Gaussian 09 GINC-KIMIK2033 CBGUSER 000256875 EM64L-G09RevD.01 23-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 315.0673999999998 0 1 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21187.inp" -scrdir="/scratch/" chk=000256875.chk nprocshared=4 mem=7GB #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 000256875 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 19 21 21 21 13 14 18 20 21 20 8 9 10 18 19 34 11 12 13 22 23 14 24 25 16 26 17 27 28 29 30 31 16 17 18 32 33 20 35 36 37 38 39 1.7845 1.7842 1.2201 1.3787 1.4538 1.2053 1.4134 1.4835 1.4836 1.4073 1.4684 1.0165 1.4177 1.4174 1.5328 1.1158 1.1182 1.5328 1.1183 1.1159 1.3904 1.088 1.3894 1.0884 1.1096 1.1073 1.1075 1.1094 1.4019 1.4054 1.4866 1.0925 1.0948 1.518 1.1184 1.1288 1.096 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 20 8 8 9 18 18 19 6 6 11 6 6 6 13 13 22 6 6 6 14 14 24 8 8 16 8 8 17 1 1 1 9 9 28 2 2 2 10 10 30 16 16 17 11 11 15 12 12 15 3 3 7 7 7 7 20 20 35 4 4 5 4 4 4 37 37 38 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 19 34 34 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 16 26 26 17 27 27 9 28 29 28 29 29 10 30 31 30 31 31 17 18 18 15 32 32 15 33 33 7 15 15 20 35 36 35 36 36 5 19 19 37 38 39 38 39 39 116.6943 119.7208 119.7717 115.0989 119.8119 122.0559 115.8786 120.4527 120.5367 118.8715 113.0645 108.7593 108.7958 110.2332 110.2508 105.4385 113.1141 108.8033 108.7083 110.233 110.2533 105.4251 120.2251 120.6855 119.0673 120.1549 120.8021 119.0196 108.118 108.1209 108.1281 112.0534 112.2579 108.0159 108.1002 108.1285 108.0986 112.2498 112.0903 108.0251 119.3432 122.4168 118.1833 120.6672 119.2294 120.0997 120.7096 120.065 119.2253 119.9755 124.6436 115.2625 113.6331 109.9695 109.8254 108.4496 108.5278 106.1496 122.105 110.3614 127.4923 110.4727 108.3436 102.8905 110.72 111.9943 112.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 20 20 20 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 34 34 18 18 18 34 34 34 6 6 12 12 6 6 11 11 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 26 26 8 8 27 27 17 17 18 18 16 16 18 18 16 16 17 17 7 7 35 35 36 36 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 21 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 5 19 37 38 39 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 3 15 3 15 20 35 36 20 35 36 16 26 16 26 17 27 17 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 15 32 15 32 15 33 15 33 11 32 11 32 12 33 12 33 3 7 3 7 4 5 4 5 4 5 -2.8806 179.2937 43.1637 -78.2799 162.8691 16.2119 -168.1228 168.9938 -15.3409 71.821 -165.3867 -51.0203 -82.1768 40.6155 154.9819 -72.2537 50.604 164.9316 81.7299 -155.4124 -41.0848 -11.1209 172.6527 -173.362 10.4116 -111.5213 126.7066 10.2457 51.7812 -69.991 173.5481 175.8409 -2.4338 0.1042 -178.1705 -175.5582 2.6642 0.1748 178.3972 -179.4511 61.4949 -60.2652 58.5795 -60.4746 177.7654 -57.4216 -176.4757 61.7642 -179.5096 61.3205 -60.4725 58.4294 -60.7404 177.4665 -57.5567 -176.7266 61.4804 0.701 -178.5942 179.0034 -0.2918 -1.2603 178.6 -179.5142 0.3461 -1.765 177.5241 -178.974 0.3151 2.0484 -177.813 179.3755 -0.4859 137.6179 -46.3557 -39.622 136.4044 -19.7383 162.5831 102.875 -74.8035 -142.2239 40.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 11596 LenP2D= 35728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00079 0.00102 0.00209 0.00275 0.00303 0.00330 0.00608 0.00826 0.00952 0.01564 0.01694 0.01796 0.01935 0.01981 0.02014 0.02017 0.02092 0.02106 0.02224 0.02476 0.02750 0.03765 0.04494 0.04682 0.04861 0.05088 0.05127 0.05356 0.05443 0.05637 0.05743 0.05759 0.06409 0.09024 0.09262 0.10095 0.10275 0.10565 0.12675 0.13001 0.13488 0.13584 0.14191 0.15422 0.15812 0.15890 0.16024 0.16059 0.16097 0.16115 0.16145 0.16271 0.16430 0.18643 0.20677 0.21468 0.22030 0.22370 0.22446 0.22926 0.23074 0.23795 0.24082 0.24530 0.24973 0.25302 0.26230 0.27133 0.27406 0.27803 0.28561 0.28825 0.29240 0.29580 0.30812 0.31660 0.31879 0.31989 0.32062 0.32376 0.32664 0.32795 0.32929 0.33032 0.33858 0.34148 0.34265 0.34314 0.34360 0.34429 0.34875 0.35262 0.35535 0.35962 0.36259 0.38653 0.39216 0.40224 0.41635 0.43563 0.44427 0.45385 0.45621 0.47003 0.47678 0.49880 0.50822 0.54142 0.85653 0.92353 RFO step: Lambda=-2.24393093D-09. 1 2 0.00023384 0.00000002 0.00000005 0.00000004 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.57258 3.57096 2.41251 2.64764 2.80570 2.35862 2.66806 2.78473 2.78649 2.61664 2.76123 1.92722 2.70292 2.70393 2.91397 2.08568 2.08822 2.91408 2.08799 2.08578 2.65689 2.06670 2.65029 2.06651 2.07837 2.07781 2.07760 2.07875 2.68100 2.67972 2.83414 2.07278 2.06947 2.87203 2.09373 2.09371 2.08311 2.08316 2.07617 2.01957 2.11050 2.11050 2.06216 2.09144 2.14793 2.04354 2.11732 2.11872 2.04710 1.95318 1.90208 1.92948 1.90393 1.91237 1.86026 1.95559 1.92995 1.90030 1.91174 1.90273 1.86088 2.11224 2.10912 2.06179 2.11096 2.10929 2.06291 1.90535 1.84478 1.84801 1.96485 1.96342 1.92960 1.90341 1.84817 1.84467 1.96471 1.96490 1.93001 2.05101 2.18193 2.05025 2.12037 2.04607 2.11672 2.12459 2.10622 2.05237 2.10055 2.13015 2.05249 1.97724 1.93568 1.93809 1.88786 1.88586 1.83245 2.14989 1.95534 2.17795 1.91969 1.91950 1.83134 1.90820 1.94212 1.94194 0.00134 -3.14005 1.04117 -1.06141 3.13163 0.00132 3.13229 -3.13285 -0.00187 1.42927 -2.74669 -0.70765 -1.71955 0.38768 2.42672 -1.42301 0.71513 2.75413 1.72581 -2.41924 -0.38024 -0.00669 3.13578 3.10875 -0.03197 3.11410 0.98733 -1.04315 -0.00288 -2.12964 2.12307 3.11786 -0.01526 -0.01353 3.13653 -3.11678 0.01788 0.01460 -3.13393 -3.06254 1.17774 -1.01649 1.11449 -0.92842 -3.12264 -0.91589 -2.95880 1.13016 3.08790 1.04211 -1.15374 0.93945 -1.10633 2.98100 -1.09065 -3.13643 0.95090 0.00795 -3.12643 3.14130 0.00692 -0.01015 3.13223 3.13820 -0.00261 -0.00278 3.13130 3.14022 -0.00888 0.00389 -3.13847 -3.13900 0.00182 3.08054 -0.06194 -0.05964 3.08106 -0.00458 3.13722 2.14871 -0.99268 -2.15948 0.98232 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00025 -0.00021 0.00003 0.00004 0.00004 0.00014 0.00015 0.00014 0.00019 0.00017 0.00019 0.00008 0.00007 0.00008 0.00005 0.00004 0.00001 0.00000 0.00011 0.00012 0.00012 0.00014 0.00016 0.00015 0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00016 0.00017 0.00013 0.00013 -0.00022 -0.00019 -0.00022 -0.00019 -0.00022 -0.00019 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00013 -0.00014 -0.00012 -0.00019 -0.00015 -0.00031 -0.00027 0.00006 0.00005 0.00006 0.00017 0.00016 0.00017 0.00020 0.00020 0.00021 0.00009 0.00009 0.00010 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00006 0.00006 0.00001 0.00003 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00002 -0.00013 -0.00014 -0.00011 -0.00014 -0.00015 -0.00012 -0.00013 -0.00015 -0.00012 0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00006 0.00001 0.00002 0.00005 0.00006 0.00008 0.00007 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 3.57255 3.57094 2.41250 2.64764 2.80570 2.35862 2.66804 2.78473 2.78649 2.61664 2.76122 1.92722 2.70291 2.70394 2.91398 2.08568 2.08821 2.91408 2.08800 2.08578 2.65690 2.06671 2.65028 2.06651 2.07837 2.07781 2.07760 2.07875 2.68100 2.67973 2.83416 2.07278 2.06947 2.87204 2.09373 2.09370 2.08311 2.08317 2.07617 2.01955 2.11051 2.11047 2.06218 2.09145 2.14787 2.04358 2.11734 2.11870 2.04710 1.95319 1.90209 1.92948 1.90392 1.91236 1.86026 1.95558 1.92996 1.90029 1.91174 1.90272 1.86090 2.11224 2.10912 2.06179 2.11096 2.10929 2.06292 1.90536 1.84480 1.84802 1.96483 1.96343 1.92959 1.90342 1.84818 1.84468 1.96471 1.96489 1.92999 2.05101 2.18192 2.05026 2.12037 2.04608 2.11671 2.12459 2.10622 2.05237 2.10057 2.13017 2.05245 1.97726 1.93568 1.93809 1.88783 1.88587 1.83244 2.14990 1.95534 2.17795 1.91970 1.91950 1.83134 1.90820 1.94213 1.94193 0.00137 -3.14002 1.04104 -1.06155 3.13151 0.00113 3.13214 -3.13315 -0.00214 1.42933 -2.74663 -0.70759 -1.71938 0.38784 2.42689 -1.42281 0.71532 2.75434 1.72590 -2.41915 -0.38013 -0.00670 3.13578 3.10877 -0.03194 3.11413 0.98739 -1.04309 -0.00287 -2.12961 2.12310 3.11792 -0.01526 -0.01351 3.13649 -3.11683 0.01781 0.01460 -3.13395 -3.06267 1.17759 -1.01660 1.11435 -0.92857 -3.12276 -0.91603 -2.95895 1.13004 3.08792 1.04213 -1.15370 0.93946 -1.10633 2.98103 -1.09065 -3.13644 0.95092 0.00793 -3.12642 3.14134 0.00698 -0.01016 3.13221 3.13820 -0.00261 -0.00278 3.13128 3.14018 -0.00895 0.00390 -3.13845 -3.13896 0.00188 3.08062 -0.06187 -0.05960 3.08109 -0.00459 3.13721 2.14869 -0.99270 -2.15952 0.98228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001124 0.000234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.759735e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 19 21 21 21 13 14 18 20 21 20 8 9 10 18 19 34 11 12 13 22 23 14 24 25 16 26 17 27 28 29 30 31 16 17 18 32 33 20 35 36 37 38 39 1.8905 1.8897 1.2766 1.4011 1.4847 1.2481 1.4119 1.4736 1.4745 1.3847 1.4612 1.0198 1.4303 1.4309 1.542 1.1037 1.105 1.5421 1.1049 1.1037 1.406 1.0937 1.4025 1.0935 1.0998 1.0995 1.0994 1.1 1.4187 1.418 1.4998 1.0969 1.0951 1.5198 1.108 1.1079 1.1023 1.1024 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 20 8 8 9 18 18 19 6 6 11 6 6 6 13 13 22 6 6 6 14 14 24 8 8 16 8 8 17 1 1 1 9 9 28 2 2 2 10 10 30 16 16 17 11 11 15 12 12 15 3 3 7 7 7 7 20 20 35 4 4 5 4 4 4 37 37 38 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 21 9 10 10 19 34 34 11 12 12 13 22 23 22 23 23 14 24 25 24 25 25 16 26 26 17 27 27 9 28 29 28 29 29 10 30 31 30 31 31 17 18 18 15 32 32 15 33 33 7 15 15 20 35 36 35 36 36 5 19 19 37 38 39 38 39 39 115.7126 120.9229 120.923 118.1528 119.8305 123.0671 117.0864 121.3137 121.3936 117.2901 111.9092 108.9813 110.5512 109.0874 109.5707 106.5849 112.0468 110.578 108.879 109.5348 109.0183 106.6208 121.0224 120.8438 118.132 120.9493 120.8535 118.1961 109.1686 105.698 105.8831 112.5777 112.496 110.5582 109.0575 105.8926 105.6918 112.5697 112.5803 110.5812 117.5141 125.0153 117.4705 121.4884 117.2313 121.2789 121.7303 120.6775 117.5922 120.3526 122.0486 117.5988 113.2877 110.9063 111.0441 108.1664 108.0517 104.9916 123.1799 112.0326 124.7875 109.9902 109.9795 104.9279 109.3318 111.2755 111.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 21 21 20 20 20 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 34 34 18 18 18 34 34 34 6 6 12 12 6 6 11 11 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 26 26 8 8 27 27 17 17 18 18 16 16 18 18 16 16 17 17 7 7 35 35 36 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 20 20 21 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 5 19 37 38 39 11 12 11 12 13 22 23 13 22 23 14 24 25 14 24 25 3 15 3 15 20 35 36 20 35 36 16 26 16 26 17 27 17 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 15 32 15 32 15 33 15 33 11 32 11 32 12 33 12 33 3 7 3 7 4 5 4 5 4 0.0768 -179.9117 59.6549 -60.8145 179.4292 0.0758 179.4673 -179.4989 -0.1073 81.8912 -157.3736 -40.5453 -98.5227 22.2125 139.0408 -81.5323 40.9737 157.8001 98.8816 -138.6124 -21.786 -0.3833 179.6667 178.1181 -1.8319 178.4245 56.57 -59.7679 -0.1649 -122.0194 121.6427 178.6403 -0.8745 -0.7752 179.7099 -178.5785 1.0242 0.8366 -179.5608 -175.4708 67.4792 -58.2407 63.8557 -53.1943 -178.9143 -52.4768 -169.5268 64.7532 176.9234 59.7088 -66.1043 53.8263 -63.3883 170.7987 -62.4899 -179.7045 54.4824 0.4554 -179.131 179.9831 0.3966 -0.5817 179.4636 179.8054 -0.1493 -0.1595 179.4102 179.9213 -0.5089 0.2229 -179.821 -179.8517 0.1043 176.5018 -3.5491 -3.4174 176.5318 -0.2622 179.7495 123.1119 -56.8764 -123.729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.330783 0.000000 9.331468 8.772773 0.000000 9.047428 11.121182 4.338825 0.000000 11.226531 12.653650 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0.73096 0.77676 0.96356 0.74804 0.92486 0.29937 0.06342 0.13602 1.17435 0.81410 0.73079 0.77718 0.84896 0.87838 0.90958 0.17644 0.19694 0.12481 1.17426 0.81394 0.75136 0.42403 0.90192 0.91590 0.82688 -0.07651 -0.24333 0.18985 1.17435 0.81395 0.74930 0.56826 0.93804 0.91794 0.77250 0.17064 0.09612 0.22796 1.17438 0.81393 0.75208 0.57933 0.92445 0.94045 0.75411 0.08696 0.17738 0.22755 1.17447 0.81391 0.79132 0.24182 0.90968 0.84251 0.76798 0.10712 0.08416 0.13672 1.17424 0.81425 0.72709 0.68717 0.77721 0.94402 0.94170 0.04301 0.16951 0.19724 1.17459 0.81399 0.81189 0.20187 0.86917 0.82943 0.76972 0.07028 0.05856 0.13394 1.17433 0.81433 0.75357 0.66572 0.93893 0.79603 0.91381 0.16394 0.12152 0.16231 0.50812 0.24489 0.50825 0.24810 0.50797 0.24567 0.50807 0.24530 0.52009 0.24322 0.51963 0.24072 0.51269 0.22455 0.50812 0.19502 0.50790 0.19423 0.51297 0.22569 0.51726 0.23303 0.51271 0.22298 0.49444 0.17699 0.50300 0.24315 0.48708 0.22475 0.51043 0.23982 0.51424 0.24250 0.51560 0.25470 2.2272 4.1258 0.7814 4.7533 -157.6920 -146.5985 -137.1999 -17.7010 -8.8830 -4.1438 -10.5286 0.5650 9.9636 -17.7010 -8.8830 -4.1438 -153.1612 -33.4879 -9.1968 -135.3589 65.1876 -22.4608 -97.1938 0.3450 -8.7568 27.2550 -14798.9218 -3047.6359 -595.0277 -212.5688 -486.3440 -334.7385 150.7924 -183.2541 183.6798 -2765.9723 -2210.4052 -591.3970 54.6686 -83.9347 9.5482 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 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079868 0.000000 9.538818 8.611489 0.000000 9.465643 11.779124 4.834556 0.000000 11.686409 13.209793 5.174776 2.331277 0.000000 4.157380 4.158276 6.511933 8.396806 10.190902 0.000000 8.713101 9.575681 2.309473 2.623444 3.673876 6.603816 0.000000 4.917956 4.928939 5.132466 7.132070 8.834330 1.411874 5.216104 0.000000 2.804691 5.071432 7.572837 8.695177 10.690810 1.473616 7.274341 2.510630 0.000000 5.080298 2.802098 7.153963 9.642357 11.296026 1.474545 7.641459 2.511446 2.529090 0.000000 4.718363 6.302891 4.895199 5.936013 7.818515 2.477561 4.361802 1.430323 2.912820 3.830172 0.000000 6.293837 4.741254 4.239867 7.209960 8.598906 2.478999 4.928297 1.430859 3.830419 2.915302 2.443335 0.000000 1.890526 5.474203 8.056020 8.768951 10.837189 2.499023 7.571481 3.274589 1.542009 3.438282 3.410459 4.556935 0.000000 5.491542 1.889671 7.463733 10.124789 11.705787 2.501855 8.084658 3.274517 3.443782 1.542063 4.557101 3.408465 3.741601 0.000000 7.126886 7.150115 2.431275 4.811525 6.141551 4.295955 2.467945 2.884217 5.208549 5.209838 2.464402 2.463668 5.691410 5.689573 0.000000 5.940851 7.263358 3.738789 4.666524 6.442721 3.762593 2.956952 2.468884 4.318559 4.980061 1.405968 2.811806 4.714931 5.594511 1.418725 0.000000 7.244166 5.966432 2.837657 6.198920 7.366655 3.759737 3.739664 2.465427 4.975755 4.317549 2.808806 1.402471 5.591649 4.710096 1.418048 2.425372 0.000000 8.478387 8.420656 1.276644 4.003470 4.887787 5.793196 1.384668 4.381759 6.689769 6.653036 3.869574 3.804755 7.112260 7.056954 1.499763 2.589181 2.494442 0.000000 10.121183 10.851285 2.761624 2.422897 2.456049 8.042796 1.461179 6.645334 8.735266 9.032136 5.822756 6.242249 9.011788 9.430354 3.823366 4.417581 4.956477 2.462767 0.000000 10.488909 12.034036 4.266200 1.401070 1.248127 8.948399 2.490140 7.598460 9.444214 10.070427 6.570604 7.412236 9.606156 10.500772 4.950011 5.196759 6.222593 3.783011 1.519814 0.000000 10.067343 13.040541 6.312751 1.484714 2.743983 9.511757 4.105066 8.325363 9.638782 10.828062 7.036574 8.543631 9.608680 11.324848 6.204480 5.879183 7.609372 5.481044 3.792557 2.443846 0.000000 3.000704 4.910229 8.483361 9.737327 11.726686 2.108958 8.292110 3.381412 1.103695 2.580619 3.946403 4.565482 2.170027 3.576037 6.168587 5.343774 5.809016 7.657663 9.749858 10.481163 10.668699 0.000000 2.902345 6.058089 7.430982 8.117978 10.174540 2.129772 6.890668 2.706641 1.105036 3.366335 2.645330 4.095239 2.177260 4.439472 5.034202 3.974827 5.046621 6.453936 8.336564 8.939561 8.990391 1.770733 0.000000 6.063746 2.910745 6.747593 9.664958 11.163867 2.130829 7.496013 2.710200 3.364397 1.104919 4.097459 2.652966 4.434873 2.176757 5.040084 5.054520 3.979529 6.397666 8.826210 9.964895 10.925069 3.422213 3.995401 0.000000 4.921120 2.983515 8.170263 10.468903 12.200741 2.108503 8.569467 3.382223 2.577675 1.103749 4.564467 3.950292 3.564297 2.169219 6.170763 5.813207 5.344177 7.631900 9.978594 10.966730 11.598578 2.148533 3.424770 1.771096 0.000000 3.867853 6.788257 5.849550 6.146398 8.213345 2.737945 4.994725 2.201342 2.573752 4.207245 1.093652 3.448716 2.907503 4.983119 3.437619 2.150076 3.901899 4.737016 6.433975 6.975795 7.066677 3.612975 2.053119 4.661431 4.739883 0.000000 6.785388 3.894802 4.846668 8.233188 9.508692 2.740190 5.863173 2.201844 4.208461 2.577298 3.448592 1.093550 4.981362 2.903343 3.436611 3.904774 2.147572 4.641939 7.103829 8.351523 9.592137 4.743153 4.661596 2.063838 3.619031 4.378137 0.000000 2.430813 4.860400 8.576137 9.610334 11.611972 2.856183 8.291705 3.795631 2.211260 3.353531 4.212760 4.889062 1.099824 3.263800 6.305589 5.489942 6.017947 7.729542 9.719195 10.385380 10.487584 2.501309 3.105552 4.438071 3.408347 3.885454 5.110403 0.000000 2.433276 5.926351 7.382274 7.867716 9.929742 2.784261 6.758157 3.076508 2.210024 3.912205 2.907126 4.304144 1.099531 4.079836 5.052823 4.040663 5.128734 6.392026 8.169617 8.713004 8.696842 3.104489 2.579933 4.810546 4.296638 2.427314 4.892241 1.807729 0.000000 5.961936 2.432567 6.659776 9.508762 10.973073 2.799425 7.393210 3.087501 3.934720 2.210899 4.320152 2.904381 4.106460 1.099419 5.057013 5.144159 4.035596 6.328658 8.682054 9.795772 10.751767 4.320555 4.829808 2.571592 3.104498 4.913876 2.410163 3.725726 4.154714 0.000000 4.874158 2.430089 8.186417 10.446310 12.142838 2.848680 8.589284 3.779567 3.352664 2.211497 4.870665 4.195657 3.250435 1.100029 6.283722 6.000149 5.467456 7.673718 9.960120 10.929653 11.560621 3.424108 4.435281 3.106648 2.508113 5.095055 3.870794 2.512179 3.678182 1.808058 0.000000 6.113627 8.285423 4.128657 3.810546 5.796342 4.618724 2.686160 3.440996 4.912557 5.933374 2.142708 3.907942 5.168810 6.561879 2.198142 1.096868 3.435907 2.863608 4.072372 4.556165 4.907709 5.951121 4.398665 6.072482 6.695969 2.423572 5.001191 6.039221 4.411578 6.137866 6.869753 0.000000 8.284347 6.206151 2.453490 6.610192 7.453396 4.651201 4.017047 3.461012 5.956788 4.962347 3.903771 2.175643 6.580243 5.215035 2.156083 3.409925 1.095117 2.641765 4.998968 6.402773 8.071441 6.726745 6.083906 4.460553 6.003276 4.996627 2.477996 6.916131 6.132173 4.448411 6.063735 4.335976 0.000000 8.060783 9.679993 3.242645 2.139750 3.821184 6.397542 1.019842 5.075567 6.874198 7.574106 3.998764 5.072925 7.085002 8.068258 2.678498 2.637540 4.079705 2.120937 2.128890 2.573107 3.531367 7.914011 6.404051 7.552662 8.440614 4.437388 6.095086 7.878544 6.241945 7.454837 8.468955 2.022769 4.583900 0.000000 10.599584 10.894978 2.721485 3.163046 2.760860 8.416026 2.125557 7.013226 9.201208 9.312464 6.316978 6.469831 9.387406 9.543908 4.176216 4.943604 5.139243 2.760968 1.107953 2.141819 4.432552 10.229000 8.917164 9.102393 10.315250 7.001009 7.246496 10.000344 8.507066 8.703259 10.075500 4.730033 5.021718 2.877301 0.000000 10.753041 11.147517 2.769248 3.165717 2.755624 8.416509 2.127259 7.020069 9.175720 9.331651 6.294907 6.509705 9.612490 9.827310 4.188674 4.914342 5.187378 2.784361 1.107942 2.140315 4.434782 10.137051 8.744909 9.005339 10.259517 6.958533 7.304346 10.333207 8.846441 9.106822 10.447116 4.662153 5.099751 2.876976 1.757888 0.000000 10.667693 13.551544 6.718500 2.130383 2.719995 10.175224 4.624100 8.975215 10.332384 11.466770 7.721555 9.136487 10.184482 11.841454 6.790447 6.550951 8.162686 5.982921 4.134707 2.728255 1.102335 11.389419 9.754920 11.589521 12.277813 7.780740 10.162411 11.004566 9.215126 11.204579 12.045303 5.627279 8.562387 4.154856 4.526759 4.862706 0.000000 10.800866 13.747477 6.739753 2.130269 2.734500 10.159505 4.622191 8.966344 10.290122 11.467935 7.687113 9.154802 10.377068 12.062341 6.789964 6.514938 8.186174 5.990980 4.140608 2.736512 1.102363 11.285624 9.574125 11.498728 12.213878 7.722792 10.194910 11.295532 9.516927 11.515716 12.349497 5.553694 8.604998 4.146620 4.871608 4.534782 1.798578 0.000000 9.294777 12.811879 6.760456 2.062001 3.808523 9.132209 4.464289 8.045922 9.102886 10.509830 6.684648 8.444649 9.001711 11.035399 6.247990 5.678098 7.661377 5.776518 4.484018 3.323245 1.098664 10.114486 8.414555 10.698932 11.214596 6.554257 9.522009 9.911858 8.108076 10.538767 11.188527 4.627191 8.255521 3.684765 5.171045 5.178402 1.816894 1.816803 0.000000 0.3393204 0.0872755 0.0709201 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 72124 LenC2= 11340 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.81D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.92704270113 -1797.81324490350 0.113797797628 -1798.12788509157 -0.314640188062 -1798.10421199567 0.023673095898 -1798.26194966059 -0.157737664925 -1798.28461810772 -0.022668447125 -1798.28528680428 -0.000668696557 -1798.28573169520 -0.000444890920 -1798.28574918853 -0.000017493331 -1798.28587215728 -0.000122968749 -1798.28586945062 0.000002706658 -1798.28587288570 -0.000003435081 -1798.28587282293 0.000000062771 -1798.28587291942 -0.000000096487 -1798.28587292425 -0.000000004839 -1798.28587292470 -0.000000000447 -1798.28587292480 -0.000000000097 -1798.28587292470 0.000000000100 -1798.28587292 18 1.792431886989e+03 -7.923044291505e+03 2.488569768169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.76266604e-01 1.62322615e+00 3.07420303e-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 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010008156 0.037533706 -0.003593735 0.028477469 -0.024268662 0.010834928 -0.020848596 -0.064561718 -0.023607543 0.019096646 0.002198396 0.005775798 -0.066641150 -0.011903744 -0.014281453 0.010393825 0.005012421 0.008189955 -0.008114585 -0.004108598 -0.004432947 0.012433735 0.002930030 -0.007429385 -0.004205300 -0.008309711 -0.015678890 -0.006032017 -0.002791795 -0.017080269 0.004365463 0.003955617 -0.001762894 0.004298154 -0.002589476 0.000027186 -0.008493564 -0.026308925 0.012987516 -0.022659176 0.020358411 0.001985718 -0.007565889 -0.004657770 0.000669105 -0.006884010 0.006262859 0.002979672 -0.003243221 -0.008783276 0.001375205 0.010523227 0.056981357 0.028857064 0.001199491 -0.015546809 0.006331163 0.049532131 0.000456171 0.014805884 0.001942170 0.006350317 0.000561623 -0.005378119 -0.000725577 0.004910283 0.006166406 -0.001458378 0.006067157 0.003898007 0.007006675 0.004053922 -0.005475951 -0.000106620 0.004873076 -0.000096307 0.003070693 -0.000893683 0.001440324 -0.002247314 0.001081519 -0.003814078 0.005796011 -0.005764689 0.002772653 -0.000929294 -0.003276860 0.002401483 0.000786687 -0.003577363 0.000469526 -0.008562523 -0.002402564 -0.002336502 0.001916252 -0.000664779 -0.000894003 0.000107756 -0.000259099 0.004951948 0.001790032 0.000270346 -0.000655600 0.000816334 -0.005909210 0.007329111 0.013623893 0.004061555 -0.004390374 0.002010774 -0.000465858 -0.002517466 0.002672884 -0.006095469 -0.001454016 0.006222913 -0.003521984 0.066641150 0.014588864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1798.31363519397 -1798.31367251977 -0.000037325792 -1798.31369202991 -0.000019510141 -1798.31369154284 0.000000487071 -1798.31369234688 -0.000000804043 -1798.31369245352 -0.000000106642 -1798.31369254254 -0.000000089025 -1798.31369254426 -0.000000001718 -1798.31369254458 -0.000000000320 -1798.31369254460 -0.000000000015 -1798.31369254460 -0.000000000003 -1798.31369254 11 1.791520764018e+03 -7.824707977441e+03 2.439943872794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702625 -100.700520 -18.830315 -18.778134 -18.726743 -14.054217 -14.028136 -10.049166 -9.999492 -9.974275 -9.972466 -9.971333 -9.968032 -9.967671 -9.966474 -9.958779 -9.926911 -9.920331 -9.919620 -9.916540 -9.914392 -9.181215 -9.179106 -7.006948 -7.004870 -6.993409 -6.993154 -6.991290 -6.991019 -1.028223 -0.950803 -0.941589 -0.899329 -0.847365 -0.792281 -0.790094 -0.778132 -0.718100 -0.710867 -0.699433 -0.687567 -0.661892 -0.647422 -0.601852 -0.593063 -0.562083 -0.557595 -0.541038 -0.525314 -0.510356 -0.495873 -0.472985 -0.453288 -0.452335 -0.446713 -0.437375 -0.429925 -0.428304 -0.417327 -0.412921 -0.409528 -0.397707 -0.389746 -0.386580 -0.382976 -0.376408 -0.371595 -0.367617 -0.363313 -0.354423 -0.346670 -0.343450 -0.336880 -0.327001 -0.325985 -0.309539 -0.279529 -0.277723 -0.268241 -0.267776 -0.265188 -0.264387 -0.247159 -0.241836 -0.217649 -0.201648 -0.192372 -0.069680 -0.061851 -0.052305 -0.047926 -0.034283 0.014786 0.016220 0.049493 0.057292 0.064586 0.075531 0.078819 0.080480 0.099523 0.101542 0.102201 0.106223 0.107618 0.115454 0.125554 0.135561 0.141996 0.145264 0.150229 0.154799 0.158458 0.163265 0.168057 0.174991 0.183704 0.187359 0.191745 0.200386 0.213438 0.213891 0.219057 0.222361 0.223750 0.226489 0.233867 0.246599 0.251629 0.256365 0.265684 0.271027 0.278862 0.279562 0.286136 0.293172 0.302413 0.305735 0.314181 0.317906 0.326784 0.335416 0.338133 0.351606 0.351788 0.356643 0.362170 0.364584 0.376327 0.384152 0.391684 0.402641 0.406790 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10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97402 1.01227 1.08231 0.92815 1.80218 1.78522 1.79994 0.22781 0.22909 0.22795 0.91128 0.69573 0.88294 0.96134 0.63949 0.92579 0.74383 1.22404 0.97403 1.01225 1.08267 0.92789 1.79305 1.79180 1.80247 0.22849 0.22858 0.22774 0.79550 0.77959 0.91514 0.78268 0.75700 0.98341 1.13251 0.85921 0.97037 0.86443 1.29966 1.04108 1.03684 0.45318 0.25034 0.38769 1.13239 0.85933 0.95003 0.88398 1.18419 0.98493 1.24884 0.41060 0.17601 0.47349 1.13255 0.85913 0.97860 0.85635 1.05372 1.29274 1.02687 0.20990 0.44033 0.37461 1.15911 0.83117 0.80642 0.73227 0.93974 0.95271 1.19363 0.05919 0.09176 0.41526 1.15912 0.83116 0.82026 0.71832 0.94014 1.00437 1.17879 0.11702 0.18526 0.47415 1.17442 0.81409 0.76785 0.31174 0.83273 0.93285 0.79804 -0.09474 -0.16161 0.16346 1.17432 0.81423 0.73500 0.62817 0.96143 0.78389 0.89339 0.21231 0.04955 0.11855 1.17432 0.81423 0.73500 0.62876 0.86177 0.89363 0.88286 0.14468 0.16327 0.07116 1.17430 0.81406 0.74400 0.54012 0.90780 0.91542 0.81723 0.04566 0.15977 0.26654 1.17430 0.81407 0.74404 0.54993 0.93617 0.89220 0.81299 0.09400 0.08295 0.26282 1.17449 0.81407 0.73701 0.77200 0.96972 0.70615 0.90199 0.29040 0.07937 0.14413 1.17449 0.81407 0.73669 0.77259 0.84232 0.82207 0.91428 0.19991 0.18466 0.12780 1.17431 0.81391 0.74868 0.47072 0.89565 0.90568 0.82040 -0.05696 -0.25793 0.19103 1.17438 0.81396 0.74846 0.57833 0.92734 0.91305 0.76897 0.14221 0.06956 0.22957 1.17440 0.81394 0.75255 0.59453 0.91805 0.94290 0.74401 0.06821 0.17745 0.21366 1.17452 0.81399 0.78825 0.23469 0.90164 0.84341 0.74935 0.07225 0.06689 0.17411 1.17424 0.81426 0.73496 0.64750 0.77850 0.91467 0.97803 0.02455 0.11476 0.22063 1.17466 0.81394 0.80683 0.26054 0.87823 0.82877 0.72222 0.05535 0.05602 0.16984 1.17438 0.81434 0.75261 0.67220 0.88864 0.75828 0.97957 0.14485 0.10836 0.20133 0.51317 0.24416 0.51182 0.23848 0.51147 0.23575 0.51311 0.24646 0.51773 0.24825 0.51742 0.24550 0.51175 0.22303 0.51088 0.19500 0.51070 0.19326 0.51181 0.22528 0.51911 0.27896 0.50860 0.21363 0.48857 0.15390 0.50172 0.22132 0.50224 0.22217 0.50925 0.24133 0.50933 0.24167 0.51270 0.25414 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 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.053380 -0.050163 -0.295302 -0.303789 -0.224796 -0.181265 -0.428594 0.461173 -0.370841 -0.369678 -0.384885 -0.363464 -0.589331 -0.588880 0.294517 -0.365840 -0.399698 0.180901 -0.402094 0.233602 -0.494554 0.242669 0.249704 0.252780 0.240437 0.234023 0.237087 0.265214 0.294122 0.296045 0.262910 0.201933 0.277770 0.357533 0.276967 0.275589 0.249422 0.249001 0.233159 0.00000 6.02139742e-01 1.88085401e+00 -5.39692254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5305 4.7807 -1.3718 5.2037 -153.1440 -151.1640 -138.5598 -18.8460 1.1203 3.0692 -5.5214 -3.5414 9.0628 -18.8460 1.1203 3.0692 -185.6742 -15.5270 -9.2244 -171.9242 98.2042 -58.8618 -89.9452 -0.3958 -13.2279 21.3728 -16062.0948 -3553.8743 -501.2494 -108.4885 -187.1731 -296.7193 346.2516 -162.9266 319.6073 -3037.5008 -2397.0665 -648.0758 210.8293 -27.2116 56.3832 0 -1798.3136925 6.156E-9 3.097E-6 -4.1050452,-2.6329232,6.7379684,-14.0115653,0.8328966,2.2818588 C01 [X(C14H18Cl2N2O3)] 0.6021397 1.880854 -0.5396923 @ 0.000001637 -0.000007723 0.000001046 -0.000004603 -0.000000769 0.000000635 -0.000002884 0.000001590 0.000001360 0.000004746 0.000006429 -0.000003107 -0.000002457 0.000004188 -0.000000746 -0.000002971 -0.000001663 0.000000417 -0.000006536 0.000001660 0.000001139 0.000004526 0.000003208 -0.000004898 0.000000936 -0.000005288 -0.000002796 -0.000002977 -0.000004529 0.000001331 0.000002684 -0.000003896 0.000000100 -0.000002238 -0.000002764 0.000001758 0.000002667 0.000007204 -0.000005106 0.000002631 -0.000007625 0.000001602 0.000001417 0.000005562 -0.000003853 -0.000001558 0.000002029 0.000004249 0.000004989 -0.000000646 0.000001420 -0.000006928 -0.000000944 0.000001565 0.000006677 0.000000890 -0.000005160 -0.000002789 0.000003427 0.000002449 0.000001334 0.000002549 0.000001713 0.000000118 -0.000001507 0.000001264 0.000001861 -0.000001072 0.000000850 -0.000003035 -0.000005310 0.000001660 -0.000001778 -0.000003105 0.000002076 0.000001005 0.000000960 0.000001320 0.000001762 -0.000002225 0.000000373 0.000000288 -0.000005404 0.000000830 0.000000819 -0.000002487 0.000000485 -0.000000441 -0.000000805 0.000000444 -0.000001733 -0.000002034 0.000000579 -0.000002052 -0.000000069 -0.000002075 -0.000002035 -0.000000616 -0.000000226 0.000007079 0.000001698 -0.000000228 -0.000002299 0.000004039 0.000000293 -0.000001539 0.000003232 0.000002053 0.000000836 0.000004684 -0.000000056 0.000000930 0.000004128 -0.000003102 0.000001914 0.000003003 -0.000001659 315.0673999999998 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000256875 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0673999999998 0 1 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23352.inp" -scrdir="/scratch/" chk=000256875-Freq.chk nprocshared=4 mem=7GB #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 000256875 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000291 0.000057 0.114337 0.027422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.9296437228 262 600 262 87 87 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 39 39 39 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 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079868 0.000000 9.538818 8.611489 0.000000 9.465643 11.779124 4.834556 0.000000 11.686409 13.209793 5.174776 2.331277 0.000000 4.157381 4.158276 6.511933 8.396806 10.190902 0.000000 8.713101 9.575681 2.309472 2.623444 3.673876 6.603816 0.000000 4.917956 4.928939 5.132465 7.132070 8.834330 1.411874 5.216104 0.000000 2.804692 5.071433 7.572836 8.695176 10.690809 1.473616 7.274340 2.510630 0.000000 5.080298 2.802099 7.153962 9.642356 11.296025 1.474545 7.641458 2.511445 2.529090 0.000000 4.718363 6.302891 4.895199 5.936013 7.818515 2.477561 4.361802 1.430323 2.912819 3.830171 0.000000 6.293838 4.741255 4.239867 7.209960 8.598905 2.479000 4.928296 1.430859 3.830419 2.915302 2.443335 0.000000 1.890527 5.474203 8.056019 8.768950 10.837188 2.499022 7.571480 3.274588 1.542009 3.438281 3.410458 4.556935 0.000000 5.491542 1.889672 7.463732 10.124788 11.705786 2.501854 8.084657 3.274516 3.443782 1.542063 4.557100 3.408465 3.741600 0.000000 7.126886 7.150115 2.431275 4.811525 6.141551 4.295955 2.467945 2.884217 5.208549 5.209837 2.464402 2.463667 5.691409 5.689572 0.000000 5.940850 7.263358 3.738790 4.666523 6.442721 3.762593 2.956952 2.468884 4.318559 4.980061 1.405968 2.811806 4.714930 5.594510 1.418726 0.000000 7.244166 5.966432 2.837657 6.198920 7.366655 3.759737 3.739664 2.465427 4.975754 4.317548 2.808806 1.402470 5.591648 4.710095 1.418048 2.425372 0.000000 8.478387 8.420657 1.276645 4.003469 4.887786 5.793196 1.384667 4.381759 6.689768 6.653036 3.869574 3.804755 7.112260 7.056954 1.499763 2.589182 2.494443 0.000000 10.121183 10.851286 2.761624 2.422896 2.456048 8.042797 1.461179 6.645334 8.735265 9.032136 5.822756 6.242249 9.011787 9.430354 3.823366 4.417582 4.956478 2.462767 0.000000 10.488909 12.034036 4.266201 1.401069 1.248127 8.948399 2.490140 7.598460 9.444213 10.070426 6.570604 7.412235 9.606155 10.500771 4.950011 5.196759 6.222594 3.783010 1.519815 0.000000 10.067342 13.040541 6.312751 1.484714 2.743983 9.511756 4.105066 8.325363 9.638781 10.828061 7.036574 8.543630 9.608680 11.324847 6.204480 5.879183 7.609372 5.481043 3.792556 2.443845 0.000000 3.000705 4.910229 8.483361 9.737327 11.726686 2.108958 8.292110 3.381412 1.103695 2.580619 3.946403 4.565482 2.170027 3.576036 6.168587 5.343773 5.809015 7.657664 9.749858 10.481163 10.668699 0.000000 2.902345 6.058089 7.430982 8.117978 10.174540 2.129771 6.890668 2.706641 1.105035 3.366334 2.645330 4.095239 2.177259 4.439471 5.034202 3.974827 5.046621 6.453936 8.336564 8.939560 8.990391 1.770733 0.000000 6.063746 2.910745 6.747592 9.664958 11.163867 2.130829 7.496013 2.710200 3.364397 1.104918 4.097458 2.652966 4.434872 2.176756 5.040084 5.054520 3.979529 6.397666 8.826210 9.964895 10.925069 3.422212 3.995400 0.000000 4.921121 2.983515 8.170262 10.468903 12.200741 2.108503 8.569466 3.382223 2.577676 1.103749 4.564467 3.950293 3.564298 2.169219 6.170763 5.813207 5.344176 7.631900 9.978594 10.966730 11.598578 2.148533 3.424769 1.771095 0.000000 3.867853 6.788258 5.849550 6.146397 8.213344 2.737945 4.994725 2.201343 2.573752 4.207245 1.093653 3.448717 2.907503 4.983118 3.437619 2.150076 3.901899 4.737016 6.433975 6.975794 7.066676 3.612975 2.053119 4.661431 4.739884 0.000000 6.785388 3.894803 4.846667 8.233187 9.508691 2.740191 5.863172 2.201844 4.208461 2.577298 3.448591 1.093549 4.981361 2.903343 3.436611 3.904774 2.147571 4.641939 7.103829 8.351522 9.592137 4.743153 4.661596 2.063838 3.619031 4.378137 0.000000 2.430814 4.860400 8.576137 9.610334 11.611971 2.856183 8.291705 3.795631 2.211261 3.353530 4.212760 4.889063 1.099825 3.263799 6.305589 5.489942 6.017947 7.729543 9.719196 10.385380 10.487584 2.501308 3.105552 4.438070 3.408348 3.885455 5.110403 0.000000 2.433276 5.926351 7.382274 7.867716 9.929741 2.784261 6.758157 3.076508 2.210024 3.912204 2.907126 4.304144 1.099531 4.079835 5.052823 4.040663 5.128734 6.392026 8.169617 8.713003 8.696842 3.104489 2.579933 4.810545 4.296638 2.427314 4.892241 1.807730 0.000000 5.961937 2.432568 6.659776 9.508762 10.973073 2.799425 7.393210 3.087501 3.934720 2.210899 4.320152 2.904381 4.106460 1.099420 5.057013 5.144159 4.035595 6.328658 8.682054 9.795772 10.751766 4.320555 4.829808 2.571592 3.104498 4.913876 2.410164 3.725725 4.154714 0.000000 4.874158 2.430090 8.186416 10.446310 12.142837 2.848680 8.589284 3.779567 3.352664 2.211497 4.870664 4.195658 3.250434 1.100029 6.283722 6.000149 5.467456 7.673719 9.960120 10.929653 11.560621 3.424108 4.435280 3.106648 2.508114 5.095055 3.870795 2.512178 3.678182 1.808058 0.000000 6.113627 8.285424 4.128658 3.810546 5.796342 4.618725 2.686159 3.440996 4.912557 5.933374 2.142709 3.907943 5.168810 6.561878 2.198142 1.096868 3.435907 2.863608 4.072372 4.556164 4.907709 5.951122 4.398665 6.072482 6.695969 2.423572 5.001191 6.039222 4.411578 6.137866 6.869754 0.000000 8.284348 6.206152 2.453489 6.610191 7.453395 4.651202 4.017047 3.461012 5.956788 4.962347 3.903771 2.175643 6.580242 5.215035 2.156082 3.409925 1.095117 2.641766 4.998968 6.402773 8.071441 6.726746 6.083906 4.460553 6.003276 4.996627 2.477995 6.916131 6.132173 4.448411 6.063736 4.335976 0.000000 8.060784 9.679994 3.242645 2.139749 3.821184 6.397543 1.019842 5.075567 6.874199 7.574106 3.998765 5.072926 7.085002 8.068258 2.678499 2.637541 4.079706 2.120937 2.128890 2.573106 3.531367 7.914012 6.404051 7.552663 8.440614 4.437388 6.095086 7.878545 6.241946 7.454837 8.468955 2.022769 4.583900 0.000000 10.599584 10.894978 2.721486 3.163046 2.760860 8.416026 2.125557 7.013226 9.201207 9.312463 6.316978 6.469831 9.387405 9.543908 4.176216 4.943604 5.139244 2.760968 1.107953 2.141819 4.432551 10.229000 8.917164 9.102393 10.315250 7.001008 7.246495 10.000343 8.507066 8.703258 10.075500 4.730032 5.021717 2.877301 0.000000 10.753041 11.147517 2.769248 3.165717 2.755625 8.416509 2.127259 7.020069 9.175719 9.331650 6.294907 6.509704 9.612489 9.827309 4.188674 4.914342 5.187378 2.784360 1.107941 2.140316 4.434782 10.137051 8.744909 9.005339 10.259516 6.958533 7.304345 10.333207 8.846441 9.106822 10.447116 4.662153 5.099750 2.876976 1.757888 0.000000 10.667693 13.551545 6.718501 2.130384 2.719994 10.175224 4.624101 8.975215 10.332384 11.466769 7.721555 9.136487 10.184483 11.841454 6.790447 6.550952 8.162687 5.982921 4.134708 2.728255 1.102335 11.389419 9.754920 11.589522 12.277814 7.780740 10.162411 11.004567 9.215127 11.204580 12.045303 5.627279 8.562388 4.154857 4.526759 4.862707 0.000000 10.800866 13.747478 6.739754 2.130269 2.734500 10.159505 4.622192 8.966345 10.290122 11.467935 7.687113 9.154802 10.377068 12.062340 6.789965 6.514938 8.186175 5.990979 4.140608 2.736511 1.102364 11.285625 9.574125 11.498728 12.213878 7.722792 10.194910 11.295533 9.516927 11.515716 12.349497 5.553694 8.604998 4.146620 4.871608 4.534783 1.798579 0.000000 9.294777 12.811879 6.760457 2.062002 3.808523 9.132209 4.464290 8.045922 9.102886 10.509829 6.684649 8.444650 9.001711 11.035398 6.247991 5.678098 7.661378 5.776518 4.484018 3.323245 1.098665 10.114487 8.414555 10.698932 11.214596 6.554257 9.522009 9.911859 8.108076 10.538767 11.188527 4.627191 8.255521 3.684765 5.171046 5.178403 1.816895 1.816803 0.000000 C14H18Cl2N2O3 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 0 0 0 0 0 0 0 0 0 0 0 315.0673999999998 AuxInfo=1/0/N:21,16,17,11,12,13,14,9,10,19,15,8,20,18,1,2,7,6,5,3,4/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:39ClClO1OO1NNC3CCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s8;s8;s1s9;s2s10;;s11s15;s12s15;s3s7s15;s7;s4s5s19;s4;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s16;s17;s7;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3393204 0.0872755 0.0709201 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= 14535 NPrTT= 72124 LenC2= 11340 LenP2D= 34730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.81D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1797.94490030965 -1797.16165663335 0.783243676302 -1797.79451486224 -0.632858228888 -1798.18085943436 -0.386344572123 -1798.26345461817 -0.082595183801 -1798.30262178061 -0.039167162446 -1798.31155995867 -0.008938178062 -1798.31320395714 -0.001643998471 -1798.31358551950 -0.000381562355 -1798.31368759685 -0.000102077348 -1798.31371580648 -0.000028209635 -1798.31372087150 -0.000005065013 -1798.31361583333 0.000105038162 -1798.31361604915 -0.000000215818 -1798.31361598947 0.000000059682 -1798.31361616342 -0.000000173952 -1798.31361620914 -0.000000045719 -1798.31361621017 -0.000000001027 -1798.31361621023 -0.000000000067 -1798.31361621021 0.000000000023 -1798.31361621 20 1.791521083343e+03 -7.824708746470e+03 2.439944403194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629088. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.83D+02 1.83D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.96D+02 3.04D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.42D-01 7.58D-02. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.75D-04 1.59D-03. 87 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.34D-08 2.86D-05. 10 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.26D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.65D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.055 -7.485 225.221 -6.106 4.292 106.608 485.783 -28.307 430.778 -21.170 15.832 165.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3233.600S 2018-02-23T16:37:47.000+01:00 -100.70263 -100.70051 -18.83031 -18.77814 -18.72674 -14.05420 -14.02813 -10.04917 -9.99949 -9.97427 -9.97245 -9.97133 -9.96803 -9.96766 -9.96646 -9.95878 -9.92690 -9.92033 -9.91961 -9.91653 -9.91439 -9.18122 -9.17909 -7.00695 -7.00486 -6.99341 -6.99315 -6.99128 -6.99101 -1.02822 -0.95080 -0.94159 -0.89932 -0.84737 -0.79228 -0.79009 -0.77813 -0.71810 -0.71086 -0.69943 -0.68757 -0.66189 -0.64742 -0.60185 -0.59306 -0.56208 -0.55759 -0.54104 -0.52531 -0.51035 -0.49587 -0.47298 -0.45329 -0.45233 -0.44671 -0.43737 -0.42992 -0.42829 -0.41733 -0.41292 -0.40953 -0.39771 -0.38974 -0.38658 -0.38298 -0.37640 -0.37159 -0.36761 -0.36331 -0.35442 -0.34667 -0.34344 -0.33688 -0.32700 -0.32598 -0.30954 -0.27952 -0.27772 -0.26823 -0.26777 -0.26518 -0.26438 -0.24716 -0.24184 -0.21765 -0.20165 -0.19237 -0.06968 -0.06185 -0.05230 -0.04791 -0.03428 0.01479 0.01623 0.04951 0.05730 0.06459 0.07554 0.07882 0.08048 0.09953 0.10155 0.10220 0.10623 0.10763 0.11545 0.12556 0.13558 0.14200 0.14526 0.15025 0.15480 0.15846 0.16327 0.16807 0.17500 0.18372 0.18738 0.19173 0.20040 0.21345 0.21388 0.21908 0.22238 0.22378 0.22651 0.23388 0.24661 0.25168 0.25641 0.26569 0.27104 0.27888 0.27956 0.28618 0.29318 0.30243 0.30576 0.31420 0.31794 0.32683 0.33542 0.33818 0.35159 0.35182 0.35666 0.36219 0.36460 0.37634 0.38419 0.39165 0.40265 0.40679 0.40796 0.41617 0.42922 0.43457 0.44089 0.45103 0.46921 0.47565 0.47804 0.48363 0.50716 0.50989 0.51690 0.52314 0.57853 0.58511 0.58859 0.60153 0.60987 0.61273 0.62568 0.64422 0.66326 0.66895 0.68147 0.68821 0.68907 0.69280 0.70343 0.71416 0.72034 0.74436 0.76534 0.77876 0.78339 0.80639 0.81701 0.83162 0.83833 0.83994 0.84281 0.87806 0.88381 0.88863 0.89228 0.90548 0.93104 0.94585 0.96469 0.97264 0.98999 1.00667 1.01283 1.02550 1.02795 1.03719 1.05512 1.06095 1.07117 1.08089 1.09281 1.10710 1.10999 1.12264 1.14206 1.19899 1.21605 1.24001 1.24095 1.27856 1.29400 1.34938 1.38711 1.44365 1.47540 1.48269 1.53940 1.63317 1.67549 1.71358 5.89070 5.89157 5.89310 5.89667 5.90890 5.91388 8.63964 8.67098 22.28001 22.38680 22.45986 22.48138 22.48328 22.51648 22.55584 22.56241 22.58186 22.59258 22.61011 22.66720 22.73669 22.78509 31.50895 31.52940 41.47299 41.51977 41.57168 217.51207 217.54829 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 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.053373 -0.050142 -0.295353 -0.303787 -0.224780 -0.181541 -0.428701 0.461268 -0.370684 -0.369387 -0.384606 -0.363615 -0.589481 -0.588941 0.294506 -0.366035 -0.399451 0.181073 -0.402058 0.233568 -0.494511 0.242629 0.249690 0.252726 0.240379 0.233919 0.237119 0.265238 0.294135 0.296018 0.262903 0.201959 0.277699 0.357523 0.276969 0.275572 0.249423 0.248988 0.233140 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 16 17 18 19 20 21 Cl Cl O O O N N C C C C C C C C C C C C C C -0.053373 -0.050142 -0.295353 -0.303787 -0.224780 -0.181541 -0.071178 0.461268 0.121636 0.123719 -0.150688 -0.126496 -0.030107 -0.030020 0.294506 -0.164077 -0.121752 0.181073 0.150483 0.233568 0.237040 0.00000 -5.38328959e-01 1.96959626e+00 1.46189219e-01 3.06055028e+02 -7.48507221e+00 2.25220622e+02 -6.10647130e+00 4.29166074e+00 1.06608180e+02 -11.5083 -6.6174 -4.0129 -0.0019 -0.0010 -0.0009 2.8107 22.9664 25.3725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6362 22.9129 25.2727 33.4751 37.2167 41.6411 50.3301 53.4040 69.3086 84.6793 113.1097 120.5459 149.8637 162.8216 177.6341 195.9875 205.9090 234.6174 240.9647 254.9856 282.8273 304.9519 314.3343 378.3001 399.1567 413.4020 467.0209 505.7217 518.0739 538.1792 542.6337 580.6069 583.7070 625.3389 634.3610 681.0365 684.4759 685.2772 753.6373 755.0741 777.9109 783.5174 790.3482 805.2339 842.1986 859.3844 932.5702 949.1256 975.3429 978.1981 993.3868 996.0074 997.2741 1029.9604 1040.2362 1043.7594 1075.1296 1116.3500 1116.6466 1138.8905 1146.1410 1155.5351 1180.2359 1201.7303 1207.4790 1218.8101 1226.0600 1250.4049 1256.1368 1265.6779 1282.0696 1295.9254 1321.6475 1336.9491 1348.5015 1350.9567 1373.2943 1391.9468 1424.3494 1432.8780 1451.8764 1454.7320 1460.0129 1461.8595 1463.7056 1476.4234 1480.6437 1495.1983 1524.5828 1546.8563 1591.1306 1626.4384 1663.2971 2988.2848 3010.6076 3011.6193 3014.0781 3024.0865 3061.0910 3063.8828 3071.0665 3077.2950 3115.8128 3119.5813 3145.7967 3148.0800 3149.0969 3154.3100 3160.8964 3168.9788 3573.2821 5.7764 6.7369 6.8071 5.7114 7.6354 4.1778 5.6120 5.6945 1.2122 3.7140 2.8698 2.7619 4.4614 4.5071 2.7221 8.8937 4.2452 6.8087 4.1568 3.9551 5.6145 4.8463 5.7946 6.5225 4.4972 2.9042 3.4068 2.2872 4.9765 2.3021 4.3372 1.6380 4.9096 4.5957 7.0442 5.4420 4.2171 5.3821 4.0183 4.2539 1.1331 4.9869 1.2607 1.4143 1.6074 6.4552 1.4317 2.8169 7.7515 2.0302 1.3959 1.8703 2.0214 4.1522 1.6185 3.5171 4.0084 1.2642 1.5360 1.3879 1.4870 3.5828 1.5885 2.3103 1.0821 2.0886 1.5257 1.1595 1.1619 1.6832 1.3384 1.2121 1.3852 1.7107 1.5727 1.2436 5.0943 1.5945 1.1743 3.4849 1.0492 1.1084 1.1239 1.0963 1.0809 1.7743 1.1374 1.0900 2.8547 7.5336 7.1563 6.2961 10.0126 1.0600 1.0293 1.0607 1.0624 1.0993 1.0569 1.0564 1.1027 1.1021 1.1050 1.0883 1.1102 1.0933 1.1073 1.1053 1.0932 1.0954 1.0775 0.0003 0.0021 0.0026 0.0038 0.0062 0.0043 0.0084 0.0096 0.0034 0.0157 0.0216 0.0236 0.0590 0.0704 0.0506 0.2013 0.1060 0.2208 0.1422 0.1515 0.2646 0.2655 0.3373 0.5500 0.4222 0.2924 0.4378 0.3447 0.7870 0.3928 0.7524 0.3253 0.9856 1.0589 1.6702 1.4871 1.1641 1.4891 1.3447 1.4290 0.4040 1.8038 0.4640 0.5403 0.6718 2.8089 0.7336 1.4951 4.3446 1.1446 0.8116 1.0932 1.1845 2.5952 1.0319 2.2576 2.7299 0.9283 1.1284 1.0607 1.1509 2.8186 1.3037 1.9658 0.9296 1.8280 1.3513 1.0681 1.0801 1.5886 1.2962 1.1994 1.4256 1.8015 1.6849 1.3372 5.6606 1.8202 1.4037 4.2156 1.3031 1.3820 1.4115 1.3804 1.3644 2.2788 1.4692 1.4357 3.9094 10.6207 10.6746 9.8129 16.3206 5.5770 5.4965 5.6683 5.6867 5.9230 5.8352 5.8427 6.1278 6.1493 6.3207 6.2399 6.4732 6.3835 6.4696 6.4796 6.4355 6.4812 8.1062 2.5431 1.8121 3.4494 1.6112 0.8886 0.4668 3.0094 0.7397 0.2341 0.8236 0.8764 1.3032 2.3342 1.1381 12.8023 5.1707 1.9041 5.8110 9.4813 2.3214 7.6615 11.8488 8.6298 11.0242 5.0824 2.7717 1.1269 2.9284 32.2362 14.4605 17.7697 81.9633 4.5565 13.1417 2.0864 67.1943 37.1373 68.9996 6.6126 29.4582 5.3341 14.5495 9.3940 15.7856 42.0999 21.4360 0.6774 27.4089 54.3311 2.2334 1.1123 5.6245 0.6542 0.0506 1.3916 1.0066 4.1802 0.0122 34.8334 19.5126 9.2965 82.2490 75.5608 185.5626 0.2356 13.3867 101.1286 11.0554 12.1571 131.8948 23.8842 5.6893 6.6584 88.2157 80.6662 0.9245 0.5038 30.1634 17.3433 27.9318 15.1173 5.0983 33.0538 42.6355 33.0563 721.1744 92.7531 38.0635 53.8450 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