Gaussian 09 GINC-KIMIK2065 CBGUSER 000256198 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.03309999999988 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22914.inp" -scrdir="/scratch/" chk=000256198.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256198 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R26 R27 R28 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 8 9 4 6 7 5 10 8 16 17 9 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.7894 1.7856 1.3374 1.4877 1.4876 1.2733 1.439 1.5301 1.1119 1.1198 1.5299 1.1153 1.1201 1.1101 1.1042 1.1076 1.1074 1.4094 1.4066 1.3947 1.0892 1.3965 1.0895 1.4001 1.0893 1.3982 1.0893 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 6 3 4 3 3 3 8 8 16 3 3 3 9 9 18 1 1 1 6 6 20 2 2 2 7 7 22 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 125.5129 114.8574 118.5788 117.5015 117.4321 111.2607 109.1885 108.8545 111.2018 109.6959 106.4996 111.1138 109.2117 109.967 109.8105 110.1495 106.475 108.0408 108.0332 107.9266 111.4505 112.8878 108.3363 110.2481 107.3643 107.3868 112.4611 110.9506 108.2287 114.9498 124.4996 120.4787 119.2861 119.9156 120.7976 119.3575 120.2638 120.3784 120.4673 119.6819 119.8508 120.4202 119.6252 119.9546 119.9898 119.9561 120.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 7 4 4 4 7 7 7 4 4 4 6 6 6 3 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 8 16 17 8 16 17 9 18 19 9 18 19 10 11 12 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 2.3837 170.4264 74.988 -161.8982 -46.0105 -92.651 30.4628 146.3505 109.277 -129.4389 -12.943 -81.795 39.4892 155.9851 174.779 156.4729 -26.6091 170.466 -70.9936 51.1989 48.5132 167.0536 -70.7539 -69.03 49.5104 171.7029 -81.8991 37.8841 159.2659 157.1683 -83.0485 38.3334 40.2148 159.998 -78.6201 177.2725 -2.4221 0.2196 -179.475 -176.8953 2.9073 -0.138 179.6647 -0.1191 179.9743 179.5728 -0.3339 -0.0452 179.9105 -179.8476 0.1082 -0.0619 -179.9264 179.8446 -0.0199 0.1453 -179.9903 -179.8103 0.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 6749 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.65D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00341 0.00431 0.00575 0.00734 0.01095 0.01855 0.02003 0.02058 0.02072 0.02102 0.02105 0.02116 0.02125 0.02131 0.03218 0.03931 0.04507 0.04883 0.05359 0.05385 0.05534 0.05567 0.05867 0.07986 0.09194 0.09650 0.12603 0.13009 0.15122 0.15739 0.15960 0.16000 0.16000 0.16001 0.16011 0.16053 0.16152 0.20144 0.20987 0.21986 0.22051 0.22342 0.22699 0.22855 0.23652 0.24614 0.25092 0.26131 0.26473 0.27460 0.29421 0.29889 0.31705 0.31800 0.32082 0.32453 0.32569 0.32862 0.32882 0.33242 0.33479 0.34321 0.34873 0.34891 0.34913 0.34996 0.35186 0.38467 0.40698 0.41486 0.41832 0.44793 0.45507 0.46067 0.48019 0.63533 0.81247 RFO step: Lambda=-8.94279792D-08. 1 2 0.00079921 0.00000029 0.00000016 0.00000001 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 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.57521 3.55568 2.59443 2.79467 2.76846 2.47904 2.70856 2.90544 2.08551 2.08693 2.90175 2.09955 2.08257 2.07442 2.07905 2.08001 2.08050 2.68253 2.69114 2.66630 2.06977 2.66165 2.06779 2.67293 2.07050 2.67863 2.07148 2.07036 2.14081 2.00915 2.13199 1.97856 1.98898 1.94205 1.89530 1.89462 1.92220 1.90492 1.90421 2.00678 1.91626 1.86260 1.86952 1.92119 1.88462 1.89854 1.85422 1.84311 1.94382 1.96981 1.94713 1.94481 1.84255 1.85095 1.97239 1.92695 1.92075 2.01160 2.18401 2.08751 2.09950 2.06623 2.11746 2.08890 2.08187 2.11240 2.09675 2.08999 2.09644 2.10630 2.08741 2.08946 2.08738 2.09864 2.09715 -0.06285 3.13118 1.39695 -2.76779 -0.69961 -1.80072 0.31772 2.38590 1.92535 -2.24868 -0.21037 -1.16410 0.94506 2.98337 3.10755 3.04123 -0.11258 3.06823 -1.17713 1.02882 0.96557 3.00339 -1.07384 -1.12450 0.91333 3.11928 -1.13468 0.93673 3.09639 3.01397 -1.19781 0.96185 0.96917 3.04058 -1.08294 3.13945 -0.00096 0.00934 -3.13106 -3.13778 -0.00234 -0.00889 3.12654 -0.00378 3.14039 3.13660 -0.00242 0.00294 3.13873 -3.13239 0.00341 -0.00224 -3.13786 3.13677 0.00114 0.00265 3.13828 -3.13314 0.00249 -0.00001 -0.00003 0.00009 -0.00003 0.00000 0.00012 0.00001 0.00004 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00006 0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00012 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00007 0.00013 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00006 0.00002 -0.00004 -0.00002 -0.00008 0.00003 0.00006 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00031 0.00031 0.00050 0.00052 0.00049 0.00050 0.00052 0.00049 0.00010 0.00009 0.00005 0.00009 0.00009 0.00005 0.00021 -0.00012 -0.00006 0.00023 0.00020 0.00026 0.00023 0.00020 0.00026 0.00026 0.00023 0.00029 0.00010 0.00007 0.00019 0.00013 0.00010 0.00022 0.00017 0.00014 0.00025 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00009 -0.00025 0.00015 -0.00009 -0.00004 0.00015 0.00004 0.00014 0.00002 0.00004 0.00010 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00007 -0.00002 0.00005 -0.00015 0.00016 0.00008 -0.00020 -0.00003 -0.00020 0.00022 0.00013 -0.00014 -0.00007 0.00021 -0.00011 0.00007 0.00004 -0.00011 -0.00006 0.00013 0.00013 -0.00013 0.00004 0.00007 0.00010 0.00004 -0.00010 -0.00008 -0.00001 -0.00008 0.00012 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00048 0.00038 0.00070 0.00037 0.00039 -0.00023 -0.00056 -0.00053 -0.00016 -0.00045 -0.00032 0.00070 0.00041 0.00055 0.00034 0.00036 0.00001 -0.00032 -0.00038 -0.00032 0.00001 -0.00005 0.00001 -0.00016 -0.00022 -0.00017 -0.00042 -0.00031 -0.00046 -0.00016 -0.00005 -0.00020 -0.00019 -0.00008 -0.00023 -0.00019 -0.00019 0.00013 0.00014 0.00023 0.00019 -0.00013 -0.00017 -0.00007 -0.00004 -0.00007 -0.00005 0.00005 0.00004 0.00010 0.00009 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00005 0.00003 0.00005 -0.00004 -0.00014 0.00014 -0.00009 -0.00002 0.00014 0.00003 0.00012 0.00001 0.00006 0.00009 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00003 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00016 0.00009 -0.00021 -0.00002 -0.00018 0.00022 0.00010 -0.00015 -0.00010 0.00026 -0.00009 0.00008 0.00000 -0.00013 -0.00007 0.00009 0.00012 -0.00008 0.00006 0.00004 0.00008 -0.00004 -0.00007 -0.00002 0.00002 -0.00009 0.00012 -0.00004 0.00004 0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00018 0.00069 0.00119 0.00089 0.00088 0.00027 -0.00003 -0.00005 -0.00006 -0.00036 -0.00026 0.00080 0.00050 0.00060 0.00055 0.00024 -0.00004 -0.00008 -0.00017 -0.00006 0.00024 0.00015 0.00027 0.00009 0.00000 0.00012 -0.00031 -0.00024 -0.00028 -0.00003 0.00005 0.00001 -0.00002 0.00006 0.00002 -0.00016 -0.00016 0.00010 0.00011 0.00020 0.00015 -0.00010 -0.00015 -0.00006 -0.00002 -0.00006 -0.00002 0.00005 0.00004 0.00010 0.00009 0.00001 -0.00003 -0.00004 -0.00008 0.00000 0.00004 0.00001 0.00005 3.57517 3.55554 2.59457 2.79458 2.76844 2.47918 2.70858 2.90556 2.08552 2.08699 2.90185 2.09958 2.08257 2.07440 2.07904 2.08003 2.08051 2.68254 2.69115 2.66629 2.06975 2.66159 2.06776 2.67285 2.07048 2.67862 2.07145 2.07033 2.14080 2.00914 2.13196 1.97853 1.98914 1.94215 1.89508 1.89460 1.92202 1.90514 1.90431 2.00663 1.91616 1.86286 1.86943 1.92127 1.88462 1.89840 1.85415 1.84319 1.94394 1.96974 1.94718 1.94485 1.84263 1.85091 1.97232 1.92693 1.92077 2.01152 2.18414 2.08747 2.09954 2.06623 2.11741 2.08888 2.08185 2.11244 2.09673 2.09003 2.09642 2.10635 2.08738 2.08944 2.08737 2.09862 2.09719 -0.06303 3.13187 1.39815 -2.76689 -0.69873 -1.80045 0.31769 2.38585 1.92528 -2.24904 -0.21063 -1.16331 0.94556 2.98396 3.10810 3.04147 -0.11262 3.06815 -1.17730 1.02876 0.96581 3.00354 -1.07358 -1.12440 0.91333 3.11940 -1.13499 0.93649 3.09612 3.01394 -1.19776 0.96187 0.96915 3.04064 -1.08292 3.13928 -0.00112 0.00945 -3.13096 -3.13758 -0.00219 -0.00899 3.12639 -0.00384 3.14038 3.13653 -0.00244 0.00299 3.13877 -3.13229 0.00349 -0.00223 -3.13790 3.13673 0.00106 0.00265 3.13832 -3.13313 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.002524 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079478e-07 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 R26 R27 R28 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 8 9 4 6 7 5 10 8 16 17 9 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.8919 1.8816 1.3729 1.4789 1.465 1.3119 1.4333 1.5375 1.1036 1.1044 1.5355 1.111 1.102 1.0977 1.1002 1.1007 1.101 1.4195 1.4241 1.4109 1.0953 1.4085 1.0942 1.4145 1.0957 1.4175 1.0962 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 4 4 6 3 4 3 3 3 8 8 16 3 3 3 9 9 18 1 1 1 6 6 20 2 2 2 7 7 22 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 5 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 122.6594 115.1158 122.1539 113.3629 113.9603 111.2715 108.5925 108.5536 110.134 109.1438 109.1032 114.9802 109.7935 106.719 107.1157 110.076 107.981 108.7781 106.239 105.6022 111.3725 112.862 111.5621 111.4295 105.5706 106.0518 113.0095 110.4064 110.0509 115.2564 125.1348 119.6052 120.2926 118.3861 121.3213 119.685 119.2824 121.0316 120.1349 119.7477 120.1173 120.6819 119.5998 119.7175 119.5981 120.2431 120.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 7 4 4 4 7 7 7 4 4 4 6 6 6 3 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 12 12 5 5 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 5 8 16 17 8 16 17 9 18 19 9 18 19 10 11 12 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -3.6011 179.4033 80.0396 -158.5824 -40.0846 -103.1738 18.2042 136.7021 110.3143 -128.8399 -12.0533 -66.6981 54.1477 170.9343 178.0495 174.2497 -6.4503 175.7967 -67.4445 58.947 55.323 172.0818 -61.5267 -64.4288 52.3299 178.7214 -65.0123 53.6708 177.4103 172.6876 -68.6293 55.1102 55.5295 174.2126 -62.0479 179.877 -0.0551 0.5353 -179.3968 -179.7815 -0.1343 -0.5096 179.1376 -0.2164 179.9313 179.7137 -0.1386 0.1684 179.8361 -179.4724 0.1952 -0.1282 -179.7864 179.7236 0.0654 0.1516 179.8101 -179.5156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.03309999999988 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053104 0.000000 4.044003 3.358482 0.000000 4.888639 3.638284 1.337441 0.000000 4.760354 4.732551 2.232214 1.273294 0.000000 2.690521 4.461886 1.487746 2.512727 2.791239 0.000000 4.838519 2.723913 1.487606 2.382102 3.551094 2.558083 0.000000 1.789417 5.745274 2.491044 3.219256 3.239173 1.530053 3.390818 0.000000 5.619842 1.785584 2.488606 3.379025 4.506388 3.282710 1.529887 4.463732 0.000000 6.063932 5.448455 3.546561 2.319505 1.438966 4.227925 4.696107 4.578657 5.598677 0.000000 6.297378 6.831058 4.617975 3.524678 2.401691 4.989118 5.867643 5.017954 6.860183 1.409425 0.000000 7.278226 5.169026 4.176769 2.871147 2.518312 5.152918 5.043891 5.714964 5.750250 1.406578 2.444591 0.000000 7.661008 7.774647 5.898994 4.710907 3.692602 6.361981 7.071709 6.403640 8.018254 2.419683 1.394713 2.805125 0.000000 8.480419 6.379218 5.565345 4.250449 3.770543 6.491799 6.412947 6.960437 7.102358 2.419677 2.806129 1.396536 2.423219 0.000000 8.650936 7.585213 6.297891 5.004992 4.228898 7.009698 7.308329 7.256939 8.127194 2.794147 2.426021 2.425403 1.400056 1.398179 0.000000 2.795469 4.390154 2.130058 3.373234 3.829824 1.111908 2.650044 2.192703 2.959812 5.254841 6.074242 6.071223 7.436591 7.435801 8.033909 0.000000 2.963457 4.808565 2.131683 2.757587 2.631144 1.119788 3.419692 2.179419 3.918528 3.964922 4.610262 4.942378 5.950291 6.210279 6.640281 1.788156 0.000000 4.419728 3.677957 2.132769 3.169634 4.205643 2.697802 1.115280 3.133791 2.177369 5.431644 6.467588 5.934193 7.725812 7.291269 8.087474 2.605675 3.752362 0.000000 5.703404 2.764303 2.146052 2.450888 3.698933 3.463159 1.120085 4.104934 2.185342 4.582701 5.805279 4.712853 6.885545 6.003972 6.974170 3.728848 4.262833 1.790805 0.000000 2.379966 6.217905 2.860921 3.122190 2.766990 2.194470 3.981266 1.110110 5.166771 3.924618 4.126546 5.189137 5.487431 6.320320 6.448570 3.113967 2.473125 3.894138 4.497093 0.000000 2.374388 5.802460 2.726639 3.496136 3.781524 2.207850 3.179653 1.104232 4.411538 5.062709 5.572128 6.096090 6.920423 7.347303 7.706174 2.644174 3.119316 2.631786 3.765605 1.795255 0.000000 5.193959 2.365486 2.631734 3.669350 4.595000 2.961770 2.205012 4.307429 1.107587 5.781339 6.964860 6.064921 8.171092 7.427435 8.376285 2.406055 3.416060 2.705990 3.105892 5.079326 4.468032 0.000000 6.158499 2.365653 3.426330 4.358311 5.524577 4.105525 2.185949 5.124161 1.107375 6.617497 7.874851 6.736111 9.032584 8.070015 9.122512 3.609217 4.850544 2.403269 2.662695 5.926378 4.891671 1.794537 0.000000 5.593575 7.286452 4.662390 3.796562 2.585331 4.726637 5.997888 4.507699 7.061148 2.168892 1.089209 3.428922 2.164998 3.895288 3.417216 5.820470 4.321832 6.447903 6.078861 3.510952 5.130662 7.072463 8.056249 0.000000 7.413401 4.224697 3.864183 2.656857 2.782034 5.035980 4.486589 5.799925 5.016025 2.170325 3.432066 1.089547 3.894665 2.162495 3.414001 5.822945 4.936935 5.471727 4.082142 5.469360 6.100912 5.417731 5.961138 4.328563 0.000000 8.077060 8.820974 6.769350 5.646546 4.554011 7.083871 7.990034 6.968356 8.983717 3.408306 2.153233 3.894410 1.089297 3.409223 2.159843 8.171437 6.630489 8.572964 7.840904 5.970953 7.508283 9.094091 9.997250 2.491827 4.983951 0.000000 9.419196 6.532276 6.245047 4.952876 4.664726 7.288393 6.929758 7.858808 7.487027 3.407341 3.895460 2.154299 3.410265 1.089339 2.159297 8.168170 7.039783 7.865426 6.423068 7.288030 8.196069 7.876957 8.404956 4.984619 2.486026 4.308213 0.000000 9.688994 8.521030 7.377840 6.077191 5.316234 8.094940 8.357424 8.320113 9.153741 3.881951 3.409411 3.409923 2.159732 2.159085 1.087804 9.118319 7.704563 9.143925 7.976640 7.483062 8.760550 9.417629 10.139024 4.314041 4.311154 2.485428 2.486891 0.000000 0.4430833 0.2697748 0.1719993 -9.96676 -9.96567 -9.95883 -9.95818 -9.93300 -9.90104 -9.90052 -9.89892 -9.89878 -9.89822 -9.17757 -9.17746 -7.00327 -7.00294 -6.98940 -6.98931 -6.98912 -6.98908 -1.00178 -0.86884 -0.80658 -0.80124 -0.77841 -0.71565 -0.69941 -0.67730 -0.66415 -0.60432 -0.58959 -0.55816 -0.54292 -0.51608 -0.48861 -0.47367 -0.45092 -0.43725 -0.42623 -0.41947 -0.40853 -0.39645 -0.38679 -0.38608 -0.37692 -0.37430 -0.36524 -0.35109 -0.34109 -0.33862 -0.32128 -0.30963 -0.29993 -0.26948 -0.26406 -0.25995 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22.58190 22.61433 22.64585 22.68123 22.78950 31.34591 31.49737 31.59067 217.53704 217.55357 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69708 -100.69702 -14.07366 -14.07010 -14.01816 -9.96676 -9.96567 -9.95883 -9.95818 -9.93300 -9.90104 -9.90052 -9.89892 -9.89878 -9.89822 -9.17757 -9.17746 -7.00327 -7.00294 -6.98940 -6.98931 -6.98912 -6.98908 -1.00178 -0.86884 -0.80658 -0.80124 -0.77841 -0.71565 -0.69941 -0.67730 -0.66415 -0.60432 -0.58959 -0.55816 -0.54292 -0.51608 -0.48861 -0.47367 -0.45092 -0.43725 -0.42623 -0.41947 -0.40853 -0.39645 -0.38679 -0.38608 -0.37692 -0.37430 -0.36524 -0.35109 -0.34109 -0.33862 -0.32128 -0.30963 -0.29993 -0.26948 -0.26406 -0.25995 -0.25919 -0.24539 -0.22614 -0.19846 -0.17963 -0.07379 -0.03153 -0.00803 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1.17780 0.21172 0.07433 0.37606 0.93387 0.31862 -0.77813 0.27229 0.30778 -0.08838 0.15493 -0.00170 -0.05500 0.12415 -0.34762 -0.25331 -0.04362 0.58154 0.43777 0.56650 1.10617 0.21170 0.14199 0.36833 -0.47218 0.28492 -0.23154 2.22447 -0.38139 0.72123 0.10183 -2.24633 2.53691 -0.55533 0.86697 -0.37418 -1.14894 -1.14859 -1.78848 0.00354 -0.00117 0.00395 -0.00192 0.00237 0.00359 -0.00348 -0.01135 -0.07418 -0.00313 0.00979 0.15480 -0.01373 0.02393 -0.00068 0.00681 -0.00295 -0.03324 -0.03390 0.02545 -0.03395 -0.00069 -0.00216 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97365 1.01230 1.08122 0.92076 1.79608 1.79253 1.79999 0.22792 0.22818 0.22762 0.83824 0.79312 0.88761 0.81230 0.74639 0.90167 0.74382 1.22406 0.97364 1.01233 1.08311 0.91754 1.79433 1.79240 1.80184 0.22791 0.22812 0.22751 0.81777 0.79253 0.91063 0.76561 0.73703 0.93990 1.15928 0.83103 0.83407 0.67344 0.89914 1.00963 1.13433 0.01194 0.19332 0.33271 1.15993 0.83008 0.90746 0.82010 0.86711 1.08244 0.90296 -0.01021 0.18607 0.25077 1.15971 0.83027 0.87851 0.83781 0.92913 1.05763 0.92979 0.08020 0.19038 0.29473 1.17434 0.81424 0.73570 0.61494 0.92449 0.79986 0.90600 0.17502 0.04152 0.15353 1.17435 0.81423 0.73628 0.60958 0.89593 0.85166 0.87751 0.17180 0.10267 0.10990 1.17436 0.81416 0.73356 0.75986 0.90973 0.80991 0.91451 0.23940 0.09996 0.16286 1.17436 0.81417 0.73296 0.75270 0.86432 0.83950 0.93288 0.12535 0.13853 0.20870 1.17440 0.81405 0.77177 0.33009 0.83375 0.94647 0.80071 0.00899 -0.11891 0.21498 1.17437 0.81407 0.75508 0.53187 0.92892 0.93494 0.76261 0.06380 0.16615 0.24048 1.17434 0.81410 0.75342 0.52284 0.93307 0.93218 0.76841 0.06420 0.13964 0.23641 1.17439 0.81416 0.75696 0.50242 0.92809 0.93654 0.75779 0.01415 0.07171 0.24579 1.17439 0.81414 0.75693 0.50897 0.92385 0.94066 0.75580 -0.01383 0.09682 0.24535 1.17438 0.81416 0.75611 0.51490 0.94407 0.91579 0.76221 0.15436 -0.02563 0.24415 0.50851 0.26566 0.50030 0.22723 0.50965 0.27311 0.49842 0.22198 0.50326 0.18938 0.51018 0.23189 0.50774 0.22381 0.50804 0.22748 0.51555 0.23788 0.51396 0.22306 0.51923 0.25128 0.51888 0.25172 0.51951 0.24888 1.9114 -0.6885 1.4093 2.4726 -86.8201 -111.1068 -103.8633 -7.8459 3.4550 -1.0450 13.7766 -10.5100 -3.2666 -7.8459 3.4550 -1.0450 -150.0921 6.6192 -3.4444 -96.9877 -40.1912 6.9294 -25.9771 2.7540 8.5719 -8.0328 -4606.6784 -2818.5050 -231.0850 -206.3409 29.6424 -59.7893 -113.6782 30.4195 -94.1093 -1309.8138 -902.3050 -488.3092 -45.7579 28.0510 0.3402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.03309999999988 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844696 0.000000 4.150909 3.307763 0.000000 4.968412 3.626775 1.372913 0.000000 4.654755 4.579403 2.243721 1.311853 0.000000 2.795701 4.147542 1.478876 2.502661 2.692608 0.000000 5.093115 2.830100 1.465006 2.395526 3.567872 2.576700 0.000000 1.891918 5.589284 2.490128 3.245088 3.154322 1.537491 3.511810 0.000000 5.744094 1.881585 2.530642 3.457400 4.543048 3.246426 1.535542 4.496034 0.000000 5.915301 5.351916 3.542503 2.302719 1.433308 4.123934 4.697657 4.480202 5.649402 0.000000 6.115914 6.588638 4.652527 3.572367 2.409495 4.887688 5.941668 4.994488 6.880921 1.419532 0.000000 7.167056 5.322138 4.158814 2.789002 2.536096 5.088770 4.980534 5.582999 5.871685 1.424090 2.457738 0.000000 7.477377 7.601339 5.944287 4.753505 3.721023 6.282509 7.148813 6.378234 8.073163 2.454874 1.410944 2.834860 0.000000 8.351628 6.534256 5.562774 4.193117 3.797578 6.434764 6.371022 6.842548 7.231369 2.449192 2.822937 1.408484 2.447539 0.000000 8.495878 7.583800 6.329459 5.006566 4.266645 6.950908 7.337442 7.190474 8.231147 2.837093 2.448528 2.455717 1.414455 1.417471 0.000000 2.924514 4.034218 2.108496 3.360721 3.733722 1.103604 2.642323 2.179436 2.878842 5.154147 5.949256 6.034703 7.338607 7.403239 7.978989 0.000000 2.996180 4.272917 2.108556 2.681645 2.454678 1.104354 3.366960 2.167283 3.820831 3.782642 4.363658 4.870036 5.746774 6.133706 6.511267 1.798687 0.000000 4.871487 3.793014 2.117309 3.184930 4.248359 2.834632 1.111034 3.380885 2.143937 5.442373 6.609380 5.810338 7.852923 7.191739 8.110765 2.725240 3.835014 0.000000 5.981460 2.975512 2.071150 2.384368 3.685784 3.448450 1.102047 4.255218 2.175816 4.546811 5.894904 4.528699 6.965664 5.855020 6.954526 3.694814 4.138853 1.790212 0.000000 2.438425 6.037376 2.825670 3.103625 2.665979 2.190671 4.042820 1.097735 5.172717 3.801116 4.133633 4.992491 5.476848 6.143789 6.355624 3.096331 2.473571 4.053738 4.578935 0.000000 2.430928 5.869203 2.782596 3.650026 3.841247 2.211029 3.404648 1.100187 4.508336 5.125440 5.755715 6.076208 7.097167 7.354160 7.806165 2.568635 3.105840 2.945812 4.101028 1.817451 0.000000 5.204617 2.421515 2.806292 3.932029 4.808847 2.987558 2.211499 4.281789 1.100694 6.039377 7.138959 6.469580 8.405266 7.842641 8.719636 2.304857 3.494833 2.574228 3.111138 5.095225 4.384827 0.000000 6.572052 2.428590 3.465243 4.343801 5.515989 4.224728 2.179199 5.338575 1.100955 6.565859 7.849318 6.651109 9.003395 7.980584 9.067041 3.770068 4.886316 2.446444 2.532658 6.055266 5.171901 1.804046 0.000000 5.378050 6.901006 4.698505 3.871769 2.573385 4.597002 6.100930 4.531296 7.023910 2.166338 1.095277 3.440514 2.190223 3.917955 3.449544 5.642900 3.988050 6.671610 6.238378 3.634084 5.389197 7.125087 8.041290 0.000000 7.330013 4.596599 3.811800 2.508295 2.792666 4.981333 4.342093 5.627413 5.176015 2.179383 3.445057 1.094225 3.928990 2.184071 3.452361 5.815126 4.926722 5.213696 3.732450 5.211764 5.992401 5.905127 5.847301 4.335023 0.000000 7.870190 8.569668 6.825887 5.711049 4.583026 6.999584 8.096751 6.974378 9.017627 3.445504 2.173785 3.930514 1.095660 3.442695 2.180919 8.053926 6.395064 8.760320 7.977570 6.020418 7.736665 9.276057 9.978529 2.524004 5.024621 0.000000 9.307890 6.834571 6.234994 4.875370 4.698417 7.247360 6.853551 7.723145 7.650368 3.442020 3.919100 2.170409 3.439983 1.096181 2.179760 8.164713 7.009919 7.693148 6.199299 7.078102 8.158917 8.361246 8.295737 5.014100 2.514066 4.347958 0.000000 9.532533 8.540767 7.415520 6.082795 5.361908 8.044601 8.390648 8.260599 9.267120 3.932674 3.442125 3.446347 2.182205 2.184010 1.095585 9.071849 7.586448 9.167883 7.959406 7.398388 8.868080 9.777532 10.079428 4.359323 4.356911 2.516040 2.511285 0.000000 0.4428822 0.2686369 0.1775029 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 6758 LenP2D= 21486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1472.04807460096 -1472.03223044838 0.015844152583 -1472.16513971190 -0.132909263521 -1471.86687994546 0.298259766435 -1472.23608533975 -0.369205394283 -1472.25734570313 -0.021260363381 -1472.25895499881 -0.001609295685 -1472.25930483364 -0.000349834828 -1472.25931143671 -0.000006603072 -1472.25931445362 -0.000003016911 -1472.25937911470 -0.000064661072 -1472.25937938960 -0.000000274903 -1472.25937912381 0.000000265791 -1472.25937952118 -0.000000397372 -1472.25937956667 -0.000000045495 -1472.25937956850 -0.000000001830 -1472.25937956862 -0.000000000115 -1472.25937956862 -0.000000000005 -1472.25937957 18 1.467493287606e+03 -5.728523043941e+03 1.660200526459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52017092e-01 -2.70894770e-01 5.54470882e-01 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 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021419485 0.029485205 -0.011150035 -0.022442380 -0.027218233 -0.013065951 0.028278620 -0.001972508 0.006719676 -0.012884118 -0.037374049 0.016106203 -0.014529731 0.035455497 -0.014734256 -0.009708285 -0.004275801 -0.011561925 -0.002960037 0.005819123 0.003833528 -0.022650104 -0.015061319 0.015282760 0.027608125 0.016312527 0.007777449 0.020915744 0.003452966 0.001069241 0.002810680 0.002946922 -0.001350454 0.005389572 -0.007751194 0.000505713 -0.006271875 0.009167170 0.001263634 -0.002565546 -0.009183465 0.000263203 -0.011500937 0.000003138 0.000413161 -0.003776788 -0.000393259 0.004822286 0.002129504 -0.002050143 0.008750816 -0.001607658 -0.000382055 -0.004131090 0.002753466 0.007581932 -0.009215605 0.005091707 -0.004485398 -0.002500287 0.000869591 -0.001653150 -0.002367008 -0.001062637 0.000380691 0.004625788 -0.002583645 0.001634783 -0.000109309 0.003560821 0.002184116 -0.000444018 0.003827643 -0.001893514 -0.000458739 -0.002601448 0.003660000 0.000292247 -0.002110743 -0.004014200 -0.000375226 -0.005399025 -0.000375784 -0.000261806 0.037374049 0.011437752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.27512799971 -1472.27514581410 -0.000017814394 -1472.27514537505 0.000000439050 -1472.27514595391 -0.000000578862 -1472.27514609155 -0.000000137633 -1472.27514610232 -0.000000010775 -1472.27514610273 -0.000000000411 -1472.27514610275 -0.000000000019 -1472.27514610279 -0.000000000040 -1472.27514610 9 1.466967858238e+03 -5.718117027980e+03 1.655392600632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695951 -100.690531 -14.078041 -14.072044 -14.024157 -9.974732 -9.968876 -9.961237 -9.956454 -9.936111 -9.906782 -9.906264 -9.905399 -9.903643 -9.902434 -9.174582 -9.169145 -7.000563 -6.994871 -6.986603 -6.986409 -6.981379 -6.981071 -0.988997 -0.865870 -0.786040 -0.778981 -0.768233 -0.713636 -0.703750 -0.674495 -0.661770 -0.610213 -0.594057 -0.556413 -0.540042 -0.514495 -0.484629 -0.473892 -0.450275 -0.438561 -0.429776 -0.418891 -0.402732 -0.396027 -0.383878 -0.379871 -0.373369 -0.369291 -0.360078 -0.348959 -0.344924 -0.334852 -0.319307 -0.310400 -0.300456 -0.265883 -0.261211 -0.260161 -0.255495 -0.249774 -0.225701 -0.199840 -0.191219 -0.087883 -0.037333 -0.035533 -0.031106 -0.007050 0.067666 0.074593 0.078154 0.090523 0.101388 0.109446 0.109632 0.115096 0.127211 0.134242 0.138731 0.144824 0.146582 0.162224 0.166623 0.171825 0.184148 0.193494 0.195659 0.216365 0.226541 0.228665 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15.957907 15.957747 15.955711 15.956113 15.956113 15.956312 15.954892 15.954928 21.398330 21.398382 20.479487 20.479859 20.497634 20.497914 20.497386 20.497815 2.064490 1.948346 2.126204 2.008911 2.052242 1.959554 2.156565 1.620658 1.895462 1.927827 1.755161 1.579273 1.544187 1.430337 1.298048 1.270811 1.139681 1.309364 1.120045 1.419258 1.429106 1.382315 1.382642 1.331037 1.217008 1.338552 1.912858 1.684810 1.468244 1.566500 1.181367 1.547616 1.393281 2.162940 2.292103 2.318769 2.287416 1.670643 1.134102 1.987342 1.682801 1.972057 2.418212 1.385454 2.469639 1.763816 1.122264 2.070992 1.137335 1.329949 1.456262 1.625984 1.540716 1.439513 1.163589 1.160354 1.254668 1.399057 1.267665 1.285250 1.409018 1.362551 1.558103 1.575382 1.484196 1.250931 1.681396 1.569887 1.151204 1.384014 1.610135 1.357110 1.426023 1.414655 1.363070 1.830603 1.668233 1.868825 1.354712 1.443938 1.686430 2.098827 1.959100 1.724696 2.211829 1.949881 1.920646 1.679809 2.255243 1.594338 2.128071 1.869945 1.904527 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69595 -100.69053 -14.07804 -14.07204 -14.02416 -9.97473 -9.96888 -9.96124 -9.95645 -9.93611 -9.90678 -9.90626 -9.90540 -9.90364 -9.90243 -9.17458 -9.16914 -7.00056 -6.99487 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97392 1.01249 1.08148 0.92761 1.79837 1.78979 1.79923 0.22812 0.22880 0.22803 0.86267 0.75323 0.87371 0.88882 0.73395 0.91117 0.74383 1.22403 0.97396 1.01249 1.08358 0.92548 1.79433 1.79853 1.79444 0.22826 0.22812 0.22836 0.81316 0.86466 0.81330 0.79746 0.89664 0.81779 1.15927 0.83105 0.83245 0.67507 0.89598 0.98753 1.15702 0.02250 0.15791 0.35721 1.16011 0.82991 0.91669 0.86503 0.85018 1.06698 0.87752 0.01092 0.18583 0.25647 1.15983 0.83011 0.88841 0.85469 0.93680 1.03624 0.90676 0.09616 0.17250 0.29605 1.17431 0.81424 0.73896 0.60289 0.93942 0.79437 0.90867 0.16218 0.02493 0.14762 1.17431 0.81427 0.73831 0.59438 0.91249 0.84310 0.88942 0.16312 0.10718 0.10233 1.17448 0.81411 0.73719 0.76939 0.93113 0.75707 0.89218 0.26223 0.08973 0.15731 1.17446 0.81415 0.73511 0.75889 0.84256 0.90363 0.84315 0.13531 0.20279 0.14013 1.17441 0.81408 0.77099 0.34324 0.83624 0.93160 0.80629 0.01058 -0.07767 0.19780 1.17440 0.81409 0.75523 0.54388 0.92356 0.91971 0.76610 0.05844 0.16367 0.23567 1.17437 0.81412 0.75301 0.53538 0.92760 0.92015 0.76952 0.03369 0.14714 0.23059 1.17442 0.81418 0.75658 0.51655 0.91965 0.91968 0.76510 0.01852 0.08233 0.23770 1.17442 0.81415 0.75597 0.52621 0.91750 0.92249 0.76210 -0.00762 0.09908 0.23898 1.17442 0.81418 0.75633 0.52978 0.93802 0.89808 0.76448 0.15076 -0.00872 0.23129 0.51290 0.26784 0.50410 0.21792 0.50973 0.26915 0.50619 0.22223 0.50719 0.18124 0.51113 0.23347 0.51071 0.22793 0.50883 0.22012 0.51288 0.24254 0.51208 0.22497 0.51591 0.25670 0.51582 0.25962 0.51577 0.25616 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 25 26 27 28 Cl Cl N N N C C C C C C C C C C H H H H H H H H H H H H H -0.059257 -0.038445 -0.075982 -0.019629 -0.177554 -0.307593 -0.338923 -0.584827 -0.550171 0.192438 -0.354751 -0.305570 -0.204702 -0.203282 -0.248613 0.219257 0.277976 0.221128 0.271575 0.311569 0.255403 0.261355 0.271057 0.244581 0.262946 0.227390 0.224554 0.228070 0.00000 7.06786801e-01 -6.28458178e-01 8.51560748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7965 -1.5974 2.1645 3.2348 -85.0066 -110.5852 -105.5908 -10.1819 5.7444 -5.8070 15.3876 -10.1910 -5.1966 -10.1819 5.7444 -5.8070 -139.4388 -37.3136 22.7407 -89.0135 -51.1820 18.2028 -31.5294 -0.1794 21.0870 -5.2272 -4442.7157 -2658.8803 -398.9718 -214.2169 115.7256 -120.4050 -220.1061 110.8391 -159.3763 -1258.1504 -921.4118 -495.8870 -112.8658 69.4130 16.0364 0 -1472.2751461 6.468E-9 2.727E-5 11.4403174,-7.5767854,-3.863532,-7.5699945,4.2708288,-4.3173758 C01 [X(C10H13Cl2N3)] 0.7067868 -0.6284582 0.8515607 @ -0.000013146 -0.000012610 -0.000008796 0.000024621 0.000010401 0.000025516 0.000124395 0.000044426 -0.000010454 0.000009385 -0.000074617 0.000023809 -0.000092225 0.000063683 -0.000056619 -0.000017330 -0.000019673 -0.000005297 -0.000060257 -0.000006418 0.000020084 0.000011113 0.000035397 0.000048842 -0.000001951 -0.000011305 -0.000054670 0.000002734 -0.000017301 0.000027605 0.000004324 0.000002179 -0.000005362 -0.000037703 -0.000015653 0.000002454 -0.000019491 -0.000021195 0.000008598 0.000032090 0.000013467 -0.000003211 0.000005676 0.000014438 -0.000012468 0.000004033 -0.000010679 0.000018262 -0.000019346 -0.000003516 -0.000026589 0.000008361 0.000014093 0.000006994 0.000021587 -0.000010752 0.000013979 0.000007772 0.000012089 -0.000003629 0.000000044 -0.000005044 -0.000008391 0.000003958 0.000015710 0.000003068 -0.000001372 -0.000006097 -0.000002643 -0.000013934 -0.000010704 0.000001082 -0.000001398 0.000007951 -0.000004129 -0.000000235 -0.000015364 0.000000613 0.000007173 0.000007451 -0.000000753 0.000011123 -0.000000356 0.000002104 233.03309999999988 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000256198 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.03309999999988 0 1 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000256198-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256198 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000058 0.157002 0.032278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.4814615752 192 436 192 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 0 0 233.03309999999988 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844695 0.000000 4.150909 3.307762 0.000000 4.968412 3.626775 1.372913 0.000000 4.654754 4.579402 2.243720 1.311853 0.000000 2.795701 4.147542 1.478876 2.502662 2.692608 0.000000 5.093114 2.830100 1.465006 2.395525 3.567871 2.576699 0.000000 1.891918 5.589284 2.490128 3.245088 3.154321 1.537491 3.511809 0.000000 5.744094 1.881585 2.530642 3.457400 4.543047 3.246427 1.535542 4.496034 0.000000 5.915300 5.351916 3.542502 2.302719 1.433308 4.123934 4.697657 4.480201 5.649402 0.000000 6.115914 6.588639 4.652528 3.572367 2.409496 4.887689 5.941668 4.994489 6.880921 1.419532 0.000000 7.167056 5.322139 4.158814 2.789002 2.536096 5.088770 4.980534 5.582999 5.871685 1.424091 2.457738 0.000000 7.477377 7.601339 5.944287 4.753505 3.721024 6.282509 7.148813 6.378234 8.073163 2.454874 1.410944 2.834859 0.000000 8.351628 6.534256 5.562773 4.193117 3.797578 6.434764 6.371021 6.842547 7.231369 2.449192 2.822937 1.408483 2.447539 0.000000 8.495877 7.583800 6.329459 5.006566 4.266645 6.950908 7.337441 7.190473 8.231147 2.837093 2.448528 2.455717 1.414454 1.417472 0.000000 2.924513 4.034218 2.108495 3.360721 3.733721 1.103604 2.642323 2.179435 2.878843 5.154146 5.949257 6.034703 7.338607 7.403238 7.978988 0.000000 2.996180 4.272916 2.108557 2.681646 2.454677 1.104354 3.366960 2.167284 3.820832 3.782641 4.363658 4.870036 5.746774 6.133706 6.511267 1.798687 0.000000 4.871487 3.793014 2.117309 3.184930 4.248358 2.834632 1.111033 3.380884 2.143936 5.442373 6.609380 5.810338 7.852922 7.191739 8.110765 2.725240 3.835014 0.000000 5.981460 2.975512 2.071150 2.384368 3.685784 3.448450 1.102047 4.255218 2.175816 4.546811 5.894905 4.528700 6.965665 5.855020 6.954526 3.694814 4.138853 1.790212 0.000000 2.438425 6.037377 2.825671 3.103625 2.665979 2.190672 4.042820 1.097735 5.172718 3.801116 4.133633 4.992491 5.476848 6.143789 6.355623 3.096332 2.473572 4.053738 4.578936 0.000000 2.430927 5.869203 2.782597 3.650025 3.841247 2.211029 3.404648 1.100186 4.508337 5.125440 5.755715 6.076208 7.097167 7.354160 7.806165 2.568635 3.105840 2.945813 4.101029 1.817451 0.000000 5.204617 2.421515 2.806292 3.932029 4.808846 2.987558 2.211500 4.281789 1.100695 6.039377 7.138960 6.469580 8.405266 7.842640 8.719636 2.304857 3.494833 2.574228 3.111138 5.095226 4.384827 0.000000 6.572052 2.428590 3.465243 4.343801 5.515989 4.224729 2.179199 5.338574 1.100954 6.565859 7.849318 6.651110 9.003395 7.980584 9.067040 3.770068 4.886316 2.446444 2.532658 6.055267 5.171901 1.804046 0.000000 5.378050 6.901006 4.698506 3.871770 2.573386 4.597003 6.100930 4.531297 7.023911 2.166339 1.095277 3.440514 2.190223 3.917956 3.449543 5.642901 3.988050 6.671610 6.238379 3.634084 5.389197 7.125087 8.041290 0.000000 7.330012 4.596600 3.811799 2.508295 2.792665 4.981333 4.342093 5.627412 5.176015 2.179383 3.445056 1.094225 3.928989 2.184071 3.452361 5.815125 4.926722 5.213696 3.732450 5.211764 5.992402 5.905127 5.847301 4.335023 0.000000 7.870190 8.569668 6.825887 5.711049 4.583027 6.999585 8.096751 6.974379 9.017628 3.445504 2.173785 3.930514 1.095660 3.442696 2.180918 8.053926 6.395064 8.760320 7.977571 6.020418 7.736666 9.276057 9.978529 2.524004 5.024621 0.000000 9.307890 6.834572 6.234994 4.875370 4.698417 7.247360 6.853552 7.723145 7.650368 3.442020 3.919099 2.170410 3.439983 1.096181 2.179760 8.164713 7.009919 7.693148 6.199300 7.078102 8.158917 8.361246 8.295737 5.014101 2.514066 4.347957 0.000000 9.532533 8.540767 7.415520 6.082796 5.361908 8.044602 8.390648 8.260600 9.267120 3.932675 3.442124 3.446347 2.182204 2.184011 1.095585 9.071849 7.586448 9.167883 7.959406 7.398388 8.868080 9.777533 10.079428 4.359323 4.356911 2.516039 2.511286 0.000000 C10H13Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.03309999999988 AuxInfo=1/0/N:15,13,14,11,12,8,9,6,7,10,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28ClClNN2N2CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s6;s2s7;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428822 0.2686369 0.1775029 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38027 LenC2= 6758 LenP2D= 21486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1472.06032178631 -1472.00519176762 0.055130018683 -1472.17471343076 -0.169521663141 -1472.20442120770 -0.029707776939 -1472.25729138884 -0.052870181136 -1472.27255383775 -0.015262448916 -1472.27486442307 -0.002310585314 -1472.27503198565 -0.000167562584 -1472.27504624059 -0.000014254942 -1472.27508246169 -0.000036221097 -1472.27508163016 0.000000831530 -1472.27508287891 -0.000001248748 -1472.27508280759 0.000000071320 -1472.27508292895 -0.000000121358 -1472.27508293380 -0.000000004855 -1472.27508293412 -0.000000000315 -1472.27508293410 0.000000000016 -1472.27508293413 -0.000000000025 -1472.27508293 18 1.466968275665e+03 -5.718117930774e+03 1.655393110600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 7.41D+02 2.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 2.63D+02 3.02D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 8.35D-01 9.44D-02. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 3.68D-04 1.56D-03. 60 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 6.14D-08 2.47D-05. 6 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 4.24D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 8.60D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.551 3.105 150.471 10.962 -18.066 92.127 472.111 -9.857 270.049 39.788 -54.698 160.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.300S 2018-02-24T18:58:04.000+01:00 -100.69593 -100.69053 -14.07804 -14.07206 -14.02415 -9.97472 -9.96888 -9.96124 -9.95645 -9.93610 -9.90678 -9.90626 -9.90540 -9.90364 -9.90243 -9.17456 -9.16914 -7.00054 -6.99487 -6.98658 -6.98639 -6.98137 -6.98107 -0.98900 -0.86587 -0.78603 -0.77898 -0.76823 -0.71363 -0.70375 -0.67449 -0.66177 -0.61021 -0.59406 -0.55641 -0.54004 -0.51449 -0.48463 -0.47389 -0.45027 -0.43856 -0.42977 -0.41889 -0.40273 -0.39602 -0.38388 -0.37987 -0.37337 -0.36929 -0.36008 -0.34895 -0.34492 -0.33485 -0.31931 -0.31040 -0.30045 -0.26588 -0.26120 -0.26016 -0.25549 -0.24978 -0.22570 -0.19983 -0.19122 -0.08788 -0.03733 -0.03553 -0.03111 -0.00705 0.06766 0.07459 0.07816 0.09052 0.10139 0.10945 0.10963 0.11510 0.12721 0.13425 0.13873 0.14483 0.14658 0.16222 0.16662 0.17183 0.18415 0.19350 0.19567 0.21637 0.22654 0.22867 0.24213 0.24528 0.25947 0.26873 0.27306 0.27742 0.27991 0.28338 0.29367 0.31857 0.33403 0.34070 0.34474 0.34640 0.35224 0.36157 0.37688 0.38026 0.38389 0.39188 0.40310 0.40638 0.41405 0.41768 0.42596 0.44003 0.44488 0.47127 0.47773 0.49267 0.53389 0.55166 0.56713 0.58620 0.59463 0.61572 0.62901 0.63292 0.64247 0.65779 0.66977 0.68297 0.68717 0.69928 0.71474 0.73147 0.73235 0.74423 0.75830 0.80812 0.84699 0.86882 0.87889 0.90392 0.91157 0.92291 0.92971 0.95241 0.97547 0.99515 1.03084 1.04773 1.06468 1.08099 1.09783 1.11643 1.12480 1.14866 1.16490 1.19015 1.23829 1.24252 1.29262 1.32065 1.39922 1.47954 1.48999 1.52473 5.89385 5.90310 5.90353 5.90489 5.91502 5.92035 8.63200 8.65124 22.27831 22.43240 22.47737 22.54408 22.55687 22.57398 22.60926 22.63537 22.67123 22.76983 31.35971 31.49753 31.56955 217.50330 217.52432 1-A. 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 25 26 27 28 Cl Cl N N N C C C C C C C C C C H H H H H H H H H H H H H -0.059272 -0.038383 -0.075989 -0.019639 -0.177548 -0.307410 -0.339059 -0.584867 -0.550223 0.192519 -0.354747 -0.305497 -0.204718 -0.203279 -0.248600 0.219214 0.277901 0.221158 0.271611 0.311554 0.255416 0.261359 0.271051 0.244559 0.262897 0.227389 0.224549 0.228054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl N N N C C C C C C C C C C -0.059272 -0.038383 -0.075989 -0.019639 -0.177548 0.189706 0.153711 -0.017898 -0.017813 0.192519 -0.110188 -0.042600 0.022671 0.021270 -0.020546 0.00000 6.64433620e-01 -5.02265560e-01 9.62074812e-01 2.49550762e+02 3.10480973e+00 1.50470791e+02 1.09622633e+01 -1.80660478e+01 9.21268219e+01 -7.5523 -5.8578 -0.0016 -0.0011 0.0015 3.6701 17.8259 22.8428 32.0524 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 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|A|A|A|A|A|A|A|A|A|A|A|A 17.7259 22.8295 32.0334 38.6643 80.0806 84.6288 113.0642 136.9710 182.2831 227.0988 250.0591 292.5409 300.1254 337.9444 384.7015 407.8344 428.3262 493.1747 525.5227 552.4200 608.3410 614.0187 636.9890 679.4799 695.6383 757.8360 777.1687 797.5029 849.2175 895.1215 912.3047 928.8002 936.2038 980.2911 985.3439 994.0207 1003.6531 1016.7013 1023.7117 1047.4402 1078.4011 1110.9724 1121.2394 1164.3186 1169.4890 1197.5848 1207.5782 1250.7793 1267.3289 1276.6773 1307.1145 1321.5542 1343.8775 1344.8699 1370.9852 1374.2388 1388.3395 1432.8922 1442.4278 1445.3179 1447.2105 1454.7903 1471.4102 1584.5161 1605.1799 2961.5053 3020.4993 3052.3888 3066.6327 3088.1527 3089.6668 3125.5679 3133.0531 3135.2502 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