Gaussian 09 GINC-KIMIK2125 CBGUSER 000092697 EM64L-G09RevD.01 19-Jun-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 243.6235999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32319.inp" -scrdir="/scratch/" chk=000092697.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 000092697 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 6 8 10 7 8 11 9 10 11 12 13 19 14 15 20 18 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7702 1.2466 1.4942 1.3949 1.395 1.4943 1.395 1.395 1.4914 1.3948 1.3948 1.5393 1.5393 1.0947 1.5393 1.5394 1.0948 1.4591 1.5405 1.5405 1.0986 1.087 1.0866 1.0958 1.0955 1.0953 1.0951 1.0956 1.0959 1.0953 1.0956 1.0957 1.0957 1.0955 1.0953 1.0954 1.0954 1.0958 1.0957 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 8 7 7 8 9 9 10 3 3 3 12 12 13 4 4 4 14 14 15 3 3 4 5 5 5 16 16 17 3 3 5 4 4 5 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 10 10 8 11 11 10 11 11 12 13 19 13 19 19 14 15 20 15 20 20 4 18 18 16 17 21 17 21 21 5 22 22 5 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 8 8 121.2257 118.7722 120.0021 121.2327 118.772 119.9953 119.9971 120.0037 119.9992 112.3762 112.3824 111.0231 109.9352 105.2294 105.4359 112.3795 112.3759 111.0211 109.9415 105.4371 105.2272 119.9935 120.0056 120.0008 112.4747 112.4803 108.8852 109.8193 106.404 106.4089 120.0018 120.4566 119.5416 120.0081 120.1753 119.8165 110.778 110.5083 112.1178 107.8325 107.8621 107.5742 112.1226 110.5022 110.7869 107.5779 107.8678 107.8147 112.1203 110.4986 110.7877 107.5778 107.8606 107.8275 110.7772 110.5065 112.1143 107.8329 107.8682 107.5742 111.979 110.4998 110.7869 107.7063 107.8273 107.8829 110.7801 110.5055 111.9823 107.8801 107.8248 107.7091 120.026 121.165 118.8089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 10 10 10 6 6 10 10 6 6 8 8 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 15 15 15 20 20 20 4 4 4 14 14 14 20 20 20 3 3 4 4 5 5 5 17 17 17 21 21 21 5 5 5 16 16 16 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 13 19 12 13 19 4 18 4 18 5 22 5 22 14 15 20 14 15 20 3 18 3 18 5 23 5 23 16 17 21 16 17 21 3 22 3 22 4 23 4 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -117.6885 117.6798 -0.1367 62.3145 -62.3171 179.8664 -179.997 -0.0167 -0.0001 179.9802 -179.9984 0.0002 0.0047 -179.9967 -117.6973 117.6651 0.1174 62.3073 -62.3302 -179.8779 179.9954 0.0151 -0.0093 -179.9896 -179.9904 -0.0058 0.0143 179.9988 -117.6934 117.6756 -0.0136 62.3058 -62.3252 179.9856 179.9995 0.0009 0.0002 -179.9984 179.9911 0.0065 -0.0097 -179.9943 55.3595 174.8069 -65.1931 -178.6711 -59.2237 60.7763 -65.5815 53.8659 173.8659 65.2039 -174.7924 -55.3654 -60.762 59.2416 178.6687 -173.7184 -53.7147 65.7123 -65.2036 174.7968 55.3555 60.7647 -59.2349 -178.6762 173.722 53.7225 -65.7188 -55.3736 -174.8199 65.1837 178.6561 59.2099 -60.7865 65.5633 -53.8829 -173.8793 -90.0701 89.9996 89.9102 -90.0201 -65.3287 174.602 55.0914 60.7535 -59.3158 -178.8264 175.5324 55.4631 -64.0475 -55.0961 -174.6026 65.3185 178.825 59.3185 -60.7605 64.0492 -55.4573 -175.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 61871 LenC2= 11494 LenP2D= 36513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00230 0.00235 0.00246 0.00247 0.00259 0.00271 0.00845 0.00881 0.01306 0.01575 0.01635 0.01643 0.01892 0.02151 0.02156 0.02156 0.02160 0.02172 0.03756 0.03768 0.03902 0.04813 0.04815 0.04982 0.05371 0.05388 0.05398 0.05406 0.05433 0.05444 0.05486 0.05489 0.05515 0.05520 0.05524 0.05541 0.05696 0.05767 0.05791 0.06361 0.07941 0.15035 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16016 0.16026 0.16082 0.16216 0.16349 0.16871 0.16946 0.18339 0.18374 0.18517 0.22855 0.23625 0.24403 0.24998 0.25023 0.25057 0.25106 0.25701 0.26061 0.28433 0.28485 0.28514 0.28579 0.28594 0.29551 0.33013 0.33185 0.33848 0.34023 0.34146 0.34153 0.34157 0.34159 0.34159 0.34175 0.34178 0.34184 0.34188 0.34194 0.34198 0.34199 0.34203 0.34208 0.34213 0.34227 0.34249 0.34354 0.34642 0.35158 0.35213 0.35799 0.38635 0.42635 0.42785 0.46489 0.46544 0.46579 0.51108 0.87318 RFO step: Lambda=-1.49502270D-07. 1 2 3 0.00174739 0.00000159 0.00000000 0.00000107 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.67965 2.31239 2.89683 2.68966 2.67331 2.89706 2.69382 2.66830 2.89233 2.67193 2.67673 2.93146 2.93394 2.09346 2.93398 2.93154 2.09330 2.81727 2.93398 2.93343 2.09523 2.07289 2.07200 2.08744 2.08895 2.08927 2.08944 2.08910 2.08687 2.08952 2.08907 2.08685 2.08746 2.08907 2.08958 2.08993 2.08963 2.08775 2.08771 2.08946 2.08981 2.12659 2.10402 2.05242 2.12334 2.10401 2.05571 2.10358 2.11373 2.06587 1.95038 1.93528 1.89548 1.94312 1.86920 1.86655 1.93538 1.95170 1.89521 1.94254 1.86600 1.86910 2.13108 2.07592 2.07613 1.94639 1.94958 1.87705 1.93393 1.87644 1.87663 2.13219 2.07668 2.07431 2.12905 2.07143 2.08270 1.94200 1.92281 1.94307 1.88946 1.88430 1.88011 1.93960 1.92434 1.93734 1.88364 1.88702 1.89016 1.93910 1.92480 1.93695 1.88372 1.88725 1.89031 1.94242 1.92317 1.94369 1.88948 1.88367 1.87925 1.93886 1.92767 1.94210 1.88079 1.88174 1.89058 1.94232 1.92732 1.93955 1.89057 1.88189 1.88005 2.05669 1.93464 2.29186 -2.11857 1.98560 -0.06047 1.04185 -1.13716 3.09996 -3.11367 0.03965 0.00962 -3.12024 3.12093 -0.02039 -0.00261 3.13926 -1.97517 2.12871 0.07012 1.14913 -1.03018 -3.08877 3.11548 -0.03785 -0.00928 3.12058 -3.12306 0.01890 0.00189 -3.13934 -2.04274 2.06572 0.01048 1.09959 -1.07514 -3.13038 3.13796 -0.00391 -0.00435 3.13697 -3.13759 0.00363 0.00472 -3.13724 1.00420 3.09991 -1.09859 -3.10434 -1.00863 1.07605 -1.06958 1.02613 3.11081 1.09352 -3.10179 -1.00723 -1.08959 0.99828 3.09285 -3.12596 -1.03809 1.05648 -1.09355 3.10169 1.00689 1.09093 -0.99703 -3.09183 3.12654 1.03858 -1.05622 -1.00618 -3.10242 1.09653 3.10167 1.00544 -1.07880 1.06796 -1.02828 -3.11252 -1.58609 1.55403 1.56686 -1.57620 -1.10546 3.09172 0.99131 1.07801 -1.00799 -3.10841 3.12414 1.03814 -1.06227 -0.99004 -3.09036 1.10752 3.11148 1.01116 -1.07414 1.06545 -1.03486 -3.12016 -0.00007 -0.00006 0.00006 -0.00006 0.00001 0.00008 -0.00004 0.00000 0.00007 -0.00002 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 -0.00003 -0.00001 0.00014 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00002 0.00013 0.00014 0.00010 -0.00005 -0.00004 -0.00008 -0.00001 -0.00002 -0.00003 0.00007 0.00006 0.00006 0.00018 0.00017 0.00016 0.00079 0.00085 0.00088 0.00087 0.00093 0.00095 0.00070 0.00076 0.00079 -0.00027 -0.00016 -0.00021 -0.00011 -0.00017 -0.00019 -0.00017 -0.00015 -0.00018 -0.00016 -0.00005 -0.00008 -0.00006 0.00029 0.00031 0.00030 0.00032 0.00034 0.00032 0.00020 0.00022 0.00021 -0.00083 -0.00002 0.00026 -0.00011 0.00004 0.00030 -0.00007 0.00002 0.00027 -0.00003 -0.00004 -0.00017 -0.00014 0.00000 -0.00007 -0.00014 -0.00001 0.00056 -0.00008 -0.00014 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00005 -0.00010 0.00001 0.00009 0.00005 -0.00026 -0.00013 0.00012 0.00012 0.00011 -0.00036 0.00019 -0.00019 0.00019 0.00017 0.00000 0.00012 0.00000 -0.00012 -0.00014 -0.00001 -0.00016 0.00018 0.00008 0.00005 -0.00007 0.00005 0.00002 -0.00005 0.00005 0.00000 -0.00003 0.00007 0.00012 -0.00003 -0.00003 -0.00011 -0.00005 0.00009 -0.00005 -0.00001 0.00002 0.00000 -0.00011 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00019 -0.00005 0.00000 -0.00016 0.00001 0.00010 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 0.00008 0.00005 -0.00001 -0.00002 -0.00008 0.00036 0.00005 -0.00042 -0.00138 -0.00137 -0.00128 -0.00085 -0.00084 -0.00075 -0.00002 0.00028 -0.00053 -0.00023 -0.00034 -0.00019 0.00017 0.00032 0.00257 0.00244 0.00245 0.00177 0.00165 0.00165 -0.00021 -0.00050 0.00057 0.00027 0.00052 0.00039 -0.00024 -0.00038 0.00081 0.00069 0.00073 0.00068 0.00056 0.00061 0.00001 -0.00014 0.00013 -0.00001 0.00003 0.00016 -0.00010 0.00004 -0.00002 -0.00003 -0.00004 -0.00024 -0.00025 -0.00026 0.00004 0.00002 0.00001 -0.00019 -0.00017 -0.00014 -0.00014 -0.00013 -0.00010 -0.00042 -0.00040 -0.00037 0.00001 -0.00001 -0.00009 0.00013 0.00012 0.00003 0.00033 0.00032 0.00023 0.00092 0.00097 0.00102 0.00109 0.00115 0.00120 0.00079 0.00085 0.00090 0.00002 -0.00074 0.00031 -0.00045 0.00007 0.00005 0.00002 0.00008 0.00006 0.00004 0.00029 0.00027 0.00024 0.00011 0.00008 0.00010 0.00016 0.00014 0.00016 -0.00006 -0.00008 -0.00007 3.67883 2.31238 2.89709 2.68956 2.67335 2.89735 2.69374 2.66832 2.89260 2.67190 2.67670 2.93129 2.93381 2.09346 2.93392 2.93141 2.09329 2.81783 2.93390 2.93329 2.09522 2.07287 2.07198 2.08743 2.08896 2.08927 2.08944 2.08911 2.08685 2.08951 2.08909 2.08684 2.08745 2.08906 2.08955 2.08993 2.08963 2.08774 2.08770 2.08946 2.08980 2.12663 2.10402 2.05238 2.12335 2.10404 2.05566 2.10348 2.11374 2.06597 1.95043 1.93502 1.89535 1.94324 1.86932 1.86667 1.93503 1.95189 1.89502 1.94273 1.86616 1.86909 2.13120 2.07591 2.07601 1.94624 1.94957 1.87689 1.93411 1.87652 1.87667 2.13212 2.07673 2.07433 2.12900 2.07149 2.08270 1.94197 1.92288 1.94319 1.88943 1.88427 1.88000 1.93955 1.92443 1.93729 1.88363 1.88705 1.89016 1.93898 1.92495 1.93694 1.88372 1.88723 1.89030 1.94238 1.92321 1.94388 1.88943 1.88367 1.87909 1.93887 1.92777 1.94208 1.88074 1.88171 1.89056 1.94230 1.92740 1.93960 1.89056 1.88187 1.87998 2.05705 1.93469 2.29144 -2.11995 1.98423 -0.06175 1.04101 -1.13800 3.09921 -3.11369 0.03993 0.00909 -3.12048 3.12059 -0.02058 -0.00244 3.13957 -1.97260 2.13115 0.07257 1.15090 -1.02854 -3.08712 3.11527 -0.03835 -0.00871 3.12085 -3.12254 0.01929 0.00164 -3.13971 -2.04193 2.06641 0.01121 1.10027 -1.07458 -3.12978 3.13797 -0.00405 -0.00422 3.13696 -3.13756 0.00379 0.00463 -3.13720 1.00418 3.09988 -1.09863 -3.10457 -1.00888 1.07579 -1.06954 1.02615 3.11082 1.09334 -3.10197 -1.00737 -1.08973 0.99815 3.09275 -3.12637 -1.03849 1.05610 -1.09354 3.10168 1.00679 1.09106 -0.99691 -3.09179 3.12687 1.03890 -1.05598 -1.00527 -3.10145 1.09755 3.10277 1.00659 -1.07760 1.06875 -1.02743 -3.11162 -1.58607 1.55330 1.56717 -1.57665 -1.10540 3.09177 0.99133 1.07809 -1.00793 -3.10837 3.12443 1.03841 -1.06203 -0.98994 -3.09027 1.10762 3.11164 1.01130 -1.07398 1.06539 -1.03494 -3.12023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000019 0.008433 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.134232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 6 8 10 7 8 11 9 10 11 12 13 19 14 15 20 18 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.9472 1.2237 1.5329 1.4233 1.4147 1.5331 1.4255 1.412 1.5306 1.4139 1.4165 1.5513 1.5526 1.1078 1.5526 1.5513 1.1077 1.4908 1.5526 1.5523 1.1088 1.0969 1.0965 1.1046 1.1054 1.1056 1.1057 1.1055 1.1043 1.1057 1.1055 1.1043 1.1046 1.1055 1.1058 1.1059 1.1058 1.1048 1.1048 1.1057 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 8 7 7 8 9 9 10 3 3 3 12 12 13 4 4 4 14 14 15 3 3 4 5 5 5 16 16 17 3 3 5 4 4 5 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 8 10 10 8 11 11 10 11 11 12 13 19 13 19 19 14 15 20 15 20 20 4 18 18 16 17 21 17 21 21 5 22 22 5 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 2 8 8 121.8449 120.5516 117.5951 121.6586 120.5508 117.7835 120.5263 121.1078 118.3659 111.7485 110.8835 108.6031 111.3326 107.0971 106.9457 110.8893 111.8239 108.5877 111.2994 106.9136 107.0913 122.1017 118.9412 118.9537 111.5197 111.7026 107.547 110.8059 107.5123 107.5228 122.1654 118.9852 118.8494 121.9857 118.6844 119.3299 111.2684 110.1689 111.3296 108.2583 107.9622 107.7223 111.1311 110.2566 111.0013 107.9245 108.1185 108.2982 111.102 110.2832 110.979 107.9294 108.1312 108.3065 111.2923 110.1896 111.365 108.2591 107.9265 107.6732 111.0886 110.4474 111.2742 107.7611 107.8157 108.3223 111.2866 110.4275 111.1281 108.3218 107.8243 107.7191 117.8394 110.8467 131.3139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 10 10 10 6 6 10 10 6 6 8 8 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 15 15 15 20 20 20 4 4 4 14 14 14 20 20 20 3 3 4 4 5 5 5 17 17 17 21 21 21 5 5 5 16 16 16 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 13 19 12 13 19 4 18 4 18 5 22 5 22 14 15 20 14 15 20 3 18 3 18 5 23 5 23 16 17 21 16 17 21 3 22 3 22 4 23 4 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -121.3853 113.7666 -3.4645 59.6938 -65.1543 177.6146 -178.4004 2.2717 0.551 -178.7768 178.816 -1.1682 -0.1497 179.8661 -113.1687 121.9661 4.0175 65.8401 -59.025 -176.9737 178.5037 -2.1686 -0.5315 178.7962 -178.9383 1.0828 0.1081 -179.8708 -117.0403 118.357 0.6003 63.0017 -61.601 -179.3577 179.7917 -0.2241 -0.2492 179.7351 -179.7706 0.2082 0.2706 -179.7507 57.5365 177.6119 -62.9447 -177.8654 -57.7901 61.6533 -61.2823 58.793 178.2364 62.6543 -177.7198 -57.7099 -62.4286 57.1973 177.2072 -179.1042 -59.4782 60.5316 -62.6555 177.7136 57.6903 62.5055 -57.1254 -177.1487 179.1374 59.5065 -60.5167 -57.65 -177.7556 62.8263 177.7128 57.6073 -61.8109 61.1895 -58.916 -178.3342 -90.8763 89.0395 89.7744 -90.3098 -63.3383 177.1427 56.7977 61.7653 -57.7537 -178.0987 179.0002 59.4812 -60.8638 -56.7253 -177.0645 63.4565 178.2744 57.9352 -61.5438 61.0459 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626003 0.000000 3.633165 3.202438 0.000000 3.631742 3.202571 2.416060 0.000000 5.382428 4.971410 2.416037 2.416109 0.000000 3.766097 3.418472 1.494214 3.794595 3.774086 0.000000 3.763364 3.418895 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7.738782 8.437008 6.844153 6.358282 8.068759 7.053930 5.642106 7.406663 6.586134 7.247934 7.768317 6.132403 3.164844 2.565275 3.802305 1.791944 0.000000 7.111410 7.513815 5.142289 4.210426 2.847821 6.532081 4.964841 5.148400 2.206845 4.123255 2.920447 7.244834 6.762052 4.752747 5.310276 2.829454 1.105879 6.534974 7.248844 5.996654 3.095615 4.578707 2.433765 7.412393 8.274830 6.869610 6.321839 7.853352 6.594539 3.879725 5.655161 4.972555 5.850902 6.135785 4.580891 2.655276 3.160468 3.851295 1.786458 1.786009 0.000000 0.4085877 0.3017163 0.2119642 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 61871 LenC2= 11437 LenP2D= 36183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1157.21543857615 -1154.50770962998 2.707728946170 -1157.48205593025 -2.974346300273 -1157.65919442541 -0.177138495163 -1157.69742750791 -0.038233082500 -1157.74559569899 -0.048168191081 -1157.74757935595 -0.001983656956 -1157.74770835905 -0.000129003101 -1157.74772657207 -0.000018213017 -1157.74772953058 -0.000002958511 -1157.74800902555 -0.000279494969 -1157.74800947530 -0.000000449756 -1157.74800916361 0.000000311697 -1157.74800957585 -0.000000412239 -1157.74800959397 -0.000000018124 -1157.74800959471 -0.000000000738 -1157.74800959479 -0.000000000084 -1157.74800959481 -0.000000000019 -1157.74800959 18 1.153863431186e+03 -5.722585843390e+03 1.906831865109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18052854e+00 -3.87194395e-01 3.43878833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014165631 0.004682187 0.034077823 0.010712575 0.003422480 0.006015728 0.006232616 -0.015286472 0.000288291 -0.006601785 0.015786082 0.000350342 -0.009004954 -0.003767691 0.000398267 0.013281925 -0.017620232 0.000594947 0.000620086 0.021748861 0.000522626 -0.011197596 -0.004641179 0.020370966 -0.019779373 -0.004526977 0.000703296 -0.001642582 0.002413294 -0.000967014 0.001900728 -0.000419602 -0.000899382 -0.000387630 0.001430527 -0.004229718 0.000071347 0.001182355 0.003961336 0.000748698 -0.000857258 0.003836615 0.000644722 -0.001373053 -0.004127550 0.001258568 -0.001581243 -0.002835656 0.001326370 -0.001497583 0.002773756 0.000948000 0.000202716 -0.061255596 0.005862876 0.007560395 -0.000276792 0.009074388 -0.002707221 -0.000235216 0.001805392 -0.006742942 0.000025229 -0.000610529 -0.005465022 -0.000122800 -0.003397128 0.004380027 -0.000178868 -0.000067858 0.002898454 -0.005410226 0.005052547 -0.004062285 0.000460275 -0.005998521 -0.003122743 0.000489068 -0.006050880 -0.003161111 -0.000032472 0.004975131 -0.004129350 -0.000572393 0.000143811 0.002949154 0.005618226 -0.006671577 -0.000911441 -0.000010156 0.001625631 0.006261823 -0.000572663 0.001861944 -0.002354572 0.005670869 0.001626780 -0.002426527 -0.005423576 0.001701789 0.006276075 0.000410006 -0.006719100 -0.000923549 0.000439346 -0.000056647 0.006729286 0.000152149 -0.006311935 -0.002265236 0.000467806 0.002487821 -0.001331554 -0.005701883 0.002772520 -0.001258676 0.005650863 -0.006317194 -0.002245296 -0.000114691 -0.000086607 0.006755097 -0.000311176 0.061255596 0.008587320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1157.76792928785 -1157.76826869930 -0.000339411451 -1157.76826770797 0.000000991333 -1157.76848569964 -0.000217991665 -1157.76848418876 0.000001510880 -1157.76848631063 -0.000002121870 -1157.76848631814 -0.000000007514 -1157.76848639289 -0.000000074751 -1157.76848639555 -0.000000002657 -1157.76848639566 -0.000000000114 -1157.76848639567 -0.000000000005 -1157.76848640 11 1.152720362643e+03 -5.673192791676e+03 1.882857156225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687539 -18.817220 -10.055796 -9.936439 -9.928966 -9.928900 -9.921504 -9.917062 -9.916909 -9.916423 -9.908524 -9.908155 -9.890412 -9.890276 -9.888798 -9.888641 -9.886704 -9.886560 -9.166120 -6.990047 -6.980307 -6.978194 -1.020637 -0.805908 -0.753623 -0.746462 -0.737379 -0.708456 -0.683893 -0.663463 -0.620075 -0.618080 -0.618012 -0.595113 -0.580926 -0.543339 -0.524224 -0.499227 -0.491495 -0.456859 -0.450087 -0.422671 -0.415261 -0.406699 -0.400150 -0.393681 -0.392972 -0.384202 -0.378580 -0.374986 -0.368145 -0.367420 -0.364390 -0.345824 -0.342832 -0.341838 -0.340245 -0.323250 -0.319287 -0.306036 -0.304670 -0.304479 -0.300397 -0.293422 -0.289667 -0.286313 -0.281708 -0.268706 -0.265585 -0.255666 -0.223904 -0.222768 -0.096861 -0.063141 -0.047246 -0.020464 0.070777 0.074612 0.083277 0.088610 0.097218 0.101365 0.105288 0.111949 0.114427 0.121372 0.122670 0.123224 0.134361 0.140279 0.142797 0.146930 0.151951 0.157574 0.160622 0.169724 0.175031 0.181048 0.182520 0.183904 0.185339 0.189710 0.190165 0.191753 0.197501 0.209797 0.212865 0.218175 0.218612 0.221048 0.223981 0.239822 0.243159 0.249102 0.261840 0.267673 0.269704 0.279414 0.283224 0.287808 0.297359 0.312819 0.314928 0.320429 0.325699 0.328896 0.335226 0.342089 0.349783 0.353623 0.365192 0.368103 0.370812 0.375950 0.385439 0.396569 0.405639 0.410094 0.419957 0.431807 0.436591 0.441947 0.448221 0.451404 0.454914 0.467074 0.505246 0.508643 0.518305 0.522512 0.523765 0.536371 0.554433 0.571029 0.584515 0.591399 0.601474 0.619496 0.631210 0.638790 0.646362 0.673078 0.682731 0.712831 0.721180 0.725992 0.778390 0.790863 0.803019 0.810343 0.852099 0.867167 0.884053 0.912997 0.926903 0.938855 0.942255 0.958803 0.966201 0.970482 0.981416 1.029195 1.057126 1.066019 1.080355 1.085719 1.094909 1.101387 1.104201 1.108657 1.112758 1.117909 1.126744 1.131795 1.133913 1.139108 1.142567 1.163933 1.189405 1.206152 1.214778 1.219656 1.237182 1.246570 1.251443 1.271999 1.298866 1.353374 1.404560 1.428772 1.524604 1.678586 5.908269 5.919060 5.937250 8.769737 22.324373 22.502196 22.543144 22.555351 22.574185 22.605120 22.618095 22.620605 22.633331 22.648225 22.675206 22.681188 22.683911 22.740989 22.744068 22.832685 41.492483 217.656451 137.016936 29.115576 15.955128 15.952037 15.954051 15.954274 15.954341 15.958347 15.958275 15.958498 15.952567 15.952261 15.957050 15.957137 15.956966 15.956959 15.956921 15.956918 21.398563 20.481843 20.495300 20.497678 2.733821 1.498135 1.926311 1.399137 2.295681 1.406791 1.714806 1.575790 1.349138 1.350278 1.350562 1.647699 1.388585 1.357692 1.653491 1.378076 1.405314 1.249107 1.831845 1.296509 2.040352 1.100547 1.218055 1.190218 1.117540 1.189529 1.080663 1.366048 1.072539 1.062686 1.363590 0.986832 1.068310 1.048213 1.163858 1.229250 1.096477 1.188334 1.184885 1.226189 1.197821 1.278896 1.221537 1.448269 1.418207 2.327180 2.144306 2.430803 1.405494 1.387159 2.262174 2.070585 1.457598 2.315536 1.159671 1.606273 1.069796 1.082924 0.965297 1.081534 1.100398 1.041616 1.051394 1.215350 1.186049 1.081209 1.417711 0.908566 1.201003 0.959968 1.020168 1.061771 0.996252 1.258184 0.933608 1.007636 0.997534 1.058880 1.269386 1.112934 1.138418 1.182138 1.218696 1.384973 1.400194 1.323094 1.311558 1.363904 1.330590 1.284509 1.433121 1.578658 1.404018 1.602597 1.612475 1.344934 1.539320 1.697610 1.522532 1.245621 1.199247 1.780208 1.391978 1.429399 1.398958 1.003978 1.945348 1.773163 1.580077 2.159547 2.153614 1.855347 2.282718 2.361670 2.115513 2.413042 1.932355 2.292367 2.360278 2.256341 2.755672 2.293583 2.396680 2.622779 2.141622 2.041240 2.187696 2.016480 1.720641 2.496109 2.010931 2.132048 1.660554 1.844106 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H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74386 1.22398 0.97494 1.01082 1.08513 0.92980 1.79972 1.79920 1.78780 0.22812 0.22840 0.22920 0.87795 0.86812 0.72312 0.94036 0.96388 0.70631 1.13260 0.85901 0.98948 0.85695 1.20452 1.01312 1.13795 0.29961 0.33264 0.24577 1.17442 0.81379 0.75591 0.42219 0.92273 0.89876 0.75125 -0.15898 -0.28214 0.20384 1.17441 0.81378 0.75503 0.42935 0.91391 0.90824 0.75189 -0.26280 -0.18215 0.20703 1.17442 0.81384 0.75715 0.40691 0.91528 0.91972 0.73867 -0.17934 -0.35107 0.19894 1.17430 0.81406 0.71938 0.63254 0.89003 0.87269 0.86105 0.17643 0.07173 0.02549 1.17430 0.81405 0.71899 0.63547 0.91701 0.84585 0.86109 0.18655 0.06565 0.02537 1.17428 0.81374 0.74684 0.47874 0.84813 0.92743 0.85186 -0.12815 0.00993 0.24216 1.17431 0.81406 0.72039 0.62489 0.85376 0.91202 0.85513 0.07502 0.20692 0.03722 1.17433 0.81386 0.74508 0.61093 0.91747 0.93358 0.78034 0.20674 0.27691 0.25991 1.17430 0.81381 0.74415 0.60263 0.92688 0.92845 0.78151 0.22279 0.20173 0.25208 1.17427 0.81431 0.72608 0.69741 0.92158 0.89355 0.88551 0.21517 0.19793 0.17248 1.17427 0.81431 0.72608 0.69593 0.92165 0.90404 0.87463 0.21373 0.21638 0.15452 1.17427 0.81431 0.72615 0.69535 0.91552 0.91014 0.87445 0.21626 0.21402 0.15420 1.17427 0.81431 0.72607 0.69734 0.90690 0.90734 0.88610 0.20200 0.21052 0.17363 1.17427 0.81432 0.72627 0.69335 0.90299 0.91442 0.88086 0.20623 0.21429 0.16624 1.17427 0.81432 0.72623 0.69369 0.90614 0.91289 0.87972 0.21116 0.21079 0.16451 1.17485 0.81347 0.78595 0.71184 0.88988 0.68309 0.79864 0.13973 0.22730 0.06412 0.51919 0.24608 0.51931 0.24537 0.51837 0.26752 0.51629 0.23534 0.51644 0.23963 0.51038 0.25773 0.51061 0.26969 0.51193 0.27693 0.51169 0.27682 0.51076 0.27183 0.50979 0.25205 0.51166 0.27800 0.51079 0.27168 0.50972 0.25156 0.51038 0.25750 0.51058 0.26943 0.51193 0.27833 0.51149 0.27586 0.51079 0.27329 0.51074 0.26086 0.51067 0.26037 0.51078 0.27347 0.51160 0.27645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O 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 H H H H H H H H H H H H H -0.120687 -0.071656 0.498226 0.491318 0.605478 -0.237708 -0.244336 0.035035 -0.273723 -0.719142 -0.648342 -0.698286 -0.695528 -0.694666 -0.698488 -0.693236 -0.693716 -0.288871 0.234729 0.235315 0.214113 0.248369 0.243926 0.231897 0.219702 0.211147 0.211488 0.217412 0.238161 0.210344 0.217533 0.238721 0.232126 0.219989 0.209736 0.212651 0.215912 0.228403 0.228954 0.215748 0.211952 0.00000 -1.53020315e+00 -4.96551227e-01 -1.02999808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8894 -1.2621 -0.2618 4.0974 -123.2924 -108.1451 -122.8339 -4.9207 -0.6294 -0.2648 -5.2019 9.9453 -4.7434 -4.9207 -0.6294 -0.2648 -98.3372 -10.6691 -32.7143 -11.6029 -32.3787 -9.9489 -18.4176 -7.8828 -11.9139 0.5496 -3896.8655 -2825.3513 -878.8072 -70.0610 -118.9276 -15.5821 -42.4956 -115.8684 -37.4230 -1096.8261 -826.6054 -650.5618 -10.2400 -43.0998 -9.5992 0 -1157.7684864 8.735E-9 4.506E-5 -3.8675144,7.394124,-3.5266096,-3.658406,-0.4679713,-0.1968819 C01 [X(C16H23Cl1O1)] -1.5302031 -0.4965512 -0.1029998 @ -0.000038475 -0.000034424 -0.000055319 -0.000056291 -0.000051262 0.000020011 -0.000025978 0.000108517 -0.000028385 0.000041210 -0.000084553 -0.000027193 0.000115745 0.000056135 -0.000002194 0.000067559 -0.000118815 0.000003563 -0.000001366 0.000139570 -0.000000926 -0.000189589 -0.000117747 0.000041722 -0.000129115 -0.000010247 0.000017251 -0.000035637 -0.000030246 -0.000001134 -0.000024216 -0.000006050 0.000004441 -0.000010198 0.000036232 0.000034726 -0.000016363 0.000033294 -0.000042193 0.000017712 -0.000043238 -0.000020239 0.000015233 -0.000029308 0.000033145 0.000030475 -0.000007843 0.000018872 0.000032089 -0.000012916 -0.000033627 0.000222629 0.000141490 0.000039039 -0.000010493 0.000007173 0.000007035 -0.000005898 -0.000016323 -0.000005822 0.000010425 0.000012643 0.000004004 -0.000004612 0.000008962 0.000004526 0.000006914 -0.000007047 0.000005396 -0.000004057 -0.000004229 0.000002762 -0.000011555 -0.000007816 -0.000012415 0.000001334 -0.000002271 -0.000009310 0.000002595 -0.000003472 -0.000002101 -0.000007743 -0.000009011 0.000003257 -0.000001470 -0.000004336 -0.000009136 0.000010654 0.000002607 0.000003037 0.000000810 0.000001773 0.000012744 0.000002085 -0.000000485 -0.000001973 0.000001819 0.000003337 0.000006703 -0.000002362 -0.000002574 -0.000005915 0.000014296 0.000016548 -0.000005777 -0.000002758 0.000001395 -0.000002211 -0.000001383 0.000013289 -0.000007822 -0.000004633 0.000007033 0.000004265 -0.000003149 0.000004286 -0.000004987 -0.000001679 0.000012254 0.000006661 -0.000004566 -0.000002324 0.000005519 243.6235999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000092697 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30885.inp" -scrdir="/scratch/" chk=000092697-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 000092697 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000056 0.207972 0.026441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.638600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.8467764617 234 536 234 72 72 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741227 0.000000 3.630920 3.358952 0.000000 3.620562 3.368344 2.492856 0.000000 5.348119 5.198875 2.475903 2.473663 0.000000 3.802453 3.543013 1.532939 3.903302 3.875197 0.000000 3.777803 3.555171 3.901465 1.533055 3.874405 5.166174 0.000000 2.842580 2.475615 1.423309 1.425507 2.827419 2.584199 2.583864 0.000000 6.812118 6.708114 3.872950 3.876021 1.530556 5.114271 5.122403 4.357949 0.000000 4.829238 4.647767 1.414653 2.836556 1.413922 2.560425 4.369412 2.427433 2.557381 0.000000 4.820713 4.653648 2.840422 1.412001 1.416466 4.373108 2.558246 2.429463 2.566934 2.430758 0.000000 5.221408 4.317998 2.553150 4.879901 4.457456 1.551264 6.183139 3.677579 5.467722 3.127230 5.162355 0.000000 4.153551 4.759016 2.541101 4.804544 4.459341 1.552576 6.071319 3.609746 5.497764 3.158159 5.117597 2.563047 0.000000 4.109457 4.761307 4.800731 2.541300 4.465004 6.065918 1.552596 3.605226 5.517188 5.116204 3.162817 7.263744 6.662130 0.000000 5.202562 4.343461 4.883100 2.554417 4.454930 6.190026 1.551305 3.682979 5.473863 5.160094 3.121653 6.942738 7.271883 2.562591 0.000000 7.800780 7.245226 4.819111 4.470800 2.548828 6.087409 5.512261 5.133858 1.552595 3.621002 3.160102 6.196384 6.726556 6.065032 5.421837 0.000000 7.205449 7.587462 4.832143 4.468783 2.551353 6.093025 5.492486 5.143705 1.552303 3.633202 3.151555 6.690432 6.207580 5.447031 5.944157 2.555844 0.000000 1.947188 1.223666 2.510387 2.512426 4.318103 2.954007 2.952272 1.490835 5.848581 3.792728 3.793551 4.069636 3.991483 3.980183 4.076815 6.572253 6.593646 0.000000 3.179133 2.794004 2.158850 4.067023 4.634315 1.107810 5.081316 2.642984 5.995738 3.454087 4.849000 2.155022 2.154147 6.023925 6.144815 6.906324 6.930448 2.405613 0.000000 3.157635 2.802990 4.062481 2.158690 4.631883 5.079343 1.107727 2.640588 6.000446 4.843741 3.451236 6.131969 6.032615 2.153677 2.154920 6.442079 6.452249 2.401857 4.758390 0.000000 7.209207 7.113776 4.002173 4.617267 2.143638 4.983179 5.988074 4.806257 1.108751 2.588036 3.448916 5.146934 5.207057 6.437984 6.423068 2.162377 2.162263 6.268602 5.980834 6.775280 0.000000 5.624271 5.471987 2.169888 3.933455 2.167748 2.749266 5.466254 3.423625 2.744027 1.096926 3.422853 2.952914 3.043080 6.172381 6.221430 3.835879 3.851212 4.676014 3.810804 5.921594 2.306102 0.000000 5.606479 5.475802 3.936876 2.163835 2.174884 5.469522 2.741144 3.422915 2.767125 3.425270 1.096456 6.224312 6.173910 3.046535 2.936982 3.032518 3.010293 4.672515 5.925169 3.802338 3.823278 4.328478 0.000000 5.418939 3.943222 2.804225 4.750008 4.567194 2.206755 5.942038 3.640804 5.618266 3.423127 5.104563 1.104626 3.529947 7.191119 6.496454 6.098515 6.955740 3.946902 2.514163 5.856134 5.424773 3.448798 6.115954 0.000000 5.651047 4.829935 3.508318 5.854956 5.522618 2.193373 7.093842 4.565686 6.503963 4.157556 6.222017 1.105427 2.793647 8.152938 7.902711 7.263370 7.685260 4.705463 2.481592 6.931039 6.106929 3.885509 7.295710 1.790894 0.000000 5.981749 5.221979 2.848065 5.172720 4.189870 2.208261 6.596387 4.155732 4.929214 2.891205 5.152851 1.105595 2.842379 7.611224 7.292495 5.650184 6.188237 4.847919 3.091274 6.715640 4.428573 2.365957 6.163635 1.787678 1.785600 0.000000 5.025093 5.602389 2.827724 5.086735 4.180124 2.206978 6.475269 4.083207 4.953046 2.915637 5.093454 2.846016 1.105684 7.000128 7.608701 6.241369 5.626226 4.772062 3.089269 6.610461 4.492315 2.474630 6.097548 3.865519 3.179482 2.679279 0.000000 4.688849 5.235290 3.500660 5.795252 5.522713 2.195709 7.000967 4.514866 6.526011 4.178927 6.185712 2.790714 1.105504 7.625650 8.197696 7.718131 7.265264 4.644352 2.486326 6.848996 6.152883 3.949930 7.253473 3.802464 2.565022 3.165556 1.788033 0.000000 3.490157 4.724361 2.785786 4.617180 4.576515 2.204305 5.740253 3.520746 5.676541 3.476729 5.030798 3.527077 1.104322 6.114126 7.084941 7.000959 6.151961 3.801146 2.503893 5.673261 5.531279 3.587386 6.032403 4.381731 3.799317 3.864493 1.789276 1.791162 0.000000 4.982306 5.607024 5.084641 2.827519 4.187773 6.470964 2.206660 4.079831 4.977327 5.093314 2.921769 7.605010 6.996591 1.105727 2.845638 5.467351 4.700941 4.762635 6.603112 3.088692 5.967791 6.095984 2.482728 7.565226 8.559485 7.800799 7.168056 8.026377 6.485778 0.000000 4.641505 5.239003 5.791226 3.501046 5.527655 6.995556 2.196057 4.510718 6.545620 6.183987 4.182266 8.188059 7.627089 1.105491 2.789956 6.977510 6.434168 4.633185 6.840460 2.486389 7.498483 7.251783 3.951035 8.050235 9.046565 8.600307 8.031079 8.546724 7.044033 1.788112 0.000000 3.438224 4.716240 4.610077 2.785487 4.584006 5.729580 2.204035 3.512106 5.697205 5.029360 3.483943 7.072518 6.111674 1.104312 3.526556 6.494674 5.542099 3.782639 5.655511 2.502940 6.506717 6.031563 3.595640 7.149232 7.884234 7.451023 6.490326 7.038867 5.425910 1.789446 1.791237 0.000000 5.412750 3.976822 4.756893 2.807032 4.562895 5.954815 2.207100 3.650779 5.618718 5.103435 3.416130 6.499955 7.204495 3.529782 1.104637 5.427852 6.348803 3.962018 5.878374 2.513813 6.475351 6.114575 3.430443 5.906391 7.438635 6.884649 7.571447 8.066123 7.167941 3.865754 3.801406 4.381561 0.000000 5.627156 4.855895 5.857158 3.509532 5.520647 7.099753 2.193720 4.569986 6.511794 6.219633 4.152766 7.901072 8.161834 2.791949 1.105490 6.429927 6.863841 4.711143 6.942376 2.482656 7.487672 7.292937 3.870966 7.432427 8.817539 8.316916 8.564398 9.056942 7.898193 3.177465 2.562774 3.797752 1.790962 0.000000 5.961254 5.246707 5.177470 2.849238 4.188371 6.604005 2.208866 4.161656 4.938053 5.151677 2.885998 7.296629 7.616293 2.843670 1.105757 4.718056 5.302414 4.854843 6.728772 3.091640 5.962561 6.160448 2.349410 6.888223 8.322138 7.488135 7.801416 8.606989 7.457779 2.680677 3.166653 3.865694 1.787412 1.785221 0.000000 7.733215 7.150702 5.126499 4.209485 2.843158 6.523603 4.984583 5.134851 2.206651 4.109549 2.927258 6.770128 7.256707 5.472964 4.691077 1.105943 2.830759 6.509071 7.221609 5.982096 3.095474 4.563278 2.460165 6.578648 7.866132 6.367330 6.893344 8.287298 7.419493 4.809412 6.286689 6.050476 4.789332 5.623821 3.858047 0.000000 8.822050 8.340135 5.796336 5.537337 3.507064 6.994258 6.548502 6.196977 2.198376 4.512924 4.188023 7.024630 7.514324 6.989741 6.416991 1.105784 2.788593 7.650584 7.873170 7.508130 2.498653 4.542072 3.957263 6.977018 8.055066 6.362012 6.912323 8.482085 7.809398 6.295767 7.883581 7.407633 6.452324 7.384726 5.631114 1.786611 0.000000 7.844365 6.937545 4.652810 4.573454 2.794012 5.798290 5.668211 5.049136 2.208129 3.557038 3.459369 5.667709 6.608754 6.472512 5.487172 1.104789 3.525025 6.414038 6.598668 6.488128 2.519648 3.705737 3.543142 5.436223 6.718699 5.118128 6.176963 7.527357 7.028552 6.024965 7.371804 6.927471 5.269245 6.526434 4.907294 1.786429 1.792040 0.000000 6.795618 7.537174 4.674893 4.567774 2.796918 5.807786 5.632491 5.064477 2.208011 3.577809 3.443856 6.560721 5.670812 5.445768 6.345107 3.525202 1.104770 6.449646 6.640945 6.502806 2.520919 3.733334 3.508148 6.981701 7.480619 6.093153 5.063102 6.709698 5.498894 4.785675 6.465559 5.318790 6.807260 7.242243 5.839284 3.851483 3.802551 4.384418 0.000000 8.297998 8.639890 5.806253 5.536067 3.508562 6.997753 6.532706 6.204849 2.197795 4.521625 4.182106 7.463963 7.050071 6.460043 6.866869 2.789614 1.105693 7.668728 7.893209 7.517552 2.496965 4.553352 3.941555 7.738782 8.437008 6.844153 6.358282 8.068759 7.053930 5.642105 7.406663 6.586134 7.247933 7.768316 6.132403 3.164844 2.565276 3.802305 1.791944 0.000000 7.111410 7.513815 5.142288 4.210426 2.847821 6.532080 4.964841 5.148400 2.206845 4.123255 2.920447 7.244834 6.762051 4.752747 5.310276 2.829454 1.105878 6.534975 7.248844 5.996655 3.095615 4.578707 2.433766 7.412393 8.274829 6.869610 6.321838 7.853351 6.594539 3.879725 5.655161 4.972555 5.850902 6.135785 4.580892 2.655276 3.160468 3.851295 1.786458 1.786008 0.000000 C16H23ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:16,17,12,13,14,15,10,11,9,6,7,5,3,4,8,18,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41ClO1C3C3C3CCC3CC3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s3s4;s5;s3s5;s4s5;s6;s6;s7;s7;s9;s9;s1s2s8;s6;s7;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085877 0.3017163 0.2119642 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= 61871 LenC2= 11437 LenP2D= 36183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.64D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1157.29373266012 -1157.10913842110 0.184594239023 -1157.51870108656 -0.409562665456 -1157.60390986706 -0.085208780508 -1157.74466971529 -0.140759848223 -1157.76520527742 -0.020535562136 -1157.76784450392 -0.002639226496 -1157.76828810260 -0.000443598682 -1157.76831139872 -0.000023296118 -1157.76846667219 -0.000155273475 -1157.76846577442 0.000000897776 -1157.76846723440 -0.000001459983 -1157.76846731958 -0.000000085183 -1157.76846744086 -0.000000121272 -1157.76846744615 -0.000000005291 -1157.76846744671 -0.000000000568 -1157.76846744676 -0.000000000048 -1157.76846744673 0.000000000034 -1157.76846745 18 1.152720595045e+03 -5.673193436681e+03 1.882857597728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502012. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.25D+02 8.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.40D+02 4.66D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.02D+00 1.20D-01. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.11D-04 2.79D-03. 66 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.38D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.71D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 9.63D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.281 -0.050 198.568 1.662 -0.579 150.969 368.919 -7.214 334.535 -2.735 0.034 284.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2608.400S 2017-06-19T20:36:46.000+02:00 -100.68754 -18.81722 -10.05580 -9.93642 -9.92895 -9.92888 -9.92148 -9.91706 -9.91690 -9.91642 -9.90850 -9.90814 -9.89041 -9.89027 -9.88880 -9.88865 -9.88671 -9.88656 -9.16613 -6.99005 -6.98031 -6.97820 -1.02064 -0.80590 -0.75362 -0.74646 -0.73738 -0.70846 -0.68389 -0.66346 -0.62007 -0.61808 -0.61801 -0.59511 -0.58092 -0.54334 -0.52422 -0.49922 -0.49149 -0.45685 -0.45008 -0.42267 -0.41526 -0.40670 -0.40015 -0.39368 -0.39297 -0.38420 -0.37857 -0.37498 -0.36814 -0.36742 -0.36438 -0.34582 -0.34283 -0.34184 -0.34024 -0.32325 -0.31928 -0.30603 -0.30467 -0.30448 -0.30039 -0.29341 -0.28967 -0.28631 -0.28170 -0.26871 -0.26559 -0.25567 -0.22390 -0.22276 -0.09686 -0.06313 -0.04723 -0.02046 0.07079 0.07462 0.08327 0.08862 0.09723 0.10137 0.10529 0.11195 0.11443 0.12139 0.12268 0.12322 0.13438 0.14028 0.14281 0.14694 0.15197 0.15757 0.16061 0.16973 0.17506 0.18107 0.18252 0.18390 0.18534 0.18971 0.19017 0.19176 0.19751 0.20980 0.21286 0.21818 0.21861 0.22105 0.22398 0.23985 0.24314 0.24911 0.26186 0.26768 0.26971 0.27941 0.28323 0.28782 0.29737 0.31286 0.31501 0.32044 0.32569 0.32888 0.33528 0.34210 0.34978 0.35362 0.36531 0.36811 0.37086 0.37596 0.38547 0.39656 0.40565 0.41009 0.42009 0.43183 0.43659 0.44200 0.44821 0.45140 0.45495 0.46710 0.50525 0.50865 0.51830 0.52248 0.52373 0.53637 0.55445 0.57103 0.58446 0.59144 0.60147 0.61951 0.63121 0.63881 0.64638 0.67318 0.68272 0.71275 0.72118 0.72596 0.77841 0.79086 0.80297 0.81029 0.85210 0.86717 0.88404 0.91300 0.92691 0.93886 0.94226 0.95879 0.96620 0.97048 0.98142 1.02921 1.05716 1.06607 1.08037 1.08572 1.09490 1.10142 1.10423 1.10869 1.11276 1.11792 1.12674 1.13179 1.13391 1.13910 1.14253 1.16394 1.18941 1.20609 1.21478 1.21965 1.23718 1.24655 1.25142 1.27200 1.29893 1.35341 1.40455 1.42877 1.52465 1.67859 5.90829 5.91904 5.93725 8.76974 22.32439 22.50220 22.54315 22.55535 22.57419 22.60513 22.61810 22.62061 22.63333 22.64824 22.67521 22.68119 22.68392 22.74101 22.74409 22.83270 41.49248 217.65645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O 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 H H H H H H H H H H H H H -0.120669 -0.071656 0.498433 0.491676 0.605721 -0.237684 -0.244476 0.034851 -0.273940 -0.719223 -0.648421 -0.698414 -0.695483 -0.694675 -0.698589 -0.693208 -0.693625 -0.288940 0.234731 0.235347 0.214132 0.248310 0.243832 0.231939 0.219719 0.211193 0.211486 0.217399 0.238150 0.210335 0.217539 0.238715 0.232143 0.220019 0.209756 0.212639 0.215921 0.228401 0.228934 0.215742 0.211940 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 Cl O C C C C C C C C C C C C C C C C -0.120669 -0.071656 0.498433 0.491676 0.605721 -0.002953 -0.009129 0.034851 -0.059808 -0.470913 -0.404589 -0.035563 -0.028448 -0.028087 -0.036671 -0.036248 -0.037009 -0.288940 0.00000 1.56270505e+00 -3.93968014e-01 -3.54967199e-02 2.15280775e+02 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