Gaussian 09 GINC-KIMIK2123 CBGUSER 000058901 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 363.11349999999976 0 1 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13851.inp" -scrdir="/scratch/" chk=000058901.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000058901 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R37 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 20 20 21 21 24 24 13 23 22 25 6 12 22 24 22 25 34 19 10 11 19 26 13 14 17 18 15 16 15 16 27 28 29 20 30 21 31 23 32 23 33 25 35 1.7262 1.7209 1.2331 1.2197 1.3721 1.4435 1.4057 1.2865 1.3908 1.3676 1.0159 1.1608 1.5336 1.4914 1.4922 1.0955 1.3749 1.3769 1.3948 1.3948 1.3949 1.3949 1.3949 1.3949 1.0848 1.0876 1.0853 1.3949 1.0868 1.395 1.0861 1.3948 1.087 1.395 1.0871 1.4778 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 22 22 25 10 10 10 11 11 19 9 9 13 9 9 17 5 5 15 1 1 10 10 10 16 12 12 13 12 12 14 11 11 20 11 11 21 17 17 23 18 18 23 3 3 5 2 2 20 6 6 25 4 4 7 5 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 22 22 24 25 34 34 11 19 26 19 26 26 13 14 14 17 18 18 15 16 16 10 15 15 16 27 27 13 28 28 14 29 29 20 30 30 21 31 31 23 32 32 23 33 33 5 7 7 20 21 21 25 35 35 7 24 24 113.2017 122.0623 124.734 120.2564 125.4991 117.0998 117.3918 112.6118 111.6702 110.7496 114.0138 104.516 102.533 120.2856 116.9209 122.7935 120.0103 119.9906 119.9991 119.9723 120.0226 120.0051 122.6651 118.7118 118.6229 118.5878 122.7748 118.625 119.9991 120.959 119.0352 119.9916 122.1599 117.8024 120.0078 120.8316 119.1606 119.9969 122.1884 117.808 119.9967 119.1943 120.809 119.9995 119.2144 120.7857 126.0488 118.5394 115.4006 120.0062 119.9937 120.0 123.4454 120.9133 115.6412 127.9933 118.7488 113.257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 8 8 19 19 9 9 31 31 -1 -2 180.4285 estimate D2E/DX2|estimate D2E/DX2 180.8998 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 D84 12 22 6 6 22 22 6 6 12 12 5 5 25 25 34 34 22 22 34 34 11 11 19 19 26 26 10 10 19 19 26 26 9 9 14 14 9 9 13 13 9 9 18 18 9 9 17 17 5 5 16 16 5 5 15 15 1 1 10 10 10 10 27 27 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 6 6 35 35 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 6 6 12 12 12 12 22 22 22 22 24 24 22 22 22 22 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 24 24 15 16 15 16 3 7 3 7 25 35 3 5 3 5 4 24 4 24 13 14 13 14 13 14 17 18 17 18 17 18 1 15 1 15 16 27 16 27 20 30 20 30 21 31 21 31 13 28 13 28 14 29 14 29 12 28 12 28 12 29 12 29 23 32 23 32 23 33 23 33 2 21 2 21 2 20 2 20 4 7 4 7 178.1744 -2.3263 29.4769 -150.5149 -150.0067 30.0015 -175.4219 3.3397 4.0181 -177.2203 -0.159 179.9468 176.7727 -2.0876 -2.0814 179.0583 -179.7775 -0.1041 -0.9264 178.747 118.8147 -61.142 -111.4035 68.6398 2.1896 -177.7671 -81.3913 98.563 150.0384 -30.0072 38.8922 -141.1534 0.1558 -179.9663 -179.8902 -0.0122 179.953 -1.3496 -0.0026 178.6949 179.9721 0.0262 0.0178 -179.9282 -179.9621 -0.9226 -0.0078 179.0318 179.9931 0.9502 -0.0151 -179.058 179.9919 2.5154 0.0001 -177.4764 179.9037 -1.035 0.0209 179.0822 0.0086 177.5937 -178.7437 -1.1586 -0.007 -179.9696 179.9398 -0.0227 -0.013 179.7768 -179.094 0.6957 -179.925 -0.0137 0.037 179.9482 179.935 0.0237 0.1486 -179.7627 -178.9544 1.3391 0.9449 -178.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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= 15931 NPrTT= 81556 LenC2= 12635 LenP2D= 39497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00300 0.00946 0.01417 0.01474 0.01557 0.01648 0.01724 0.01794 0.01891 0.01970 0.02098 0.02129 0.02151 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02162 0.02172 0.02176 0.02208 0.02280 0.02295 0.02414 0.04278 0.04826 0.06044 0.06158 0.07829 0.08581 0.10481 0.14111 0.14650 0.15924 0.15998 0.16002 0.16005 0.16006 0.16016 0.16024 0.18071 0.19050 0.21260 0.21972 0.22564 0.23074 0.23303 0.23454 0.23720 0.23836 0.24624 0.24926 0.24974 0.25001 0.25042 0.25657 0.25998 0.27551 0.28000 0.29347 0.31736 0.33242 0.33541 0.33595 0.34344 0.34530 0.35116 0.35160 0.35197 0.35215 0.35290 0.35370 0.35425 0.40469 0.40826 0.42244 0.42557 0.42790 0.44016 0.44695 0.44987 0.45962 0.46370 0.46456 0.46498 0.46580 0.47360 0.48084 0.48804 0.50194 0.50459 0.67060 0.67844 0.89798 0.93691 1.26404 RFO step: Lambda=-1.21003763D-08. 1 2 0.00063897 0.00000016 0.00000009 0.00000003 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 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 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 D84 3.46416 3.44358 2.37017 2.37767 2.63152 2.74925 2.71358 2.49108 2.66055 2.67865 1.94023 2.25350 2.90910 2.91961 2.79200 2.09383 2.66949 2.67468 2.67982 2.67246 2.67787 2.68187 2.65066 2.65884 2.07037 2.05922 2.05753 2.66488 2.07092 2.67226 2.07019 2.66333 2.06673 2.65757 2.06675 2.78751 2.06471 1.98915 2.14349 2.15035 2.09250 2.23148 2.00144 2.05025 1.94992 1.92248 1.87805 1.96092 1.88506 1.86301 2.14739 2.10562 2.02998 2.06561 2.13674 2.08080 2.05589 2.14011 2.08711 2.09918 2.03606 2.14794 2.13997 2.07143 2.07177 2.07958 2.09424 2.10932 2.08179 2.10603 2.09530 2.10800 2.09722 2.07796 2.10581 2.09912 2.07820 2.07276 2.10784 2.10258 2.07458 2.10525 2.10334 2.18605 2.11846 1.97867 2.07789 2.08089 2.12440 2.17837 2.03468 2.07013 2.14072 2.20074 1.94173 3.14555 3.14012 -3.13562 -0.01462 0.14706 -2.98083 -2.97384 0.18145 -3.12275 0.01831 -0.00365 3.13742 0.00127 -3.13778 3.13059 -0.01050 -0.00557 3.13652 3.14126 -0.00083 -0.00589 3.13521 1.88012 -1.23972 -2.21078 0.95257 -0.18622 2.97714 -1.14403 1.98888 2.96822 -0.18206 0.91812 -2.23216 0.01413 -3.12245 3.13483 -0.00174 3.12352 -0.02428 0.00228 3.13766 3.12917 -0.01333 -0.00402 3.13666 -3.12715 0.02584 0.00568 -3.12451 -3.12997 0.00099 -0.00165 3.12931 3.12982 -0.02367 0.00216 3.13186 -3.13526 0.01706 0.00149 -3.12938 -0.00255 -3.13233 -3.13793 0.01548 -0.00078 3.13891 -3.14147 -0.00178 -0.00250 -3.13971 3.12783 -0.00938 3.14152 0.00409 0.00182 -3.13562 -3.13989 -0.00246 -0.00268 3.13475 -3.13602 0.00609 0.00299 -3.13809 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00005 0.00007 0.00000 0.00001 0.00003 -0.00003 -0.00007 -0.00013 -0.00001 -0.00009 0.00010 0.00001 -0.00010 -0.00004 -0.00003 0.00003 -0.00003 0.00006 -0.00001 0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00000 0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00003 -0.00007 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00000 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00005 0.00003 -0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00009 -0.00009 -0.00010 0.00001 -0.00001 0.00010 0.00007 0.00000 -0.00003 -0.00004 -0.00010 -0.00003 -0.00009 0.00005 0.00003 0.00004 0.00002 -0.00015 -0.00008 -0.00003 0.00004 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00006 0.00001 0.00005 3.46417 3.44359 2.37018 2.37766 2.63146 2.74918 2.71366 2.49107 2.66051 2.67867 1.94024 2.25352 2.90915 2.91961 2.79201 2.09383 2.66949 2.67472 2.67982 2.67248 2.67782 2.68187 2.65068 2.65883 2.07036 2.05924 2.05754 2.66488 2.07092 2.67226 2.07020 2.66333 2.06673 2.65758 2.06676 2.78756 2.06471 1.98911 2.14357 2.15031 2.09247 2.23149 2.00145 2.05023 1.94987 1.92250 1.87804 1.96091 1.88509 1.86303 2.14742 2.10557 2.02999 2.06566 2.13672 2.08078 2.05582 2.14012 2.08716 2.09923 2.03601 2.14793 2.13996 2.07145 2.07176 2.07955 2.09426 2.10933 2.08178 2.10605 2.09530 2.10801 2.09723 2.07795 2.10582 2.09914 2.07817 2.07278 2.10782 2.10258 2.07458 2.10524 2.10336 2.18601 2.11856 1.97861 2.07790 2.08090 2.12438 2.17836 2.03473 2.07009 2.14069 2.20075 1.94174 3.14559 3.14013 -3.13547 -0.01471 0.14776 -2.98014 -2.97291 0.18237 -3.12263 0.01840 -0.00379 3.13724 0.00128 -3.13777 3.13055 -0.01051 -0.00564 3.13648 3.14125 -0.00088 -0.00588 3.13518 1.87958 -1.24009 -2.21136 0.95217 -0.18676 2.97677 -1.14448 1.98833 2.96779 -0.18259 0.91764 -2.23273 0.01448 -3.12222 3.13503 -0.00167 3.12330 -0.02453 0.00222 3.13758 3.12909 -0.01343 -0.00401 3.13666 -3.12705 0.02591 0.00568 -3.12454 -3.13001 0.00089 -0.00167 3.12922 3.12986 -0.02364 0.00220 3.13188 -3.13540 0.01698 0.00146 -3.12934 -0.00254 -3.13230 -3.13790 0.01553 -0.00079 3.13893 -3.14147 -0.00175 -0.00252 -3.13973 3.12784 -0.00937 3.14152 0.00408 0.00180 -3.13564 -3.13988 -0.00244 -0.00267 3.13477 -3.13600 0.00615 0.00300 -3.13803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.002451 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.603755e-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 R37 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 20 20 21 21 24 24 13 23 22 25 6 12 22 24 22 25 34 19 10 11 19 26 13 14 17 18 15 16 15 16 27 28 29 20 30 21 31 23 32 23 33 25 35 1.8332 1.8223 1.2542 1.2582 1.3925 1.4548 1.436 1.3182 1.4079 1.4175 1.0267 1.1925 1.5394 1.545 1.4775 1.108 1.4126 1.4154 1.4181 1.4142 1.4171 1.4192 1.4027 1.407 1.0956 1.0897 1.0888 1.4102 1.0959 1.4141 1.0955 1.4094 1.0937 1.4063 1.0937 1.4751 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 22 22 25 10 10 10 11 11 19 9 9 13 9 9 17 5 5 15 1 1 10 10 10 16 12 12 13 12 12 14 11 11 20 11 11 21 17 17 23 18 18 23 3 3 5 2 2 20 6 6 25 4 4 7 5 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 22 22 24 25 34 34 11 19 26 19 26 26 13 14 14 17 18 18 15 16 16 10 15 15 16 27 27 13 28 28 14 29 29 20 30 30 21 31 31 23 32 32 23 33 33 5 7 7 20 21 21 25 35 35 7 24 24 113.9698 122.8129 123.2062 119.8913 127.8544 114.6742 117.4707 111.7222 110.1502 107.6043 112.3522 108.0059 106.7424 123.0365 120.6431 116.3095 118.3507 122.4263 119.2211 117.794 122.6191 119.5823 120.2742 116.6576 123.0676 122.6115 118.6842 118.7034 119.151 119.9908 120.8553 119.2779 120.6665 120.0521 120.7797 120.1621 119.0581 120.6539 120.2709 119.0721 118.7606 120.7702 120.4691 118.8646 120.6221 120.5127 125.2516 121.3791 113.3693 119.0545 119.2259 121.7191 124.8114 116.5788 118.6096 122.6542 126.0929 111.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 19 9 31 -1 180.2268 -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 D83 12 22 6 6 22 22 6 6 12 12 5 5 25 25 34 34 22 22 34 34 11 11 19 19 26 26 10 10 19 19 26 26 9 9 14 14 9 9 13 13 9 9 18 18 9 9 17 17 5 5 16 16 5 5 15 15 1 1 10 10 10 10 27 27 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 6 6 35 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 6 6 12 12 12 12 22 22 22 22 24 24 22 22 22 22 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 24 24 15 16 15 16 3 7 3 7 25 35 3 5 3 5 4 24 4 24 13 14 13 14 13 14 17 18 17 18 17 18 1 15 1 15 16 27 16 27 20 30 20 30 21 31 21 31 13 28 13 28 14 29 14 29 12 28 12 28 12 29 12 29 23 32 23 32 23 33 23 33 2 21 2 21 2 20 2 20 4 7 4 -179.6579 -0.8379 8.4261 -170.7888 -170.3887 10.3965 -178.9206 1.0493 -0.2092 179.7607 0.0729 -179.7816 179.3698 -0.6014 -0.3194 179.7094 179.9809 -0.0475 -0.3374 179.6342 107.7227 -71.0305 -126.6686 54.5782 -10.6694 170.5774 -65.5479 113.9543 170.0667 -10.4311 52.6044 -127.8934 0.8094 -178.9033 179.6128 -0.0999 178.9645 -1.3912 0.1305 179.7748 179.2884 -0.7639 -0.2301 179.7176 -179.1725 1.4806 0.3255 -179.0214 -179.3339 0.0569 -0.0944 179.2965 179.3253 -1.3561 0.1239 179.4426 -179.6371 0.9775 0.0853 -179.3002 -0.1461 -179.469 -179.7903 0.8867 -0.0449 179.8464 -179.9933 -0.1019 -0.1434 -179.8922 179.2113 -0.5375 179.9961 0.2341 0.1043 -179.6576 -179.9025 -0.141 -0.1534 179.6081 -179.6805 0.3491 0.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.11349999999976 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.171606 0.000000 6.798062 9.142007 0.000000 8.656430 13.405873 4.582419 0.000000 5.143961 9.723246 2.352984 4.008149 0.000000 5.203651 10.823755 3.582574 3.504774 1.372050 0.000000 7.454078 11.225657 2.256928 2.326327 2.363830 2.733142 0.000000 4.918448 7.496753 7.955151 10.892175 7.116815 7.681034 9.245168 0.000000 3.082743 6.002168 6.536493 9.714323 5.727656 6.400964 7.950203 2.652882 0.000000 2.726239 6.741310 5.145045 8.182398 4.194538 4.899581 6.434920 3.512670 1.533595 0.000000 4.123971 4.510728 6.794262 10.433861 6.436543 7.292791 8.491197 3.539047 1.491440 2.516971 0.000000 3.993142 8.583052 2.960865 5.441259 1.443548 2.350948 3.733991 5.787234 4.284159 2.750991 5.037760 0.000000 1.726227 7.681374 5.203277 7.556315 3.736328 4.124350 6.076872 4.452263 2.523720 1.374943 3.566984 2.416026 0.000000 4.016508 6.749486 4.188793 7.686691 3.736652 4.724182 5.735380 3.891540 2.481878 1.376863 3.037491 2.415907 2.415965 0.000000 2.690573 8.559535 4.247995 6.173126 2.457938 2.754053 4.790496 5.522184 3.798566 2.381966 4.725142 1.394892 1.394907 2.789695 0.000000 4.515824 7.733981 2.918345 6.332121 2.458541 3.590766 4.349164 5.081103 3.770951 2.383171 4.339291 1.394869 2.789869 1.394897 2.416066 0.000000 4.184184 3.999994 7.171930 10.748174 6.839670 7.656643 8.840481 4.811502 2.500178 3.266871 1.394828 5.512063 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4.727353 5.169335 3.452880 6.862421 5.520094 5.771098 6.366760 6.591561 2.182384 3.923868 5.942051 1.093664 3.447150 8.717592 2.178447 9.656102 10.413256 4.850875 5.904448 6.902720 7.248414 2.502044 5.019213 0.000000 7.529818 2.924071 8.958979 13.090818 9.184278 10.183010 10.943251 5.353956 4.776173 5.696589 3.450209 7.899564 6.885133 5.725472 7.896117 6.889274 3.921214 2.184346 4.925906 3.447938 1.093679 9.576223 2.176174 11.391915 11.883728 5.449494 5.059350 8.837439 7.173120 5.017043 2.503570 4.346514 0.000000 8.498276 11.990594 2.493416 2.574277 3.294991 3.778377 1.026726 9.875609 8.832414 7.330815 9.363639 4.581558 6.990503 6.423232 5.747094 5.019741 9.473285 10.019744 9.329815 10.211368 10.723514 2.059916 10.797937 3.333012 2.099074 9.422247 6.974544 5.844057 4.513213 9.184572 10.176371 10.499060 11.365479 0.000000 6.595144 12.488556 5.174652 2.740074 3.320697 2.054345 3.392658 9.947759 8.429235 6.971138 9.256540 4.441437 5.897094 6.865513 4.540626 5.758925 9.095673 10.380920 9.205906 10.075976 11.258112 3.920512 11.100406 1.092596 2.216552 8.514705 7.855060 3.820462 6.080650 8.370132 10.715783 10.178376 12.171959 4.266079 0.000000 0.3115407 0.0795020 0.0742307 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= 262 263 263 263 263 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 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= 15931 NPrTT= 81556 LenC2= 12538 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 258 258 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1941.32519344329 -1940.58630139982 0.738892043470 -1941.36568635162 -0.779384951802 -1941.79171354817 -0.426027196546 -1941.80645664248 -0.014743094308 -1941.84315940169 -0.036702759213 -1941.84672644794 -0.003567046255 -1941.84760194905 -0.000875501102 -1941.84778234124 -0.000180392192 -1941.84780018843 -0.000017847195 -1941.84778654705 0.000013641381 -1941.84778454977 0.000001997279 -1941.84778704456 -0.000002494786 -1941.84778714782 -0.000000103260 -1941.84778721898 -0.000000071164 -1941.84778722724 -0.000000008255 -1941.84778722786 -0.000000000626 -1941.84778722800 -0.000000000133 -1941.84778722804 -0.000000000047 -1941.84778723 19 1.936223298566e+03 -9.017152385338e+03 2.913812390775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290181. IVT= 268012 IEndB= 268012 NGot= 4160749568 MDV= 3318279196 LenX= 3318279196 LenY= 3318196959 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.20035298e-01 -4.93126253e-01 -7.35324030e-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 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012078179 0.026152137 -0.030579478 -0.028033010 -0.035186741 -0.004547469 -0.028600731 -0.021755900 0.012415276 0.063303857 -0.021891500 0.004647140 -0.001729448 0.009247917 -0.001055612 -0.020742596 0.026337374 -0.011427064 0.004578463 -0.004226143 0.002816057 -0.013507023 0.042707518 0.055871772 -0.000238769 0.026122454 0.002098267 -0.055474632 0.016548629 0.004445693 -0.001782345 0.001011172 0.012399021 0.006771334 -0.012279985 0.002544111 0.031020853 -0.018530336 0.014020466 0.021073225 -0.012298641 0.008953755 0.010825541 0.005715199 -0.016511637 -0.001884051 -0.009117856 0.019498071 0.000665697 -0.000185847 -0.006558185 -0.003354649 -0.007710498 0.006026696 0.017561539 -0.051120589 -0.056823225 0.000267867 -0.002579842 -0.013353656 -0.004221107 -0.004396813 0.011096895 0.000989211 -0.004497375 0.000119377 0.017471110 0.022182333 0.003771189 0.022270204 -0.004687184 -0.001032349 -0.024088993 0.040456575 -0.016723522 0.006260355 0.005935388 -0.007953449 -0.006044835 -0.000064585 0.001841223 0.004897819 0.000547033 -0.000172526 0.004914327 -0.004432216 0.000018058 0.002673736 0.003171400 -0.004663751 0.001321378 0.005859657 0.004203913 -0.002399384 -0.003282017 -0.003967572 -0.003403764 -0.003510518 0.003043681 -0.002057444 -0.009051539 0.003944207 -0.007225557 -0.001188659 0.001594628 0.063303857 0.018211672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1941.88222366177 -1941.88226133404 -0.000037672273 -1941.88226133803 -0.000000003987 -1941.88226148628 -0.000000148249 -1941.88226159171 -0.000000105430 -1941.88226160089 -0.000000009183 -1941.88226160148 -0.000000000587 -1941.88226160161 -0.000000000133 -1941.88226160161 0.000000000005 -1941.88226160 9 1.934488593427e+03 -8.941573412110e+03 2.877086617460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290181. IVT= 268012 IEndB= 268012 NGot= 4160749568 MDV= 3318279196 LenX= 3318279196 LenY= 3318196959 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V -100.732863 -100.712800 -18.794635 -18.789564 -14.139564 -14.105320 -14.094803 -14.031971 -10.091813 -10.058765 -9.999223 -9.998644 -9.992885 -9.982701 -9.981929 -9.965810 -9.965071 -9.951620 -9.946965 -9.944158 -9.939201 -9.936844 -9.936087 -9.935294 -9.934622 -9.211815 -9.191807 -7.037430 -7.023863 -7.023644 -7.017595 -7.003855 -7.003450 -1.042915 -0.999278 -0.990878 -0.900820 -0.859865 -0.853140 -0.836210 -0.825134 -0.792302 -0.784840 -0.755847 -0.714668 -0.707239 -0.703143 -0.686038 -0.669385 -0.648055 -0.609145 -0.590703 -0.583835 -0.567241 -0.557106 -0.541954 -0.505673 -0.497997 -0.484946 -0.480689 -0.474737 -0.449765 -0.442867 -0.435498 -0.428692 -0.426615 -0.419252 -0.413388 -0.410864 -0.407138 -0.403572 -0.401740 -0.391863 -0.383410 -0.373832 -0.362578 -0.351811 -0.346104 -0.337763 -0.323415 -0.319372 -0.317364 -0.314521 -0.308199 -0.303504 -0.292780 -0.288742 -0.286276 -0.278192 -0.265937 -0.255631 -0.254411 -0.251818 -0.242777 -0.231372 -0.140877 -0.092590 -0.075728 -0.068954 -0.067217 -0.058371 -0.046782 -0.029485 -0.022011 -0.019773 0.011593 0.030208 0.037734 0.057754 0.067665 0.073156 0.084541 0.085557 0.092245 0.105292 0.106671 0.111643 0.118258 0.125906 0.131041 0.138157 0.146602 0.151122 0.159154 0.169544 0.179605 0.188995 0.191811 0.200280 0.205018 0.214334 0.219423 0.224923 0.236972 0.237311 0.240720 0.249155 0.254033 0.259139 0.268864 0.275699 0.276418 0.279322 0.281129 0.295312 0.300892 0.306507 0.307064 0.312843 0.320730 0.322220 0.326043 0.331021 0.336958 0.341611 0.347637 0.351143 0.354514 0.360465 0.364863 0.372055 0.379568 0.387150 0.390945 0.391499 0.398600 0.403910 0.410114 0.412419 0.414682 0.430389 0.432372 0.453531 0.458044 0.463524 0.465223 0.471002 0.483541 0.483979 0.496010 0.505514 0.513157 0.520924 0.536585 0.540672 0.546034 0.554725 0.571057 0.576025 0.583520 0.596114 0.610605 0.613736 0.622993 0.628346 0.633796 0.643523 0.647832 0.663037 0.674254 0.684328 0.686425 0.691498 0.704293 0.713589 0.718243 0.732268 0.740979 0.748873 0.762384 0.768176 0.778539 0.786824 0.792507 0.799497 0.829592 0.844484 0.855636 0.877486 0.890516 0.893270 0.914152 0.937978 0.951082 0.953304 0.957780 0.970233 0.984498 0.992286 1.014105 1.018460 1.040967 1.064518 1.071435 1.083416 1.090622 1.117875 1.150799 1.186244 1.209694 1.227052 1.263322 1.300400 1.321745 1.349943 1.376382 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-0.54517 0.62711 -0.34432 -0.87289 0.94195 0.89367 0.27919 -0.07421 0.14083 0.44077 0.50381 -0.96680 -1.08557 -0.17024 0.03416 0.08647 -0.05877 0.46966 -0.54708 -0.30483 -0.01279 0.29066 -0.13653 0.29721 -0.04302 -0.13673 -0.43091 -0.03030 1.22785 -0.83435 -1.39248 -0.20298 1.03029 -0.52790 0.67013 -0.67391 -0.02911 -0.41373 0.03917 -0.76965 0.82227 0.89399 0.04754 -1.57476 2.10012 0.21436 0.34894 -0.29197 -0.10133 -0.38584 -0.00617 0.11327 0.06107 0.15691 0.33208 1.20790 -2.54424 -0.15942 -0.43720 -0.57848 -0.00531 -0.00144 -0.01188 -0.00186 -0.00099 -0.00535 0.00182 -0.03930 -0.04089 -0.11600 -0.03837 0.02009 0.01425 -0.03944 -0.02038 -0.01418 -0.01068 -0.03648 0.00824 0.01158 -0.00018 0.00150 0.02558 0.00106 0.00008 -0.05563 0.10070 0.14530 0.00344 -0.03801 -0.05046 0.00028 -0.00795 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97495 1.00959 1.08975 0.93405 1.80089 1.79550 1.79095 0.22734 0.22814 0.22831 0.90045 0.82788 0.77210 0.91576 0.83798 0.74325 0.74383 1.22402 0.97461 1.01037 1.08862 0.92816 1.79533 1.78996 1.80221 0.22814 0.22849 0.22733 0.82610 0.75853 0.91669 0.83090 0.72645 0.94764 1.13253 0.85916 0.97577 0.85895 1.23449 1.09989 1.04606 0.38953 0.35140 0.29401 1.13257 0.85911 0.98136 0.85384 1.03263 1.14698 1.18273 0.21492 0.38911 0.40446 1.15925 0.83094 0.82849 0.76340 0.98166 1.05179 1.01456 0.19247 0.25708 0.21275 1.15996 0.83004 0.91131 0.76836 1.00563 0.95964 0.88857 0.02287 0.22967 0.13953 1.15921 0.83103 0.83374 0.73504 0.97722 1.07643 1.05944 0.09941 0.35159 0.28226 1.16045 0.82959 0.95402 0.76016 0.82773 0.86605 1.01106 0.21871 0.20170 0.17031 1.17422 0.81394 0.72081 0.70221 0.87983 0.91348 0.88099 0.01945 0.12407 0.17590 1.17437 0.81388 0.75278 0.37434 0.87311 0.83577 0.87973 -0.13938 0.00107 -0.27492 1.17440 0.81395 0.75279 0.40774 0.83497 0.83245 0.91159 0.02676 -0.00877 -0.22353 1.17439 0.81404 0.76407 0.33996 0.78615 0.86172 0.92281 -0.08974 0.09629 -0.08034 1.17447 0.81378 0.73514 0.80096 0.92716 0.80414 0.80562 0.14468 0.15896 0.05409 1.17437 0.81392 0.75075 0.59428 0.92071 0.80745 0.88851 0.11212 0.15229 0.16318 1.17430 0.81398 0.74816 0.55929 0.91002 0.82650 0.90361 0.04769 0.17681 0.19353 1.17434 0.81403 0.75182 0.56781 0.90462 0.83691 0.88810 0.04292 0.19878 0.15284 1.17437 0.81402 0.75199 0.56104 0.84736 0.85609 0.91335 0.19124 0.13810 0.13008 1.17438 0.81401 0.75135 0.57879 0.83071 0.85510 0.92938 0.13393 0.12074 0.20126 1.17463 0.81364 0.78324 0.35404 0.78774 0.81433 0.90694 0.22306 0.21613 0.13590 1.17438 0.81408 0.75345 0.52784 0.83027 0.85900 0.92719 0.08294 0.10777 0.13239 1.17438 0.81408 0.75368 0.52413 0.85447 0.85820 0.90359 0.18977 0.10663 0.02644 1.17445 0.81438 0.79535 0.11453 0.84845 0.82011 0.83497 0.07795 0.14328 0.09991 1.17451 0.81398 0.75098 0.65565 0.81524 0.78024 0.93537 0.11323 0.07009 0.00647 1.17436 0.81424 0.77628 0.50663 0.86249 0.85659 0.89340 0.07975 0.19787 0.18698 1.17453 0.81421 0.79799 0.21719 0.86592 0.82315 0.81217 0.05513 0.14043 0.13762 0.49962 0.20862 0.51169 0.23705 0.50470 0.18188 0.50433 0.18236 0.51368 0.23631 0.51198 0.22962 0.51101 0.23030 0.51073 0.22935 0.47759 0.14379 0.50574 0.21726 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.044732 -0.047389 -0.241782 -0.197718 -0.292399 0.084421 -0.405371 0.000226 -0.404916 0.709257 0.477659 0.410653 -0.418985 -0.377580 -0.353876 -0.332154 -0.377659 -0.389640 -0.209645 -0.209302 -0.205368 0.276612 -0.115769 -0.348588 0.161663 0.291753 0.251252 0.313418 0.313310 0.250014 0.258394 0.258694 0.259926 0.378620 0.277002 0.00000 5.53458927e-01 -2.48529807e-01 -7.83603900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4068 -0.6317 -1.9917 2.5189 -178.7061 -169.6570 -159.6603 4.2260 4.0697 -9.5036 -9.3650 -0.3158 9.6808 4.2260 4.0697 -9.5036 24.6711 9.4735 22.4171 98.1775 45.0289 61.6549 64.5807 -24.3747 -5.3801 23.4916 -16777.9453 -2749.7172 -1672.1813 -195.0884 4.9460 -401.8442 -107.6721 -56.4344 -101.9860 -2944.3782 -2574.0406 -798.5073 -276.2836 33.3380 17.5185 0 -1941.8822616 6.733E-9 1.056E-5 -6.9626357,-0.2348162,7.1974519,3.1419334,3.0256929,-7.0657305 C01 [X(C17H10Cl2N4O2)] 0.5534589 -0.2485298 -0.7836039 @ 0.000004460 0.000010810 0.000004654 -0.000000578 -0.000005854 -0.000011551 -0.000008015 -0.000006851 0.000002104 0.000002159 0.000004320 -0.000000281 -0.000002697 0.000032922 -0.000030501 -0.000006093 0.000001244 0.000008030 -0.000011834 0.000008200 -0.000011678 -0.000006447 0.000006053 0.000033615 -0.000019207 -0.000006894 0.000005985 0.000003779 0.000013301 -0.000008413 0.000010953 0.000008795 -0.000001671 0.000002448 0.000007713 -0.000003914 -0.000010844 -0.000002167 0.000004954 0.000008814 -0.000013858 0.000012289 0.000024223 -0.000011109 0.000007064 -0.000010281 -0.000006581 0.000002525 -0.000002814 -0.000004827 -0.000001441 -0.000003278 -0.000008126 -0.000001663 0.000000505 -0.000023109 -0.000014949 0.000001322 0.000005231 0.000000391 0.000001773 -0.000004606 -0.000001874 0.000023859 -0.000023113 0.000017335 0.000000489 -0.000003162 -0.000006435 -0.000036092 0.000023879 -0.000005339 0.000016636 0.000001331 0.000000559 0.000002006 -0.000000511 0.000004681 0.000002857 -0.000004606 0.000001962 0.000002632 0.000009700 -0.000001742 0.000001147 -0.000003532 0.000000492 -0.000000738 0.000003956 -0.000000469 -0.000001280 -0.000009838 0.000002714 0.000002693 0.000003139 -0.000006313 0.000001449 -0.000008027 -0.000002337 0.000001514 -0.000001105 -0.000001749 0.000004479 0.000007283 0.000002968 363.11349999999976 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000058901 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H10Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.11349999999976 0 1 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15638.inp" -scrdir="/scratch/" chk=000058901-Freq.chk nprocshared=8 mem=31GB #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 000058901 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000075 0.000021 0.086356 0.029264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.018986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.1159149415 286 664 286 95 95 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 0 363.11349999999976 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.019316 0.000000 7.031400 9.843233 0.000000 8.774638 13.480732 4.670564 0.000000 5.212402 9.866424 2.390423 4.112308 0.000000 5.153886 10.689429 3.648296 3.635911 1.392542 0.000000 7.555824 11.543482 2.322555 2.348820 2.376556 2.751830 0.000000 5.326425 7.667687 7.628506 11.223684 7.237620 8.030287 9.270974 0.000000 3.189570 6.180468 6.678184 9.951497 5.857461 6.516635 8.106755 2.669958 0.000000 2.822587 6.875672 5.269317 8.414124 4.318134 5.015132 6.580170 3.511221 1.539431 0.000000 4.097224 4.636328 7.122720 10.635499 6.574695 7.325810 8.708402 3.558902 1.544990 2.552914 0.000000 4.095132 8.721417 2.962919 5.562235 1.454843 2.387850 3.753544 5.886587 4.403341 2.864217 5.160809 0.000000 1.833154 7.672253 5.297164 7.663922 3.745818 4.087266 6.116592 4.652662 2.595479 1.412635 3.577652 2.431458 0.000000 4.113317 7.097396 4.156499 7.863049 3.791576 4.817373 5.803681 3.788249 2.567929 1.415381 3.229629 2.438601 2.402332 0.000000 2.763186 8.554221 4.358404 6.268903 2.459120 2.687818 4.823430 5.724221 3.896708 2.474933 4.773948 1.417066 1.402668 2.806846 0.000000 4.633196 8.034161 2.819127 6.509565 2.521230 3.716212 4.404261 5.033692 3.879347 2.475780 4.515548 1.419184 2.800952 1.406999 2.451080 0.000000 3.941986 4.103916 7.398561 10.571776 6.672157 7.284136 8.784228 4.919002 2.545351 3.146263 1.418097 5.354669 3.721790 3.930553 4.810783 4.978925 0.000000 5.484304 4.107822 7.643654 11.537280 7.488161 8.390977 9.470439 3.572420 2.594255 3.620894 1.414206 6.105103 4.833074 3.892337 5.949309 5.200262 2.443165 0.000000 4.300519 6.914145 7.095893 10.591753 6.523213 7.273163 8.669082 1.192500 1.477463 2.473815 2.511192 5.106416 3.637611 3.020033 4.812398 4.356309 3.809751 2.879765 0.000000 5.238575 2.793113 8.140404 11.404558 7.644638 8.302537 9.596149 5.980084 3.855842 4.447817 2.458942 6.416986 5.032797 5.009766 5.993879 5.975992 1.410195 2.830234 4.965300 0.000000 6.488697 2.793008 8.365113 12.311029 8.371535 9.295904 10.232280 4.927223 3.890523 4.799033 2.457412 7.060183 5.909101 4.980531 6.948074 6.163431 2.827561 1.414097 4.291076 2.459315 0.000000 6.555357 10.307621 1.254240 3.671070 1.435964 2.483619 1.407903 7.935731 6.779800 5.272335 7.360717 2.542984 4.967953 4.417391 3.795623 3.014106 7.518284 8.084181 7.322193 8.356599 8.872672 0.000000 6.364732 1.822264 8.579968 12.232548 8.423049 9.237015 10.274059 5.960772 4.358335 5.111537 2.814065 7.176901 5.969379 5.435409 6.945993 6.485501 2.426428 2.428468 5.134590 1.409375 1.406326 8.980699 0.000000 6.372708 11.810049 4.082437 2.438371 2.346603 1.318225 2.387667 9.286136 7.832297 6.324872 8.614526 3.617223 5.398965 6.048124 3.999973 4.849989 8.528692 9.657410 8.565400 9.488034 10.521522 2.828409 10.425952 0.000000 7.618091 12.342412 3.658649 1.258210 2.854303 2.476636 1.417478 9.994911 8.695678 7.157706 9.387581 4.304116 6.434921 6.614327 5.047922 5.272770 9.356852 10.294453 9.343288 10.223532 11.094044 2.537864 11.044108 1.475084 0.000000 2.555539 6.597313 7.419416 10.293428 6.286490 6.732205 8.621219 3.170457 1.108006 2.151575 2.161711 4.867709 2.655925 3.445957 4.055700 4.623886 2.762023 3.328776 2.086561 4.114751 4.519687 7.363450 4.809221 8.045342 9.053921 0.000000 4.986787 6.772164 4.562079 8.648270 4.675241 5.803285 6.476026 3.386322 2.750119 2.166154 3.153522 3.425975 3.398938 1.095592 3.902405 2.158855 4.098615 3.404243 2.820149 5.023855 4.472183 5.071087 5.158749 6.987588 7.420895 3.797928 0.000000 2.871422 9.292459 4.895259 5.904544 2.662360 2.299439 4.850364 6.639960 4.768177 3.457855 5.641941 2.176980 2.173184 3.896490 1.089692 3.439717 5.513141 6.891969 5.727268 6.664765 7.852238 4.088749 7.732990 3.505651 4.763285 4.735764 4.992043 0.000000 5.721941 8.408470 2.101582 6.361452 2.773946 4.128768 4.094458 5.559248 4.735593 3.453734 5.237844 2.185361 3.889623 2.167828 3.443058 1.088799 5.756235 5.703015 5.034756 6.617872 6.571555 2.710268 6.968800 5.073443 5.189076 5.577160 2.478554 4.347818 0.000000 3.096133 4.958931 7.295320 10.036868 6.244231 6.671706 8.419306 5.343699 2.733681 3.027793 2.184865 4.983918 3.169045 4.023853 4.214985 4.904133 1.095882 3.439601 4.168318 2.165827 3.923411 7.232461 3.417409 7.900118 8.841734 2.648346 4.464130 4.758053 5.798492 0.000000 5.959120 4.962131 7.743876 11.789853 7.728112 8.693028 9.664648 2.864111 2.817858 3.865604 2.182208 6.346389 5.199828 3.967328 6.299226 5.308153 3.440537 1.095499 2.512129 3.925624 2.169164 8.259230 3.418198 9.957717 10.545504 3.628505 3.274898 7.294084 5.715654 4.352377 0.000000 5.550077 2.922191 8.585599 11.549287 7.986554 8.532876 9.872666 6.998338 4.727353 5.169335 3.452881 6.862421 5.520094 5.771098 6.366760 6.591561 2.182385 3.923867 5.942052 1.093665 3.447150 8.717592 2.178446 9.656102 10.413256 4.850876 5.904448 6.902720 7.248414 2.502044 5.019213 0.000000 7.529818 2.924071 8.958978 13.090818 9.184277 10.183010 10.943250 5.353956 4.776172 5.696589 3.450209 7.899564 6.885133 5.725472 7.896117 6.889274 3.921214 2.184345 4.925907 3.447938 1.093678 9.576223 2.176174 11.391915 11.883728 5.449494 5.059350 8.837439 7.173120 5.017042 2.503570 4.346514 0.000000 8.498276 11.990594 2.493417 2.574277 3.294991 3.778377 1.026726 9.875609 8.832414 7.330815 9.363639 4.581558 6.990502 6.423232 5.747094 5.019741 9.473285 10.019744 9.329816 10.211368 10.723515 2.059916 10.797937 3.333012 2.099074 9.422248 6.974545 5.844057 4.513213 9.184572 10.176371 10.499061 11.365480 0.000000 6.595143 12.488556 5.174652 2.740075 3.320697 2.054345 3.392658 9.947758 8.429235 6.971138 9.256539 4.441437 5.897093 6.865513 4.540625 5.758925 9.095673 10.380919 9.205906 10.075976 11.258112 3.920512 11.100405 1.092596 2.216552 8.514705 7.855060 3.820462 6.080650 8.370132 10.715783 10.178376 12.171958 4.266079 0.000000 C17H10Cl2N4O2 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 0 363.11349999999976 AuxInfo=1/0/N:17,18,20,21,16,14,15,19,24,11,23,12,10,9,13,25,22,2,1,8,6,7,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,20.1,21.2,24.1,25.1/rA:35ClClO1O1NN2NN1CC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;;;s9;s9;s5;s1s10;s10;s12s13;s12s14;s11;s11;s8s9;s17;s18;s3s5s7;s2s20s21;s6;s4s7s24;s9;s14;s15;s16;s17;s18;s20;s21;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3115407 0.0795020 0.0742307 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= 15931 NPrTT= 81556 LenC2= 12538 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.66D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 259 259 259 260 261 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1941.38605230065 -1940.35443779502 1.031614505633 -1941.23681172944 -0.882373934419 -1941.82266020273 -0.585848473293 -1941.83092256570 -0.008262362977 -1941.87367952042 -0.042756954720 -1941.88021004580 -0.006530525373 -1941.88184022580 -0.001630179999 -1941.88220196019 -0.000361734392 -1941.88222812735 -0.000026167164 -1941.88223141693 -0.000003289576 -1941.88221597496 0.000015441967 -1941.88221580099 0.000000173975 -1941.88221603539 -0.000000234408 -1941.88221640231 -0.000000366921 -1941.88221651084 -0.000000108525 -1941.88221651501 -0.000000004170 -1941.88221651536 -0.000000000346 -1941.88221651544 -0.000000000085 -1941.88221651538 0.000000000063 -1941.88221652 20 1.934488905116e+03 -8.941574049938e+03 2.877087013366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290645. IVT= 268476 IEndB= 268476 NGot= 4160749568 MDV= 3318278732 LenX= 3318278732 LenY= 3318196495 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= 41041 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854032928. 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= 41041 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= 1.81D-14 1.00D-09 XBig12= 8.51D+02 1.61D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 3.70D+02 4.37D+00. 105 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.66D+00 1.26D-01. 105 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.28D-03 5.33D-03. 100 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.42D-07 1.01D-04. 32 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 7.69D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.49D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 555 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.427 -3.805 189.619 -30.048 -11.183 202.803 608.475 -7.200 353.342 -102.678 -48.129 452.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2896.800S 2017-05-28T04:07:34.000+02:00 -100.73286 -100.71280 -18.79463 -18.78956 -14.13956 -14.10531 -14.09480 -14.03197 -10.09181 -10.05876 -9.99922 -9.99865 -9.99288 -9.98270 -9.98192 -9.96581 -9.96507 -9.95161 -9.94696 -9.94416 -9.93921 -9.93684 -9.93608 -9.93528 -9.93461 -9.21182 -9.19180 -7.03743 -7.02386 -7.02364 -7.01759 -7.00385 -7.00345 -1.04291 -0.99927 -0.99088 -0.90082 -0.85987 -0.85314 -0.83621 -0.82513 -0.79230 -0.78484 -0.75584 -0.71467 -0.70723 -0.70314 -0.68604 -0.66938 -0.64805 -0.60914 -0.59070 -0.58383 -0.56724 -0.55710 -0.54195 -0.50567 -0.49799 -0.48494 -0.48068 -0.47474 -0.44976 -0.44286 -0.43549 -0.42869 -0.42662 -0.41925 -0.41339 -0.41086 -0.40714 -0.40357 -0.40174 -0.39186 -0.38341 -0.37383 -0.36257 -0.35181 -0.34610 -0.33776 -0.32342 -0.31937 -0.31736 -0.31452 -0.30820 -0.30350 -0.29278 -0.28874 -0.28627 -0.27819 -0.26593 -0.25563 -0.25441 -0.25181 -0.24278 -0.23137 -0.14087 -0.09259 -0.07572 -0.06895 -0.06721 -0.05837 -0.04678 -0.02948 -0.02201 -0.01977 0.01160 0.03022 0.03774 0.05775 0.06767 0.07316 0.08455 0.08557 0.09225 0.10530 0.10668 0.11165 0.11827 0.12591 0.13104 0.13816 0.14661 0.15113 0.15916 0.16957 0.17961 0.18902 0.19185 0.20033 0.20505 0.21437 0.21948 0.22499 0.23698 0.23732 0.24074 0.24919 0.25406 0.25917 0.26889 0.27573 0.27643 0.27936 0.28115 0.29535 0.30090 0.30653 0.30707 0.31286 0.32072 0.32223 0.32606 0.33103 0.33698 0.34161 0.34763 0.35117 0.35451 0.36047 0.36486 0.37204 0.37957 0.38716 0.39094 0.39150 0.39861 0.40390 0.41012 0.41243 0.41468 0.43038 0.43238 0.45353 0.45807 0.46353 0.46522 0.47098 0.48355 0.48397 0.49601 0.50551 0.51316 0.52094 0.53657 0.54066 0.54606 0.55471 0.57106 0.57601 0.58352 0.59611 0.61060 0.61374 0.62300 0.62835 0.63380 0.64352 0.64784 0.66304 0.67425 0.68434 0.68643 0.69152 0.70431 0.71360 0.71826 0.73227 0.74098 0.74888 0.76240 0.76817 0.77854 0.78683 0.79250 0.79949 0.82959 0.84449 0.85566 0.87749 0.89050 0.89328 0.91416 0.93800 0.95109 0.95332 0.95780 0.97024 0.98449 0.99230 1.01411 1.01847 1.04099 1.06452 1.07143 1.08341 1.09069 1.11789 1.15080 1.18626 1.20969 1.22708 1.26333 1.30042 1.32175 1.34995 1.37638 1.38024 1.43450 1.44268 1.44587 1.45394 1.63890 1.66280 5.86406 5.86583 5.88862 5.89640 5.90078 5.91518 8.79453 8.84434 22.22903 22.28234 22.32461 22.35374 22.50759 22.51623 22.52143 22.52858 22.54926 22.56421 22.60470 22.63927 22.67190 22.68054 22.70303 22.74908 22.76709 31.37765 31.44102 31.45364 31.48022 41.49698 41.50476 217.69590 217.75365 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.044763 -0.047370 -0.241827 -0.197724 -0.292461 0.084368 -0.405420 0.000212 -0.404993 0.709240 0.477828 0.410577 -0.418852 -0.377634 -0.354013 -0.331986 -0.377638 -0.389695 -0.209599 -0.209310 -0.205348 0.276802 -0.115839 -0.348520 0.161623 0.291755 0.251265 0.313441 0.313260 0.250013 0.258387 0.258697 0.259915 0.378615 0.276992 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 22 23 24 25 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C -0.044763 -0.047370 -0.241827 -0.197724 -0.292461 0.084368 -0.026806 0.000212 -0.113237 0.709240 0.477828 0.410577 -0.418852 -0.126369 -0.040572 -0.018727 -0.127625 -0.131308 -0.209599 0.049387 0.054567 0.276802 -0.115839 -0.071527 0.161623 0.00000 5.20469575e-01 -2.55330953e-01 -8.03681559e-01 3.53426735e+02 -3.80509212e+00 1.89618677e+02 -3.00481415e+01 -1.11830733e+01 2.02802547e+02 -4.5140 -1.5413 0.0010 0.0019 0.0020 2.0366 9.7890 11.1831 19.1641 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 9.4778 11.1824 19.1450 25.1090 47.2005 76.1318 85.9090 106.5246 125.6120 135.1739 154.8043 161.2094 171.0766 233.9189 238.0955 259.3679 275.3107 327.0482 333.8777 346.8618 370.5812 392.7845 404.8280 407.9757 426.3987 438.5802 450.5623 483.8721 503.0563 506.4831 517.5457 572.3959 593.0615 612.1371 624.6844 660.3335 678.1340 690.0170 693.9974 704.6961 713.1153 733.0291 754.7786 784.8964 795.7414 832.3051 837.0519 850.1320 862.4833 865.3860 911.8428 947.8964 956.2207 970.1796 980.0124 989.7395 1000.3896 1008.2924 1025.7511 1043.7854 1075.5064 1116.1241 1157.7625 1183.4209 1190.5248 1192.6663 1205.0973 1230.2695 1250.2247 1273.0243 1293.5152 1304.5993 1309.0318 1312.1709 1371.0229 1375.2537 1378.5074 1397.8822 1406.2200 1476.2180 1479.5464 1542.6111 1570.4513 1587.4803 1600.1317 1612.7548 1645.0961 1657.9242 2197.9406 2999.7498 3138.1114 3142.8332 3145.9586 3171.0378 3173.9957 3188.0173 3207.5932 3217.7534 3508.7832 6.2049 6.0741 8.3783 9.3562 10.4771 10.5804 9.9271 11.7619 7.9512 10.3156 7.8716 5.8962 11.8539 10.2431 9.3025 7.9198 8.2820 8.5974 7.2529 6.2205 11.0791 7.6566 4.0805 4.3417 6.5006 5.6563 3.6463 6.8614 7.8313 4.1235 7.4723 7.9197 5.5400 5.1232 7.1634 7.0499 5.5592 6.1479 6.2814 2.5758 5.4123 4.4740 4.5437 1.7085 3.2398 1.2730 1.8678 2.4938 2.0547 1.4387 1.4641 3.6217 1.3615 1.3703 2.4161 1.9425 4.3380 7.5730 2.9658 5.8387 2.7594 1.3667 1.5346 2.8315 2.3564 1.1345 2.5415 1.7996 3.2846 1.5103 1.3906 1.3328 1.7763 3.1621 1.7216 5.8146 5.3966 2.8130 3.8819 2.4154 2.6234 9.7977 8.2556 7.5443 6.0693 7.1953 10.1500 5.7121 12.5891 1.0810 1.0901 1.0899 1.0915 1.0953 1.0965 1.0933 1.0917 1.0941 1.0772 0.0003 0.0004 0.0018 0.0035 0.0138 0.0361 0.0432 0.0786 0.0739 0.1111 0.1111 0.0903 0.2044 0.3302 0.3107 0.3139 0.3699 0.5418 0.4764 0.4409 0.8964 0.6960 0.3940 0.4258 0.6964 0.6410 0.4361 0.9465 1.1677 0.6232 1.1792 1.5288 1.1481 1.1311 1.6470 1.8112 1.5062 1.7246 1.7825 0.7536 1.6216 1.4164 1.5251 0.6201 1.2087 0.5196 0.7710 1.0619 0.9005 0.6348 0.7172 1.9173 0.7335 0.7599 1.3672 1.1211 2.5579 4.5362 1.8385 3.7479 1.8806 1.0031 1.2120 2.3364 1.9678 0.9508 2.1746 1.6049 3.0249 1.4421 1.3708 1.3365 1.7933 3.2077 1.9067 6.4794 6.0421 3.2387 4.5227 3.1013 3.3836 13.7368 11.9963 11.2018 9.1559 11.0265 16.1845 9.2507 35.8324 5.7310 6.3249 6.3426 6.3646 6.4892 6.5081 6.5471 6.6177 6.6743 7.8140 0.0704 0.0826 0.0281 1.0727 0.2816 2.3516 0.8825 2.0339 0.4422 0.9915 6.3853 1.6694 1.1121 2.9991 0.3265 1.8113 1.1085 15.2196 0.7047 3.0458 19.9581 5.5432 1.1113 1.9616 15.5374 1.7724 8.3872 22.6868 26.9961 24.0387 2.6880 6.5452 5.6873 8.9137 0.2208 10.8254 8.5036 0.1906 8.3313 23.7181 16.5573 7.4577 1.0775 104.3378 64.1175 1.3681 53.2464 7.8225 24.5958 28.5594 28.3878 10.1499 0.3188 0.1245 0.7692 5.7774 54.0103 58.4498 5.3120 41.8547 43.2109 6.0838 1.6616 5.3115 39.8438 3.9732 11.8398 4.4790 68.8433 15.3567 16.4350 1.7460 52.1595 144.0391 18.1805 5.3437 6.7444 7.3573 15.5444 185.6160 105.8465 26.2938 18.4846 2.3295 7.8724 54.4007 330.0279 569.0023 8.1872 9.8228 3.4231 1.6959 3.8009 3.1834 0.7755 0.4803 5.7930 11.9028 77.1587 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.01 0.08 -0.02 -0.06 0.08 0.20 0.22 -0.06 -0.10 -0.08 -0.02 -0.02 0.00 -0.07 -0.13 -0.11 0.01 0.05 0.06 -0.03 -0.02 0.05 -0.01 0.03 0.03 -0.01 0.03 0.03 0.00 0.03 0.00 -0.02 0.00 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