Gaussian 09 GINC-KIMIK2030 CBGUSER 000218036 EM64L-G09RevD.01 29-Nov-2017 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 301.0639999999998 0 1 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28405.inp" -scrdir="/scratch/" chk=000218036.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 000218036 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 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 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 1 2 3 3 4 4 5 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 17 17 18 19 19 20 16 18 12 13 14 15 9 12 27 7 12 13 9 10 21 22 23 24 11 25 26 28 29 30 14 31 32 16 17 19 18 33 20 20 34 35 1.709 1.7282 1.4117 1.4293 1.4496 1.3739 1.4915 1.3803 1.0258 1.3523 1.3631 1.3302 1.5342 1.5348 1.1103 1.1067 1.1145 1.1174 1.5261 1.1079 1.1091 1.0965 1.0959 1.0969 1.4788 1.1075 1.1182 1.417 1.3982 1.392 1.3977 1.09 1.3931 1.4025 1.0925 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 12 7 6 9 9 9 10 10 21 5 5 5 8 8 23 8 8 8 11 11 25 10 10 10 28 28 29 3 3 5 3 3 7 4 4 4 13 13 31 4 4 16 1 1 15 15 15 18 2 2 17 16 16 20 18 18 19 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 12 27 27 12 13 10 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 28 29 30 29 30 30 5 6 6 7 14 14 13 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 19 35 35 102.9058 119.396 117.1661 114.9434 114.8806 107.8732 109.81 110.8347 109.886 110.815 109.5623 109.8109 105.8064 112.8887 106.3131 108.9495 111.2261 110.4836 106.7072 111.4544 110.1233 109.8246 109.704 109.5676 106.02 111.1198 111.8868 111.6678 107.3541 107.1877 107.3745 116.01 109.774 133.8492 109.6365 116.5813 133.7786 111.8842 110.4768 99.9403 112.3523 110.9 110.649 113.1005 126.352 120.5462 119.3807 120.4164 120.2029 117.6403 121.8285 120.5242 118.2025 118.8493 122.948 119.9406 119.9772 120.0822 118.7217 120.9507 120.3275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 15 15 15 14 14 12 12 12 27 27 27 9 9 27 27 12 7 7 6 6 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 3 3 3 7 7 7 4 4 17 17 4 4 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 34 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 14 14 14 15 15 9 9 9 9 9 9 12 12 12 12 7 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 5 6 7 14 13 31 32 16 17 8 23 24 8 23 24 3 6 3 6 13 3 5 3 14 5 23 24 5 23 24 5 23 24 11 25 26 11 25 26 11 25 26 28 29 30 28 29 30 28 29 30 4 31 32 4 31 32 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 19 35 19 35 18 35 18 35 173.8464 -0.173 0.0581 -179.3435 75.8977 -50.08 -166.6702 177.715 -1.871 -78.38 159.4091 44.7518 61.1041 -61.1068 -175.7641 161.6441 -26.1698 22.1352 -165.6788 -0.1882 0.2269 -172.3125 0.078 179.3368 -176.3336 -56.9235 61.3909 62.426 -178.1638 -59.8494 -54.1508 65.2594 -176.4263 -179.953 58.0543 -58.3386 -58.522 179.4853 63.0924 57.2802 -64.7125 178.8946 179.6625 -60.353 60.037 -58.1028 61.8817 -177.7283 57.8991 177.8836 -61.7264 -96.688 28.257 152.6708 84.0926 -150.9624 -26.5486 0.3063 -179.6958 179.9191 -0.083 179.7045 -1.2565 0.1467 179.1856 -179.95 0.0487 0.0522 -179.9492 179.6491 -0.1901 0.597 -179.2422 -179.6759 0.2778 0.1622 -179.8841 -0.0888 179.9572 179.9125 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10471 LenP2D= 32253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00192 0.00310 0.00330 0.00421 0.00541 0.01287 0.01539 0.01899 0.01964 0.02016 0.02039 0.02110 0.02112 0.02123 0.02130 0.02155 0.02164 0.02390 0.02849 0.03547 0.03617 0.04103 0.04160 0.04802 0.04839 0.05120 0.05321 0.05514 0.05566 0.06927 0.07804 0.08147 0.08324 0.09478 0.12053 0.12175 0.12212 0.12978 0.14268 0.15778 0.15831 0.15999 0.16001 0.16014 0.16036 0.16106 0.18145 0.21695 0.21927 0.21999 0.22160 0.22522 0.23538 0.23840 0.24889 0.24989 0.25055 0.25130 0.25244 0.26025 0.26932 0.29000 0.29076 0.29366 0.30091 0.31814 0.31948 0.32154 0.32582 0.32698 0.32837 0.32900 0.32943 0.33384 0.33745 0.34007 0.34102 0.34174 0.34446 0.34529 0.34916 0.35244 0.37512 0.39382 0.40935 0.41654 0.42115 0.43329 0.44782 0.45862 0.46382 0.46451 0.47076 0.48331 0.50134 0.51463 0.57520 0.62599 RFO step: Lambda=-1.36949870D-08. 1 2 0.00095714 0.00000044 0.00000027 0.00000015 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 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 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 3.42248 3.45094 2.67209 2.72273 2.80921 2.63790 2.79539 2.56566 1.92652 2.71684 2.55169 2.50627 2.92110 2.92127 2.09151 2.09547 2.08999 2.08785 2.91736 2.09699 2.09512 2.08843 2.09047 2.08956 2.81090 2.08978 2.07890 2.68763 2.67935 2.65414 2.65869 2.06208 2.65491 2.67437 2.06684 2.06426 1.77613 2.08664 2.11219 2.09714 2.06240 1.84185 1.88934 1.95150 1.89745 1.91459 1.91259 1.91425 1.87165 1.98246 1.87842 1.87830 1.92701 1.91210 1.88232 1.96252 1.91262 1.90537 1.91168 1.91031 1.85841 1.94352 1.93901 1.93525 1.88178 1.88194 1.87975 2.06413 1.97138 2.24751 1.94605 2.09332 2.24381 1.99015 1.91734 1.80741 1.95340 1.87405 1.91440 2.03058 2.17949 2.07312 2.08578 2.08326 2.11414 2.07588 2.11376 2.09273 2.06107 2.07794 2.14413 2.10118 2.08561 2.09639 2.05788 2.11642 2.10888 3.12876 0.00500 -0.00662 3.13652 1.53349 -0.67529 -2.71904 2.96844 -0.17147 -1.43731 2.70704 0.68251 1.53926 -0.59957 -2.62410 3.10112 -0.06153 0.12135 -3.04131 -0.00252 -0.00183 -3.12327 0.00588 -3.13743 3.12983 -1.04157 1.02899 1.01594 3.12773 -1.08489 -1.02567 1.08611 -3.12651 -3.14135 1.01138 -1.01774 -1.03626 3.11647 1.08735 1.01396 -1.11650 3.13757 3.13425 -1.05106 1.03872 -1.01795 1.07992 -3.11348 1.01346 3.11133 -1.08207 -1.39090 0.79895 2.90078 1.75254 -2.34080 -0.23897 0.00390 -3.13419 -3.13928 0.00581 3.13040 -0.05476 -0.00946 3.08856 -3.13590 0.00019 0.00220 3.13828 3.13705 0.00547 0.03849 -3.09309 -3.12901 0.00987 0.00248 3.14136 -0.00629 3.13800 3.14085 0.00195 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00011 -0.00001 0.00005 0.00002 0.00006 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00006 0.00005 -0.00008 0.00035 0.00042 0.00039 -0.00024 -0.00029 -0.00110 -0.00111 -0.00115 -0.00048 -0.00049 -0.00053 0.00040 0.00057 -0.00021 -0.00004 -0.00001 0.00004 -0.00012 -0.00003 0.00012 0.00009 0.00013 0.00014 0.00004 0.00008 0.00009 0.00008 0.00013 0.00013 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00043 0.00033 0.00039 0.00026 0.00017 0.00022 -0.00002 0.00001 0.00002 0.00006 -0.00001 -0.00003 -0.00006 -0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00004 -0.00005 -0.00004 0.00006 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00013 0.00003 -0.00004 0.00008 0.00024 0.00023 0.00023 -0.00033 -0.00028 -0.00062 -0.00059 -0.00060 -0.00093 -0.00090 -0.00090 -0.00025 -0.00045 0.00005 -0.00014 -0.00001 -0.00002 0.00016 0.00003 -0.00011 0.00042 0.00043 0.00045 0.00037 0.00038 0.00041 0.00041 0.00041 0.00044 0.00011 0.00011 0.00012 0.00015 0.00016 0.00016 0.00012 0.00013 0.00013 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00003 0.00004 0.00003 0.00019 0.00021 0.00018 0.00033 0.00035 0.00032 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00007 -0.00006 0.00003 -0.00002 0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00009 -0.00001 -0.00004 0.00003 -0.00006 0.00005 0.00001 -0.00003 0.00005 -0.00003 -0.00005 -0.00007 0.00010 -0.00006 -0.00004 0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00006 -0.00011 0.00004 -0.00013 0.00001 0.00007 0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00004 -0.00007 0.00006 -0.00005 -0.00001 0.00002 0.00005 -0.00008 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00058 0.00065 0.00063 -0.00058 -0.00057 -0.00172 -0.00170 -0.00175 -0.00141 -0.00139 -0.00144 0.00015 0.00013 -0.00016 -0.00018 -0.00001 0.00002 0.00005 0.00000 0.00002 0.00051 0.00056 0.00059 0.00041 0.00046 0.00049 0.00049 0.00054 0.00057 0.00009 0.00010 0.00011 0.00016 0.00017 0.00018 0.00011 0.00012 0.00013 0.00006 0.00007 0.00006 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00061 0.00054 0.00056 0.00059 0.00052 0.00054 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00007 0.00006 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00000 3.42241 3.45088 2.67212 2.72271 2.80928 2.63792 2.79538 2.56565 1.92652 2.71686 2.55164 2.50627 2.92111 2.92126 2.09152 2.09549 2.08999 2.08782 2.91737 2.09699 2.09512 2.08843 2.09048 2.08956 2.81089 2.08977 2.07889 2.68765 2.67933 2.65416 2.65870 2.06209 2.65493 2.67434 2.06685 2.06426 1.77609 2.08662 2.11228 2.09714 2.06236 1.84188 1.88928 1.95156 1.89746 1.91456 1.91264 1.91423 1.87159 1.98239 1.87852 1.87824 1.92697 1.91214 1.88234 1.96251 1.91259 1.90541 1.91169 1.91031 1.85840 1.94352 1.93900 1.93525 1.88179 1.88194 1.87974 2.06409 1.97139 2.24754 1.94611 2.09322 2.24385 1.99003 1.91735 1.80747 1.95341 1.87410 1.91438 2.03058 2.17946 2.07314 2.08582 2.08330 2.11407 2.07594 2.11371 2.09272 2.06109 2.07800 2.14406 2.10123 2.08559 2.09635 2.05790 2.11642 2.10886 3.12872 0.00498 -0.00660 3.13652 1.53408 -0.67464 -2.71841 2.96786 -0.17203 -1.43904 2.70534 0.68076 1.53785 -0.60096 -2.62554 3.10127 -0.06141 0.12119 -3.04149 -0.00254 -0.00180 -3.12323 0.00588 -3.13741 3.13033 -1.04101 1.02958 1.01635 3.12819 -1.08440 -1.02518 1.08665 -3.12594 -3.14126 1.01148 -1.01763 -1.03610 3.11664 1.08753 1.01407 -1.11638 3.13769 3.13431 -1.05099 1.03878 -1.01792 1.07996 -3.11345 1.01348 3.11136 -1.08206 -1.39029 0.79949 2.90134 1.75313 -2.34028 -0.23843 0.00393 -3.13416 -3.13926 0.00584 3.13037 -0.05484 -0.00948 3.08849 -3.13591 0.00015 0.00218 3.13825 3.13706 0.00548 0.03855 -3.09303 -3.12902 0.00989 0.00247 3.14138 -0.00628 3.13799 3.14087 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003437 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.624761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 17 17 18 19 19 20 16 18 12 13 14 15 9 12 27 7 12 13 9 10 21 22 23 24 11 25 26 28 29 30 14 31 32 16 17 19 18 33 20 20 34 35 1.8111 1.8262 1.414 1.4408 1.4866 1.3959 1.4793 1.3577 1.0195 1.4377 1.3503 1.3263 1.5458 1.5459 1.1068 1.1089 1.106 1.1048 1.5438 1.1097 1.1087 1.1051 1.1062 1.1057 1.4875 1.1059 1.1001 1.4222 1.4178 1.4045 1.4069 1.0912 1.4049 1.4152 1.0937 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 9 9 12 7 6 9 9 9 10 10 21 5 5 5 8 8 23 8 8 8 11 11 25 10 10 10 28 28 29 3 3 5 3 3 7 4 4 4 13 13 31 4 4 16 1 1 15 15 15 18 2 2 17 16 16 20 18 18 19 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 12 27 27 12 13 10 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 28 29 30 29 30 30 5 6 6 7 14 14 13 31 32 31 32 32 16 17 17 15 19 19 18 33 33 17 20 20 20 34 34 19 35 35 101.7648 119.5558 121.0197 120.1575 118.1666 105.5303 108.2511 111.8129 108.716 109.698 109.5835 109.6787 107.2375 113.5867 107.6253 107.6184 110.4097 109.5551 107.8488 112.4441 109.5849 109.1699 109.5313 109.4529 106.479 111.3554 111.0973 110.8815 107.8179 107.827 107.7015 118.2661 112.9517 128.7727 111.5006 119.9385 128.5608 114.0275 109.8557 103.5567 111.9214 107.3751 109.6871 116.3435 124.8754 118.781 119.5066 119.3618 121.1313 118.939 121.1094 119.9046 118.0903 119.0574 122.8499 120.3886 119.4965 120.1141 117.9077 121.262 120.8301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 15 15 15 14 14 12 12 12 27 27 27 9 9 27 27 12 7 7 6 6 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 3 3 3 7 7 7 4 4 17 17 4 4 16 16 1 1 15 15 15 15 33 33 2 2 17 17 16 16 34 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 14 14 14 15 15 9 9 9 9 9 9 12 12 12 12 7 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 5 6 7 14 13 31 32 16 17 8 23 24 8 23 24 3 6 3 6 13 3 5 3 14 5 23 24 5 23 24 5 23 24 11 25 26 11 25 26 11 25 26 28 29 30 28 29 30 28 29 30 4 31 32 4 31 32 1 19 1 19 18 33 18 33 20 34 20 34 2 20 2 20 19 35 19 35 18 35 18 179.2648 0.2866 -0.3792 179.7095 87.8627 -38.6911 -155.7893 170.0788 -9.8242 -82.352 155.1019 39.1048 88.1932 -34.3528 -150.3499 177.6812 -3.5257 6.9528 -174.2541 -0.1446 -0.1047 -178.9503 0.3369 -179.7614 179.3259 -59.6778 58.9568 58.2093 179.2056 -62.1599 -58.7667 62.2296 -179.1359 -179.986 57.9478 -58.3123 -59.3734 178.5604 62.3003 58.0955 -63.9706 179.7692 179.5793 -60.2215 59.5142 -58.3242 61.8751 -178.3893 58.0668 178.266 -61.9983 -79.6926 45.7765 166.2024 100.4129 -134.118 -13.6921 0.2234 -179.5761 -179.8673 0.3331 179.3587 -3.1376 -0.5422 176.9615 -179.6736 0.0106 0.1262 179.8104 179.7396 0.3134 2.2051 -177.2211 -179.2791 0.5655 0.1418 179.9864 -0.3605 179.7943 179.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.0639999999998 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203911 0.000000 5.827029 4.593705 0.000000 2.803587 5.161087 3.303403 0.000000 7.836061 5.425030 2.367937 5.564466 0.000000 6.603099 6.523079 2.270046 4.397241 2.523960 0.000000 5.606932 6.515006 2.256173 3.332604 3.558625 1.352333 0.000000 8.474479 6.198560 4.294887 6.841980 2.521573 3.698192 4.874598 0.000000 8.752069 6.437747 3.708129 6.701713 1.491458 3.069092 4.353196 1.534239 0.000000 9.748676 7.560221 5.778800 8.262978 3.867297 4.856810 6.096349 1.534777 2.526746 0.000000 9.844062 7.793002 6.675566 8.760509 5.049476 5.853325 6.958859 2.529448 3.887118 1.526147 0.000000 6.728116 5.444643 1.411693 4.391251 1.380307 1.363148 2.195112 3.193170 2.451439 4.579423 5.620240 0.000000 5.036982 5.472474 1.429336 2.426149 3.517762 2.194888 1.330204 5.177087 4.660609 6.575817 7.403076 2.221986 0.000000 4.235322 5.433166 2.474180 1.449574 4.807052 3.658018 2.584255 6.508698 6.053946 7.949749 8.685553 3.615586 1.478822 0.000000 2.702744 3.977904 3.456060 1.373869 5.534424 4.893925 4.114512 6.597489 6.659954 8.042173 8.393025 4.582773 3.109942 2.437997 0.000000 1.709011 4.495000 4.781030 2.328743 6.713013 5.982631 5.190448 7.419935 7.706613 8.777807 8.907847 5.781735 4.368246 3.682401 1.417006 0.000000 4.006421 2.687635 3.001657 2.473770 4.835352 4.864025 4.399377 6.000895 6.032862 7.493676 7.896347 4.175664 3.264609 2.917602 1.398155 2.444700 0.000000 4.475709 1.728216 4.120812 3.698976 5.536887 5.930085 5.629480 6.329415 6.600980 7.749973 7.947475 5.129452 4.579397 4.309892 2.391980 2.766800 1.397696 0.000000 2.695809 3.992931 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5.348595 5.674313 6.095342 6.672905 7.670455 7.580210 6.584312 9.319441 8.515746 5.936738 10.411376 9.782089 9.010870 1.803564 0.000000 4.989938 2.888830 2.402168 2.788389 4.371713 4.660949 4.218453 6.526534 5.844616 8.049531 8.944181 3.771388 2.920266 2.663063 2.190840 3.444175 1.091204 2.168167 3.921501 3.446526 6.310780 6.394495 6.336545 6.270526 8.433249 8.364658 4.009429 9.999124 8.900427 8.830020 2.248821 3.737108 0.000000 2.899544 4.972493 6.684354 4.557839 8.404471 8.379765 7.697325 9.648555 9.668630 11.128843 11.418528 7.806296 6.669438 5.895023 3.446680 2.163701 3.924954 3.414405 1.093725 2.179967 9.159688 9.199739 10.291864 10.259171 11.696434 11.649437 8.031635 12.516365 11.092088 11.038826 5.992452 6.536839 5.015148 0.000000 4.969812 2.934535 6.363697 5.340591 7.783645 8.430496 8.022242 9.285855 9.103005 10.785480 11.250802 7.510260 6.829806 6.272639 3.948055 3.439859 3.457775 2.181716 2.186464 1.092358 9.078969 8.703453 9.480132 9.833897 11.129573 11.411931 7.145347 12.343449 10.825262 11.112875 6.038875 7.175833 4.343736 2.523802 0.000000 0.3439868 0.1208994 0.1081350 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 62591 LenC2= 10121 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1737.55618295637 -1737.59852622549 -0.042343269123 -1737.80309012849 -0.204563902996 -1736.70976002205 1.093330106436 -1737.75423254147 -1.044472519422 -1737.89774022880 -0.143507687332 -1737.90040841624 -0.002668187439 -1737.90058831126 -0.000179895022 -1737.90063403614 -0.000045724873 -1737.90061379052 0.000020245622 -1737.90061338685 0.000000403666 -1737.90061409484 -0.000000707988 -1737.90061426918 -0.000000174341 -1737.90061436819 -0.000000099010 -1737.90061437017 -0.000000001983 -1737.90061437037 -0.000000000201 -1737.90061437044 -0.000000000064 -1737.90061437039 0.000000000047 -1737.90061437 18 1.732379074711e+03 -7.605427640700e+03 2.378909366897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88054374e-01 1.87139926e-01 -1.78049913e+00 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 17 17 8 8 7 7 7 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 -0.017514655 0.003306296 0.045776679 0.016180140 -0.002200518 -0.042943186 0.003808835 -0.001131434 -0.007139758 -0.006869442 0.001596791 0.007273817 0.001732949 0.009822082 0.020159536 0.052557133 0.010074644 -0.028976985 -0.043841049 -0.008061718 0.023828397 -0.000612739 -0.000025965 0.003616977 0.004644224 -0.012111650 -0.002913947 0.002379933 -0.001508067 0.000864015 0.004456827 0.004773511 0.001431571 -0.009154440 -0.007745165 -0.005230317 0.003848032 -0.006403775 -0.005285066 -0.003382866 -0.013812905 0.018891137 -0.005481594 0.007654034 0.005875573 0.011897697 0.000026384 -0.033493592 0.000655405 -0.004996864 -0.000956761 -0.008716261 0.001225360 0.021366863 -0.003550365 0.007053523 -0.000546417 -0.003157975 0.007600171 -0.002123616 0.001150650 -0.002024425 -0.000167263 0.000310803 -0.000587137 -0.003116581 -0.001677529 0.003545220 0.003687367 -0.006363947 0.002727827 -0.006255992 -0.000294068 -0.000546335 -0.001189518 -0.001038144 -0.000305409 0.000034198 -0.001030716 -0.003722325 0.000287970 0.005516749 0.002447249 0.000403240 -0.002919592 0.001881979 -0.005774906 -0.003395876 0.000880789 0.004796292 0.003041189 -0.001558701 0.001095310 0.007630208 -0.000916463 -0.011234284 -0.000135400 0.000801897 -0.000615157 -0.000653932 0.000568152 0.000702136 -0.000020186 0.001672947 -0.002127730 0.052557133 0.011980763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1737.92315397298 -1737.92317127039 -0.000017297401 -1737.92317134514 -0.000000074752 -1737.92317143101 -0.000000085871 -1737.92317148223 -0.000000051223 -1737.92317148537 -0.000000003135 -1737.92317148586 -0.000000000497 -1737.92317148593 -0.000000000068 -1737.92317149 8 1.731531027736e+03 -7.488335242783e+03 2.320959048237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -100.712532 -100.707346 -18.858601 -18.816759 -14.056932 -14.045998 -14.028564 -10.040677 -10.003848 -9.996703 -9.993570 -9.981519 -9.975638 -9.952825 -9.935894 -9.933761 -9.930612 -9.903011 -9.901882 -9.887392 -9.191537 -9.186180 -7.017320 -7.012343 -7.003552 -7.003236 -6.998183 -6.997467 -1.069946 -0.993112 -0.910051 -0.897121 -0.828580 -0.798804 -0.776884 -0.754279 -0.729068 -0.713197 -0.688663 -0.671952 -0.658955 -0.607686 -0.591092 -0.568218 -0.567330 -0.548373 -0.530742 -0.509180 -0.501059 -0.466998 -0.462864 -0.459902 -0.444638 -0.437292 -0.428068 -0.421464 -0.412014 -0.399661 -0.396364 -0.391280 -0.380133 -0.377136 -0.362070 -0.353003 -0.349962 -0.330721 -0.329967 -0.321192 -0.311227 -0.307612 -0.306480 -0.300466 -0.291897 -0.288992 -0.278498 -0.274089 -0.271373 -0.268255 -0.235348 -0.233647 -0.212865 -0.207830 -0.070391 -0.060257 -0.051480 -0.030408 -0.017431 -0.012973 0.022436 0.041419 0.058889 0.073686 0.079407 0.080910 0.086182 0.100391 0.111353 0.114486 0.118487 0.124195 0.131252 0.140470 0.143974 0.148426 0.154272 0.159969 0.162163 0.172640 0.177155 0.181394 0.184356 0.191592 0.196306 0.211459 0.215516 0.220602 0.231164 0.232206 0.251936 0.253384 0.258651 0.265487 0.271176 0.274620 0.280627 0.293117 0.298335 0.302854 0.316778 0.327587 0.328889 0.332631 0.339228 0.339898 0.344676 0.352429 0.356169 0.364087 0.368568 0.373343 0.380274 0.383194 0.389428 0.394770 0.405425 0.407551 0.409868 0.419535 0.423157 0.446887 0.447388 0.457260 0.474250 0.488637 0.495065 0.500050 0.507117 0.509745 0.522627 0.532726 0.562486 0.577272 0.587780 0.594679 0.617028 0.622271 0.634860 0.656527 0.676879 0.681737 0.690345 0.693122 0.706113 0.712399 0.721225 0.740195 0.758489 0.777804 0.802627 0.821985 0.834713 0.844866 0.849265 0.859372 0.893715 0.898277 0.904561 0.924666 0.933126 0.959395 0.976390 0.980728 0.988024 1.003536 1.016157 1.022564 1.032159 1.076736 1.078455 1.100438 1.107404 1.122952 1.129888 1.153349 1.159577 1.176875 1.194103 1.230118 1.237653 1.291300 1.317066 1.326906 1.376711 1.421627 1.449635 1.511569 1.684404 1.777292 5.865443 5.875369 5.896829 5.901364 5.908605 5.911592 8.783209 8.844838 22.227902 22.395669 22.399177 22.488312 22.495520 22.554293 22.570826 22.579649 22.631332 22.631900 22.654562 22.659743 22.757745 31.449025 31.475562 31.503357 41.466512 41.539035 217.682827 217.750185 137.016892 137.016904 29.115366 29.115843 22.045979 22.047129 22.047752 15.955131 15.953734 15.956397 15.957898 15.956311 15.955562 15.958971 15.955065 15.953516 15.954937 15.957821 15.958949 15.957683 21.398115 21.398364 20.479081 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0.32575 0.39295 -0.20963 -0.19223 0.54979 0.01540 0.19260 -1.34313 0.27723 1.01744 0.91388 -0.07386 0.57848 0.00132 0.04051 0.81477 -0.21354 0.04349 -0.14624 0.07452 -0.30762 -0.61177 -2.37680 -0.23764 0.57884 0.76354 2.10233 0.35688 0.28684 1.75916 -1.05723 1.38405 -2.08439 0.56889 -0.20392 0.03016 -0.24994 0.00230 -0.00167 0.07618 -0.02822 -0.09069 -0.05858 -0.30427 0.06834 -0.07436 0.00070 0.00206 -0.09876 0.07108 -0.10180 0.02482 -0.06697 0.04094 -0.00630 -0.00298 0.06384 -0.08720 0.00418 0.00184 -0.00174 -0.00287 -0.02154 -0.06361 0.01189 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 N 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 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 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 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 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 N 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 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|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 0.74384 1.22401 0.97474 1.01005 1.09213 0.92251 1.80235 1.80190 1.78308 0.22752 0.22745 0.22879 0.91649 0.91202 0.67364 0.95149 0.93589 0.58376 0.74383 1.22402 0.97461 1.01034 1.08721 0.93144 1.80223 1.80193 1.78338 0.22771 0.22760 0.22884 0.91276 0.91048 0.67653 0.96831 0.95624 0.59699 1.13244 0.85921 0.95983 0.89749 1.04229 1.23217 1.13487 0.24344 0.45398 0.33053 1.13237 0.85929 0.94935 0.90768 1.20484 1.07031 1.14418 0.38614 0.25356 0.33013 1.15904 0.83128 0.81669 0.69969 0.96414 1.18897 0.98441 0.10997 0.44283 0.14385 1.16007 0.83000 0.90991 0.81193 1.01192 0.93969 0.87534 0.23952 0.30196 0.07901 1.16012 0.82990 0.91820 0.81834 0.84114 0.86568 1.10186 -0.00608 0.27894 0.29846 1.17431 0.81425 0.72698 0.60516 0.87381 0.86019 0.92341 0.08743 0.08283 0.18342 1.17434 0.81423 0.73335 0.64994 0.73241 0.93130 0.96202 0.05027 0.12921 0.22078 1.17430 0.81431 0.72375 0.61173 0.85676 0.88248 0.91325 0.09331 0.10310 0.16870 1.17426 0.81437 0.72475 0.68771 0.91603 0.87131 0.91383 0.22020 0.14898 0.21975 1.17445 0.81411 0.80039 0.18546 0.75538 0.85606 0.90538 0.07139 0.17485 0.03836 1.17449 0.81396 0.79499 0.25913 0.93169 0.86849 0.71572 -0.11628 0.22133 0.08321 1.17434 0.81415 0.74080 0.69321 0.84826 0.76533 1.00570 0.09817 0.08014 0.22767 1.17442 0.81399 0.77604 0.25516 0.83455 0.85219 0.85486 0.03880 -0.05734 -0.05502 1.17441 0.81398 0.73813 0.71443 0.88168 0.89494 0.78188 0.18707 0.15213 -0.00239 1.17428 0.81409 0.74772 0.50461 0.87517 0.89207 0.88376 0.18824 0.20631 -0.03380 1.17450 0.81393 0.74665 0.68267 0.87595 0.89387 0.76220 0.13888 0.09475 -0.05669 1.17439 0.81410 0.75612 0.50983 0.83854 0.87233 0.90209 0.18798 0.17218 -0.04772 1.17435 0.81414 0.75110 0.52654 0.84075 0.86170 0.92362 0.15693 0.11770 0.09292 0.51108 0.25538 0.51282 0.29961 0.51410 0.26712 0.50992 0.24165 0.51392 0.29687 0.51310 0.28148 0.48989 0.18275 0.51109 0.26986 0.51076 0.27997 0.51028 0.27115 0.50842 0.25769 0.50582 0.21427 0.50898 0.20254 0.51014 0.22894 0.51044 0.22747 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 Cl Cl O O N N N 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 -0.011680 -0.064453 -0.286251 -0.237846 -0.340873 -0.159352 -0.106562 -0.331777 -0.397841 -0.341692 -0.691183 0.224156 0.253274 -0.447776 0.512351 -0.336254 -0.252444 -0.126712 -0.179839 -0.259747 0.233544 0.187569 0.218785 0.248438 0.189216 0.205417 0.327364 0.219055 0.209265 0.218568 0.233887 0.279903 0.288479 0.260922 0.262090 0.00000 5.84847794e-01 1.26242369e-01 -1.80423096e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4865 0.3209 -4.5859 4.8315 -120.1303 -127.3452 -142.4050 2.6096 -11.0669 0.0954 9.8299 2.6149 -12.4448 2.6096 -11.0669 0.0954 49.9264 -61.2131 -7.1497 -40.4549 19.6117 -47.7277 16.0090 -16.3487 -2.1065 29.8288 -9346.8353 -1477.5461 -2422.8563 176.0529 82.3599 273.6461 41.0746 45.1314 80.8755 -1803.1321 -2084.6396 -651.6903 0.3015 35.4961 128.4603 0 -1737.9231715 9.268E-9 1.122E-5 7.3082734,1.9441326,-9.252406,1.9401896,-8.2279994,0.0709238 C01 [X(C13H15Cl2N3O2)] 0.5848478 0.1262424 -1.804231 @ 0.000002500 -0.000005317 -0.000007751 0.000000584 0.000004640 0.000009052 -0.000017797 0.000007107 -0.000010055 0.000001431 0.000007996 0.000014878 0.000000078 0.000010970 0.000010837 -0.000014241 -0.000001663 -0.000027384 0.000007128 -0.000008885 -0.000005187 0.000006434 -0.000004491 -0.000003333 0.000013829 -0.000004773 -0.000006157 -0.000005074 -0.000002109 0.000000658 0.000005268 0.000003511 0.000003215 0.000016296 -0.000006668 0.000018556 0.000003283 0.000006286 0.000015686 0.000009252 -0.000025361 -0.000010857 -0.000000280 0.000003924 -0.000039525 -0.000005135 0.000009146 0.000042872 -0.000014360 0.000015993 0.000025000 0.000007959 -0.000009899 -0.000039726 0.000010056 -0.000013404 -0.000023995 -0.000005750 0.000011510 0.000029270 -0.000000754 0.000001217 0.000001153 -0.000004439 0.000001765 0.000000491 0.000004036 0.000002500 0.000000604 -0.000008749 0.000002858 -0.000002797 -0.000000890 -0.000000624 -0.000001220 0.000002418 -0.000000393 -0.000003012 -0.000004141 -0.000002502 -0.000002184 0.000000227 -0.000002431 0.000002246 -0.000001976 0.000000353 0.000003116 -0.000000434 -0.000001352 0.000004737 0.000001932 -0.000006155 -0.000000336 -0.000005458 -0.000004893 -0.000006151 0.000002194 0.000001462 -0.000000608 -0.000002943 0.000002135 0.000003815 -0.000002485 0.000007547 0.000004093 301.0639999999998 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000218036 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0639999999998 0 1 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31191.inp" -scrdir="/scratch/" chk=000218036-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 000218036 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 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 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| 0.000091 0.000029 0.084118 0.028620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.9219194723 246 564 246 82 82 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 35 35 35 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 0 301.0639999999998 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420609 0.000000 5.926754 4.850991 0.000000 2.951664 5.274857 3.271406 0.000000 7.902970 5.974752 2.379293 5.519307 0.000000 7.047875 7.109835 2.304740 4.538270 2.441871 0.000000 6.057170 6.964947 2.288148 3.457076 3.557501 1.437691 0.000000 9.031218 7.918882 4.513456 7.119947 2.531313 3.552694 4.885519 0.000000 9.070988 7.339776 3.754351 6.780122 1.479258 2.974227 4.358003 1.545780 0.000000 10.442285 9.396532 5.967725 8.568729 3.891540 4.693330 6.071588 1.545868 2.560267 0.000000 10.733220 10.195008 6.970408 9.216287 5.098592 5.695960 6.958228 2.568125 3.941190 1.543798 0.000000 6.933839 5.948742 1.414009 4.398968 1.357688 1.350296 2.220319 3.278354 2.470118 4.649948 5.737806 0.000000 5.319516 5.729639 1.440808 2.494627 3.509798 2.240590 1.326260 5.302805 4.671626 6.666991 7.579772 2.214982 0.000000 4.412717 5.510734 2.535281 1.486572 4.857374 3.701802 2.535932 6.718682 6.110609 8.117528 8.969248 3.640681 1.487467 0.000000 2.800022 4.105167 3.533022 1.395917 5.662648 5.267621 4.446505 7.330594 7.016559 8.847182 9.465457 4.787749 3.306052 2.491122 0.000000 1.811100 4.609518 4.845259 2.394434 6.821175 6.444310 5.624259 8.238295 8.116947 9.737033 10.181073 6.009556 4.603330 3.763375 1.422234 0.000000 4.114303 2.780972 3.164662 2.494447 5.124871 5.298908 4.744885 7.048378 6.563943 8.591745 9.338802 4.498175 3.469505 2.950273 1.417849 2.444341 0.000000 4.594516 1.826157 4.305519 3.746839 5.921676 6.485423 6.073054 7.738239 7.331319 9.275999 9.950105 5.544457 4.821143 4.351717 2.433144 2.783446 1.406918 0.000000 2.783383 4.102715 5.652579 3.698490 7.428763 7.446177 6.781904 8.827552 8.738469 10.336577 10.737602 6.821580 5.692167 4.945281 2.461882 1.404511 2.831308 2.416159 0.000000 4.109300 2.792989 5.445092 4.248426 7.043113 7.482309 6.993876 8.610238 8.394725 10.133984 10.641118 6.636634 5.801770 5.202837 2.855716 2.446728 2.469330 1.404918 1.415214 0.000000 8.286770 7.973483 4.235849 6.480278 2.766506 3.017753 4.229793 1.106782 2.170793 2.182113 2.808649 3.043038 4.774051 6.162515 6.817808 7.671945 6.742465 7.538418 8.374792 8.328951 0.000000 8.887530 7.426046 4.687906 7.187317 2.787001 4.224145 5.443216 1.108877 2.185074 2.184902 2.800855 3.675344 5.637371 6.956490 7.193342 7.993603 6.823107 7.329629 8.422204 8.124281 1.783801 0.000000 9.922355 7.496130 4.456878 7.611050 2.098126 3.975656 5.324216 2.192029 1.105975 2.812740 4.250073 3.317964 5.519992 6.909428 7.728669 8.840131 7.108401 7.746823 9.348206 8.857493 3.094312 2.543621 0.000000 9.389748 8.055228 3.999092 6.957209 2.097196 2.675153 4.089514 2.180226 1.104841 2.793329 4.231260 2.622583 4.651823 6.125530 7.390273 8.556086 7.044990 7.957152 9.310925 9.053990 2.513886 3.096531 1.786871 0.000000 11.207892 9.542467 6.447277 9.256787 4.175839 5.388771 6.806257 2.184291 2.787689 1.109681 2.181783 5.160454 7.299132 8.749558 9.441231 10.367690 9.035224 9.630322 10.878833 10.543595 3.098176 2.544592 2.583432 3.119108 0.000000 10.724265 9.966342 6.124513 8.711697 4.163638 4.508739 5.881906 2.178184 2.783719 1.108692 2.180032 4.731637 6.653500 8.129690 9.148787 10.109261 8.966272 9.780061 10.828225 10.689246 2.524146 3.096331 3.137349 2.558712 1.777237 0.000000 7.882891 5.182387 2.535632 5.608313 1.019470 3.317437 4.237909 3.084950 2.177787 4.457407 5.593873 2.046790 3.892379 5.063050 5.503066 6.619170 4.751774 5.351038 7.051096 6.497889 3.453941 2.986254 2.401159 2.984741 4.584413 4.900813 0.000000 11.793307 11.242586 7.973676 10.262725 6.029078 6.576471 7.860007 3.532045 4.756270 2.201648 1.105150 6.692717 8.556115 9.967949 10.549908 11.275184 10.422117 11.040607 11.841487 11.742552 3.820616 3.819241 4.938180 4.915139 2.528283 2.524957 6.543224 0.000000 10.662390 9.866967 7.134677 9.319877 5.275611 6.180980 7.406077 2.837913 4.270890 2.199207 1.106231 6.020785 7.866659 9.199184 9.412096 10.035922 9.222668 9.687752 10.458276 10.303258 3.180716 2.617789 4.473417 4.801406 2.547782 3.107520 5.586228 1.786977 0.000000 10.146762 10.274756 6.837625 8.771386 5.260623 5.421767 6.557328 2.828842 4.263295 2.196109 1.105746 5.650341 7.263384 8.603702 9.112748 9.763398 9.150000 9.832809 10.401546 10.448912 2.617340 3.155611 4.811595 4.450993 3.106811 2.543429 5.844835 1.786688 1.786134 0.000000 4.911245 4.981087 2.772329 2.132972 5.104605 4.327510 3.323557 7.235771 6.451724 8.657786 9.614900 4.032799 2.159564 1.105863 2.662898 3.991388 2.708499 4.033180 4.989380 5.024144 6.817993 7.425030 7.118128 6.503087 9.181524 8.696493 5.158918 10.613862 9.809045 9.349028 0.000000 4.647906 6.559782 3.410825 2.046172 5.597717 4.028036 2.654418 7.315667 6.726529 8.625306 9.456146 4.295058 2.097645 1.100105 3.302502 4.388380 3.968590 5.348595 5.674312 6.095342 6.672905 7.670454 7.580209 6.584311 9.319442 8.515746 5.936739 10.411377 9.782088 9.010870 1.803564 0.000000 4.989939 2.888831 2.402168 2.788389 4.371713 4.660949 4.218453 6.526533 5.844616 8.049531 8.944181 3.771388 2.920265 2.663062 2.190841 3.444176 1.091204 2.168168 3.921501 3.446527 6.310780 6.394495 6.336544 6.270525 8.433249 8.364658 4.009429 9.999124 8.900427 8.830020 2.248821 3.737107 0.000000 2.899544 4.972493 6.684353 4.557838 8.404471 8.379764 7.697325 9.648554 9.668629 11.128842 11.418527 7.806295 6.669438 5.895023 3.446679 2.163700 3.924954 3.414405 1.093725 2.179967 9.159687 9.199739 10.291863 10.259170 11.696434 11.649437 8.031635 12.516365 11.092087 11.038826 5.992452 6.536838 5.015148 0.000000 4.969813 2.934535 6.363697 5.340591 7.783646 8.430496 8.022243 9.285856 9.103006 10.785481 11.250802 7.510260 6.829806 6.272639 3.948055 3.439859 3.457776 2.181715 2.186465 1.092358 9.078970 8.703453 9.480132 9.833897 11.129573 11.411932 7.145347 12.343450 10.825262 11.112875 6.038875 7.175833 4.343736 2.523803 0.000000 C13H15Cl2N3O2 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 0 301.0639999999998 AuxInfo=1/0/N:11,10,8,20,19,9,17,14,18,16,15,13,12,2,1,5,7,6,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:35ClClOONN2N2CCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s5s8;s8;s10;s3s5s6;s3s7;s4s13;s4;s1s15;s15;s2s17;s16;s18s19;s8;s8;s9;s9;s10;s10;s5;s11;s11;s11;s14;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3439868 0.1208994 0.1081350 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= 12561 NPrTT= 62591 LenC2= 10121 LenP2D= 30948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 223 223 223 223 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1737.59848151218 -1737.62780135231 -0.029319840130 -1737.81933358380 -0.191532231494 -1736.88298932194 0.936344261867 -1737.80356109262 -0.920571770678 -1737.92130571071 -0.117744618096 -1737.92297465232 -0.001668941612 -1737.92308824674 -0.000113594420 -1737.92312802588 -0.000039779134 -1737.92317924996 -0.000051224079 -1737.92317896695 0.000000283011 -1737.92317944379 -0.000000476848 -1737.92317957747 -0.000000133678 -1737.92317966035 -0.000000082875 -1737.92317966151 -0.000000001163 -1737.92317966169 -0.000000000181 -1737.92317966173 -0.000000000040 -1737.92317966 17 1.731530931619e+03 -7.488334882678e+03 2.320958851925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062812. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.15D+02 9.98D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.23D+02 1.97D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.47D-01 1.64D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.22D-03 5.08D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.57D-07 4.25D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.83D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.31D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.899 10.044 212.628 -19.872 -0.972 141.176 324.845 11.544 439.115 -54.829 -2.310 233.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2501.300S 2017-11-29T20:25:18.000+01:00 -100.71253 -100.70735 -18.85860 -18.81676 -14.05694 -14.04599 -14.02856 -10.04068 -10.00385 -9.99670 -9.99357 -9.98152 -9.97565 -9.95282 -9.93589 -9.93377 -9.93061 -9.90301 -9.90188 -9.88739 -9.19154 -9.18619 -7.01732 -7.01235 -7.00356 -7.00324 -6.99819 -6.99747 -1.06995 -0.99311 -0.91005 -0.89712 -0.82858 -0.79881 -0.77688 -0.75428 -0.72907 -0.71320 -0.68866 -0.67195 -0.65896 -0.60768 -0.59109 -0.56822 -0.56733 -0.54837 -0.53074 -0.50918 -0.50106 -0.46700 -0.46286 -0.45990 -0.44464 -0.43729 -0.42806 -0.42146 -0.41201 -0.39966 -0.39636 -0.39128 -0.38013 -0.37714 -0.36207 -0.35300 -0.34996 -0.33072 -0.32997 -0.32119 -0.31123 -0.30761 -0.30648 -0.30046 -0.29190 -0.28899 -0.27850 -0.27409 -0.27137 -0.26826 -0.23535 -0.23365 -0.21287 -0.20783 -0.07039 -0.06026 -0.05148 -0.03041 -0.01743 -0.01298 0.02243 0.04142 0.05889 0.07369 0.07941 0.08091 0.08618 0.10039 0.11135 0.11448 0.11848 0.12419 0.13125 0.14047 0.14397 0.14843 0.15427 0.15996 0.16216 0.17264 0.17715 0.18139 0.18435 0.19158 0.19630 0.21144 0.21551 0.22060 0.23114 0.23220 0.25193 0.25337 0.25866 0.26549 0.27114 0.27462 0.28063 0.29311 0.29832 0.30284 0.31678 0.32755 0.32885 0.33261 0.33924 0.33989 0.34467 0.35240 0.35616 0.36408 0.36854 0.37333 0.38028 0.38321 0.38945 0.39476 0.40542 0.40753 0.40985 0.41954 0.42314 0.44685 0.44739 0.45726 0.47426 0.48864 0.49506 0.50003 0.50712 0.50976 0.52263 0.53273 0.56247 0.57725 0.58775 0.59466 0.61700 0.62225 0.63486 0.65650 0.67687 0.68174 0.69034 0.69311 0.70611 0.71239 0.72121 0.74021 0.75849 0.77781 0.80262 0.82197 0.83469 0.84486 0.84928 0.85935 0.89372 0.89826 0.90455 0.92467 0.93312 0.95939 0.97639 0.98072 0.98802 1.00353 1.01615 1.02256 1.03213 1.07673 1.07846 1.10044 1.10740 1.12293 1.12981 1.15333 1.15958 1.17686 1.19406 1.23009 1.23764 1.29130 1.31706 1.32691 1.37670 1.42162 1.44964 1.51151 1.68441 1.77729 5.86546 5.87537 5.89685 5.90137 5.90861 5.91163 8.78322 8.84484 22.22790 22.39567 22.39917 22.48831 22.49552 22.55429 22.57083 22.57964 22.63133 22.63190 22.65456 22.65974 22.75774 31.44903 31.47556 31.50336 41.46651 41.53904 217.68282 217.75018 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 Cl Cl O O N N N 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 -0.011682 -0.064413 -0.286208 -0.237808 -0.340854 -0.159340 -0.106549 -0.331794 -0.397841 -0.341690 -0.691196 0.224084 0.253277 -0.447854 0.512416 -0.336300 -0.252484 -0.126864 -0.179825 -0.259629 0.233549 0.187590 0.218784 0.248438 0.189211 0.205424 0.327377 0.219054 0.209259 0.218573 0.233914 0.279895 0.288500 0.260927 0.262059 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 Cl Cl O O N N N C C C C C C C C C C C C C -0.011682 -0.064413 -0.286208 -0.237808 -0.013477 -0.159340 -0.106549 0.089345 0.069381 0.052945 -0.044310 0.224084 0.253277 0.065955 0.512416 -0.336300 0.036016 -0.126864 0.081102 0.002429 0.00000 6.51994903e-01 1.78549581e+00 -6.01202849e-03 2.15899132e+02 1.00438123e+01 2.12627525e+02 -1.98720409e+01 -9.72187358e-01 1.41176309e+02 -3.0015 0.0007 0.0013 0.0013 2.8904 6.4154 13.1977 16.0877 31.7165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1377 16.0287 31.5938 38.4341 47.0506 66.0649 88.8779 104.9376 109.1725 121.5164 159.3987 184.6440 195.5375 208.2679 232.5264 244.8790 266.6738 299.9148 310.2132 334.2326 360.0865 384.5993 403.3247 436.0035 442.6743 460.7684 520.2970 536.2280 568.8826 584.5042 622.2013 671.1562 679.0722 689.4153 697.0229 738.0527 742.1354 795.5953 797.9874 816.4464 837.1026 857.0180 867.9407 900.9792 928.2520 928.5549 933.1742 958.3865 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