.19316 0.19808 0.20881 0.21695 0.22716 0.24402 0.26004 0.30026 0.31772 0.32153 0.33836 0.33865 0.34107 0.34447 0.35167 0.35943 0.36149 0.36297 0.36318 0.36506 0.37425 0.40124 0.43760 0.46733 0.48142 0.51486 0.63031 R13 D25 D22 R24 D24 1 0.86663 -0.23766 -0.21103 -0.16462 -0.14997 A23 D21 A11 A12 R14 Angle between quadratic step and forces= 82.27 degrees. 1 2 0.00037302 0.00000008 0.00000008 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 R24 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 A40 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 2.04829 2.62176 2.62615 2.64674 2.05002 2.62210 2.04893 2.65429 2.97535 2.63346 2.04895 2.71620 3.26741 3.40982 3.40851 2.05865 2.06488 2.07972 2.76419 2.07770 2.06485 2.06217 2.75741 1.49434 2.09399 2.09977 2.08938 2.12128 2.07898 2.08290 2.09112 2.09993 2.09213 2.05969 2.06770 2.15576 2.10380 2.08901 2.09033 2.10086 2.06870 2.11351 1.84959 2.08650 2.06315 1.74364 1.59559 2.00003 1.89507 1.89878 1.91688 1.89730 1.90601 1.94895 1.88352 1.89818 1.97510 1.89509 1.89687 1.91344 1.97004 1.99988 1.95276 1.54100 -3.13581 0.01358 0.01677 -3.11702 -3.13914 0.00336 -0.00858 3.13392 -0.00605 3.12655 3.12773 -0.02286 -0.01009 -3.14148 3.13060 -0.00080 -0.01272 -3.13840 3.13836 0.01268 2.49114 -1.84451 0.73649 -0.65998 1.28756 -2.41463 0.02091 -3.13700 -3.13089 -0.00562 -1.72795 2.29264 1.42967 -0.83292 0.71665 -1.46148 2.80982 0.87442 -3.12233 2.95076 -1.04599 -1.23357 1.05286 1.25856 -1.01254 -2.93262 1.07946 -0.86375 -3.13486 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00069 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00012 0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00027 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00002 -0.00000 -0.00003 -0.00006 0.00003 -0.00018 -0.00009 0.00028 0.00038 0.00026 0.00040 0.00050 0.00037 0.00004 -0.00005 0.00007 -0.00002 0.00039 0.00036 0.00048 0.00045 -0.00070 -0.00077 -0.00074 0.00021 0.00026 0.00020 0.00024 0.00019 0.00023 0.00042 0.00038 0.00041 0.00037 0.00044 0.00040 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00069 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00012 0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00027 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00000 -0.00004 -0.00003 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00002 -0.00000 -0.00003 -0.00006 0.00003 -0.00018 -0.00009 0.00028 0.00038 0.00026 0.00040 0.00050 0.00037 0.00004 -0.00005 0.00007 -0.00002 0.00039 0.00036 0.00048 0.00045 -0.00070 -0.00077 -0.00074 0.00021 0.00026 0.00020 0.00024 0.00019 0.00023 0.00042 0.00038 0.00041 0.00037 0.00044 0.00040 2.04830 2.62177 2.62616 2.64675 2.05003 2.62212 2.04893 2.65430 2.97536 2.63347 2.04896 2.71618 3.26672 3.40984 3.40852 2.05867 2.06489 2.07972 2.76420 2.07771 2.06486 2.06217 2.75740 1.49421 2.09399 2.09977 2.08937 2.12128 2.07898 2.08289 2.09113 2.09993 2.09213 2.05969 2.06768 2.15578 2.10380 2.08901 2.09033 2.10086 2.06868 2.11353 1.84971 2.08651 2.06310 1.74364 1.59557 2.00000 1.89505 1.89878 1.91690 1.89730 1.90600 1.94896 1.88352 1.89817 1.97507 1.89510 1.89689 1.91345 1.97006 1.99991 1.95274 1.54128 -3.13582 0.01359 0.01680 -3.11697 -3.13915 0.00336 -0.00862 3.13389 -0.00602 3.12669 3.12773 -0.02275 -0.01008 -3.14150 3.13060 -0.00082 -0.01278 -3.13837 3.13818 0.01259 2.49142 -1.84412 0.73675 -0.65958 1.28806 -2.41425 0.02096 -3.13705 -3.13082 -0.00564 -1.72757 2.29300 1.43015 -0.83247 0.71595 -1.46225 2.80908 0.87463 -3.12207 2.95096 -1.04575 -1.23338 1.05309 1.25898 -1.01217 -2.93221 1.07982 -0.86331 -3.13446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.001550 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.708696e-09 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 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 21 2 3 4 5 6 7 8 9 11 9 10 20 21 23 24 13 14 15 20 17 18 19 20 22 1.0839 1.3874 1.3897 1.4006 1.0848 1.3876 1.0842 1.4046 1.5745 1.3936 1.0843 1.4374 1.729 1.8044 1.8037 1.0894 1.0927 1.1005 1.4627 1.0995 1.0927 1.0913 1.4592 0.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 22 119.9766 120.3078 119.7126 121.5404 119.1169 119.3412 119.8125 120.317 119.8705 118.0116 118.4703 123.516 120.539 119.6912 119.7672 120.3706 118.5275 121.0955 105.9738 119.5474 118.2097 99.9031 91.4208 114.5931 108.5795 108.7922 109.8292 108.7073 109.2064 111.6667 107.9178 108.7576 113.1647 108.5804 108.6825 109.632 112.8749 114.5849 111.885 88.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 23 24 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 24 21 23 24 5 20 5 20 12 16 12 16 22 22 22 9 16 9 16 9 16 9 12 9 12 9 -179.669 0.7778 0.961 -178.5921 -179.8596 0.1927 -0.4917 179.5606 -0.3466 179.138 179.2056 -1.3097 -0.5778 -179.9935 179.3701 -0.0456 -0.7287 -179.8171 179.8147 0.7263 142.7316 -105.6824 42.1978 -37.8142 73.7719 -138.3479 1.1982 -179.7371 -179.3865 -0.3219 -99.0045 131.3587 81.914 -47.7228 41.0612 -83.7366 160.9908 50.1008 -178.8963 169.0663 -59.9308 -70.6784 60.3245 72.1102 -58.0145 -168.027 61.8483 -49.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.083909 0.000000 2.145318 1.387374 0.000000 2.150911 1.389697 2.401524 0.000000 3.410579 2.432981 1.400595 2.808932 0.000000 2.456862 2.136902 1.084824 3.379817 2.151174 0.000000 3.387762 2.402898 2.767210 1.387558 2.427795 3.851868 0.000000 2.483999 2.151287 3.387089 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5.879090 5.062474 3.851506 5.506631 2.921801 3.936644 4.915588 6.553477 3.647584 5.658600 1.804401 3.601865 2.854730 3.907256 4.552190 4.940971 5.730512 5.157886 5.288916 3.593460 2.705285 2.746132 0.000000 5.205074 4.611421 3.274186 5.443933 2.901243 2.893788 5.236636 6.485771 4.115391 6.176111 1.803704 5.430773 5.098981 5.863649 6.335439 5.481796 6.405311 5.882729 5.198017 4.543351 2.529344 3.103928 3.036141 0.000000 0.8353447 0.5696355 0.4218417 1 -1312.10733323 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.18D-14 1.33D-09 XBig12= 7.86D+01 2.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.18D-14 1.33D-09 XBig12= 7.23D+00 3.18D-01. 72 vectors produced by pass 2 Test12= 2.18D-14 1.33D-09 XBig12= 1.77D-01 6.69D-02. 72 vectors produced by pass 3 Test12= 2.18D-14 1.33D-09 XBig12= 2.02D-03 7.58D-03. 72 vectors produced by pass 4 Test12= 2.18D-14 1.33D-09 XBig12= 1.84D-05 4.82D-04. 72 vectors produced by pass 5 Test12= 2.18D-14 1.33D-09 XBig12= 1.89D-07 4.43D-05. 72 vectors produced by pass 6 Test12= 2.18D-14 1.33D-09 XBig12= 1.37D-09 3.05D-06. 25 vectors produced by pass 7 Test12= 2.18D-14 1.33D-09 XBig12= 8.62D-12 2.73D-07. 3 vectors produced by pass 8 Test12= 2.18D-14 1.33D-09 XBig12= 5.63D-14 2.14D-08. 2 vectors produced by pass 9 Test12= 2.18D-14 1.33D-09 XBig12= 3.70D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 75 vectors. Isotropic polarizability for W= 0.000000 163.17 Bohr**3. 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11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|24 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 0.27216 0.49353 0.02349 -0.04142 0.01446 0.00437 0.00572 1.10440 0.88470 0.23274 0.23671 0.17038 0.75480 0.52398 0.53070 0.43586 0.45468 0.24495 0.16076 0.35895 0.25042 0.07682 -0.01573 0.01464 0.00445 0.00434 0.01033 0.02239 0.01686 1.10444 0.88469 0.23531 0.23369 0.16644 0.75791 0.52934 0.52655 0.42573 0.45452 0.16826 0.25500 0.35569 -0.04063 -0.05078 0.17681 0.03242 0.00399 0.01057 0.00517 0.01949 0.02081 1.10442 0.88469 0.23681 0.23345 0.16739 0.75743 0.53116 0.52608 0.42896 0.44767 0.19083 0.22892 0.35317 0.16921 0.00621 0.07492 0.01175 0.00397 0.00952 0.00652 0.01731 0.02200 1.10439 0.88478 0.23439 0.23096 0.17135 0.75280 0.53635 0.53245 0.44053 0.42412 0.18869 0.19035 0.36134 -0.19485 -0.50183 -0.12194 -0.04273 0.00399 0.00897 0.00682 0.01599 0.01841 0.27269 0.48406 0.03899 -0.04711 0.00588 0.01317 0.00572 1.10437 0.88469 0.23874 0.22918 0.17447 0.75359 0.53114 0.51743 0.44283 0.44489 0.16029 0.22406 0.36575 -0.06200 0.00024 0.01011 0.02946 0.00406 0.01015 0.00512 0.01629 0.02045 0.27224 0.49297 0.02070 -0.04451 0.00782 0.01077 0.00589 1.10451 0.88475 0.20546 0.23918 0.18013 0.75635 0.49014 0.53511 0.45310 0.39726 0.04951 0.20876 0.36325 0.31554 0.06247 -0.17371 -0.00608 0.00625 0.01129 0.01172 0.03191 0.03477 0.27226 0.48951 0.04864 -0.02646 0.00616 0.01285 0.00616 1.13323 0.85456 0.10265 0.17550 0.11823 0.66595 0.28393 0.43512 0.34906 0.33774 0.19260 0.14339 0.10138 0.30526 0.08800 0.13590 0.08497 0.03950 0.03933 0.04491 0.03402 0.03630 1.10438 0.88488 0.22108 0.21814 0.19572 0.73993 0.52270 0.51944 0.47716 0.48479 0.31865 0.31598 0.20305 0.10800 0.03857 0.00400 -0.02929 0.01605 0.01059 0.01601 0.01729 0.00429 0.27263 0.46984 0.05571 0.05908 0.00573 0.00754 0.00904 0.27293 0.47953 0.04894 -0.01457 0.01300 0.00480 0.00343 0.27200 0.48029 0.05876 -0.00046 0.00483 0.01244 0.00357 1.10437 0.88491 0.22085 0.21358 0.20169 0.73690 0.52268 0.51039 0.48735 0.50152 0.32623 0.29184 0.22753 0.08360 0.02718 -0.01395 -0.02831 0.01645 0.01025 0.01329 0.01951 0.00480 0.27246 0.48050 0.07023 0.01134 0.00490 0.01281 0.00363 0.27269 0.47923 0.05007 0.00355 0.01286 0.00465 0.00369 0.27257 0.47726 0.03410 -0.00877 0.00575 0.00548 0.01009 1.09538 0.89604 0.24198 0.31527 0.23041 0.83947 0.56930 0.68626 0.55043 0.73960 0.33563 0.59594 0.33844 -0.34780 -0.03839 -0.01837 -0.05414 0.00804 0.00723 0.00794 0.00728 0.00378 0.25954 0.53765 0.12268 -0.04217 0.00199 0.01142 0.00241 0.23130 0.44204 0.21809 -0.03543 0.00179 0.02313 0.00133 0.77752 1.18743 0.89450 1.08838 0.98966 1.05424 -0.06333 -0.07098 -0.08762 -0.04922 1.54301 1.54114 1.54662 0.42694 0.43031 0.42008 0.37184 0.39234 0.33700 1.00549 1.05525 0.87550 0.48829 0.54317 0.28009 0.00666 0.00603 0.00260 0.00076 0.00085 0.77752 1.18743 0.89442 1.08856 0.99052 1.05385 -0.10538 -0.08646 -0.03228 -0.07661 1.54228 1.54591 1.54263 0.42829 0.42141 0.42764 0.37936 0.34441 0.37592 1.02736 0.89688 1.01592 0.51889 0.31723 0.47444 0.00194 0.00114 0.00558 0.00474 0.00373 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 24 H C C C C H C H C H B C H H H C H H H N H H Cl Cl 0.227692 -0.478120 -0.275423 -0.412406 0.754652 0.226595 -0.105294 0.234114 -0.161656 0.190879 -0.701506 -0.391411 0.120435 0.191935 0.168573 -0.362648 0.144136 0.173261 0.203518 -0.009711 0.106486 0.117738 0.005439 0.032721 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 C C C C C C B C C N Cl Cl -0.250428 -0.048828 -0.178292 0.754652 0.085584 -0.161656 -0.595020 0.089533 0.158267 0.108028 0.005439 0.032721 -0.00000 177.363 -1.889 187.070 -8.582 -9.109 125.074 166.115 -3.730 174.339 -5.977 -5.690 126.584 -455.8334 -7.7045 -0.0019 -0.0016 0.0007 4.4599 8.4632 57.9819 68.1484 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 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|A|A|A -455.8331 57.9756 68.1392 97.9234 130.6540 154.8936 191.8118 224.7132 248.3649 255.2530 276.5965 344.8162 356.3938 380.5866 464.0515 491.9654 539.0790 559.4690 576.7328 587.2966 623.8704 674.6478 766.9875 770.4419 803.4601 850.0135 862.6987 896.3599 909.0285 979.5082 991.6561 1025.1163 1073.6706 1080.2581 1107.2805 1127.2722 1136.9894 1183.8744 1193.4186 1203.2026 1233.8646 1245.6943 1301.1610 1320.4083 1346.0554 1448.0587 1472.2720 1483.7251 1485.0663 1498.0294 1502.2346 1520.5891 1532.1698 1639.1416 1671.9947 2989.8889 2999.2309 3091.2268 3095.1544 3139.4244 3158.5019 3186.8455 3193.8361 3204.7454 3215.2649 3640.0472 1.4974 6.7315 3.9883 3.6449 4.1837 3.8943 6.5267 1.7020 2.6273 1.2108 2.1469 3.9285 3.3637 4.6327 2.5598 2.2607 1.8701 1.7087 2.9575 3.2198 1.8887 2.7971 4.5280 1.8941 2.1240 2.4726 1.3872 5.7387 1.5707 3.2146 1.3879 1.3239 1.5145 2.2397 1.1920 1.3644 1.5353 1.6597 1.1493 1.6279 2.7819 3.9039 1.7868 4.1040 2.6466 1.1555 1.2434 1.3119 1.3902 1.0539 1.0823 1.1103 2.4008 6.1652 5.9547 1.0513 1.0486 1.0861 1.0858 1.1041 1.1013 1.0861 1.0897 1.0937 1.0990 1.0093 0.1833 0.0133 0.0109 0.0206 0.0421 0.0550 0.1415 0.0506 0.0955 0.0465 0.0968 0.2752 0.2517 0.3954 0.3248 0.3224 0.3202 0.3151 0.5796 0.6543 0.4331 0.7501 1.5694 0.6624 0.8079 1.0526 0.6083 2.7166 0.7647 1.8171 0.8041 0.8197 1.0286 1.5399 0.8611 1.0215 1.1694 1.3705 0.9644 1.3885 2.4953 3.5692 1.7823 4.2157 2.8253 1.4276 1.5880 1.7016 1.8065 1.3934 1.4391 1.5126 3.3207 9.7595 9.8081 5.5374 5.5577 6.1146 6.1289 6.4112 6.4732 6.4991 6.5490 6.6182 6.6941 7.8795 521.9275 1.3314 0.4259 0.1019 1.7769 3.6928 5.1348 0.5172 1.9286 0.3012 0.6341 1.6976 1.7604 1.4062 19.6851 11.7779 4.6179 3.5898 43.4920 75.1053 31.6684 33.7854 17.9783 97.2181 6.6118 196.7857 140.1501 131.3233 18.2519 38.0379 0.6954 0.0582 13.2440 5.5891 11.1676 12.3317 17.9119 11.6144 0.9069 7.4863 103.1319 31.6778 15.1529 25.2056 22.7382 1.4152 10.3064 7.6197 14.7025 15.1911 26.0883 8.2472 65.1379 19.3655 31.8957 96.6832 102.8228 34.6406 31.6960 21.2612 13.0092 1.0708 3.7972 20.6029 18.7861 1078.3325 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.15 0.06 -0.12 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.04 -0.00 -0.01 -0.01 0.02 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.01 0.53 0.16 0.48 0.42 0.30 0.38 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.03 0.00 0.16 -0.03 0.00 0.12 -0.04 -0.01 0.01 -0.02 0.02 0.18 -0.04 -0.01 -0.04 -0.04 -0.02 -0.03 -0.02 0.01 0.12 -0.01 0.03 0.28 -0.03 -0.00 0.00 -0.01 0.03 0.17 0.01 -0.02 0.02 -0.09 0.14 -0.15 -0.17 0.18 -0.08 -0.09 0.19 -0.21 -0.05 0.14 -0.20 0.05 -0.10 -0.18 0.10 -0.10 -0.31 0.05 -0.06 -0.22 0.08 -0.23 -0.11 -0.03 0.01 -0.07 -0.24 -0.04 0.17 -0.15 -0.03 0.09 0.25 -0.02 0.13 -0.15 0.00 -0.11 -0.01 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