Gaussian 09 GINC-KIMIK2027 CBGUSER 000042266 EM64L-G09RevD.01 10-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 351.0961999999997 0 1 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9108.inp" -scrdir="/scratch/" chk=000042266.chk nprocshared=4 mem=7GB #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 000042266 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 35 35 16 16 16 16 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 23 23 23 15 19 10 18 23 24 38 24 8 10 12 13 9 25 26 11 14 11 15 16 17 27 28 29 18 30 19 20 31 21 32 19 22 33 22 34 35 24 36 37 1.7282 1.737 1.219 1.3655 1.4247 1.3569 0.981 1.2218 1.565 1.5336 1.496 1.5269 1.498 1.0962 1.0959 1.3883 1.3859 1.4559 1.3829 1.3928 1.3928 1.0979 1.0956 1.0971 1.3988 1.0855 1.3946 1.3947 1.0858 1.3949 1.0841 1.4048 1.3948 1.086 1.395 1.0862 1.0861 1.5036 1.0949 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 24 8 8 8 10 10 12 7 7 7 9 9 25 8 8 11 3 3 7 9 9 10 7 7 16 7 7 7 27 27 28 9 9 18 1 1 11 12 12 20 12 12 21 4 4 14 2 2 15 16 16 22 17 17 22 20 20 21 4 4 4 24 24 36 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 23 38 10 12 13 12 13 13 9 25 26 25 26 26 11 14 14 7 11 11 10 15 15 16 17 17 27 28 29 28 29 29 18 30 30 11 19 19 20 31 31 21 32 32 14 19 19 15 18 18 22 33 33 22 34 34 21 35 35 24 36 37 36 37 37 6 23 23 116.9145 111.9039 103.8789 110.9189 111.7928 110.3477 109.6958 110.055 104.4449 112.5999 111.585 109.6877 109.8767 108.5777 113.1031 127.164 119.7275 125.0483 125.1563 109.795 108.5667 122.9821 128.4511 119.8428 119.8486 120.3086 110.1536 113.0847 112.3688 105.8531 106.0254 108.9184 118.6284 120.098 121.2702 121.4221 121.2095 117.3681 119.8473 122.5132 117.6203 119.8405 123.2838 116.8561 118.066 121.199 120.7349 121.2471 118.1941 120.5588 120.0035 120.0326 119.9628 119.9989 120.0561 119.9439 120.0012 120.0006 119.998 109.7873 108.8345 110.8786 108.655 108.0018 110.651 123.9913 110.1974 125.8113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 23 23 18 18 18 38 38 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 10 10 13 13 8 8 8 10 10 10 12 12 12 7 7 25 25 26 26 8 8 14 14 8 8 11 11 3 3 7 7 9 9 10 10 7 7 17 17 7 7 16 16 9 9 30 30 1 1 11 11 12 12 31 31 12 12 32 32 4 4 14 14 16 16 33 33 17 17 34 34 4 4 36 36 37 37 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 18 18 23 23 23 24 24 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 24 14 19 24 36 37 6 23 9 25 26 9 25 26 9 25 26 3 11 3 11 3 11 16 17 16 17 16 17 27 28 29 27 28 29 27 28 29 11 14 11 14 11 14 10 15 10 15 18 30 18 30 9 15 9 15 1 19 1 19 20 31 20 31 21 32 21 32 4 19 4 19 2 18 2 18 22 33 22 33 22 34 22 34 2 15 2 15 21 35 21 35 20 35 20 35 5 6 5 6 5 6 59.9895 -120.0801 150.6799 -90.5112 31.4214 -0.0207 -179.9752 -4.4139 114.5364 -123.0657 -122.9618 -4.0115 118.3865 113.7941 -127.2556 -4.8576 -175.9641 4.267 -57.0241 123.207 64.3906 -115.3783 84.5549 -95.4648 -30.005 149.9752 -151.2062 28.774 -67.971 50.2415 174.0573 46.7066 164.9192 -71.2651 168.297 -73.4904 50.3254 3.3676 -177.4872 -117.5394 61.6058 123.1749 -57.68 -0.7191 179.2071 -179.9346 -0.0085 -179.2031 0.1309 -0.1085 179.2254 177.8574 -2.0635 -2.374 177.7051 179.9227 0.1059 -0.1667 -179.9835 179.992 -1.6415 0.0119 178.3784 -179.9888 1.6722 -0.0086 -178.3476 -179.9422 0.127 0.732 -179.1988 0.0735 -179.903 179.8908 -0.0857 -0.0147 179.6083 -178.4601 1.1629 0.0082 -179.6121 178.4518 -1.1684 0.0653 -179.9575 179.994 -0.0288 0.0143 179.8268 -179.6089 0.2035 -0.011 -179.8235 179.6096 -0.2028 178.6071 -1.3465 59.6877 -120.2659 -60.3849 119.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13224 LenP2D= 41023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.08D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00159 0.00448 0.00487 0.00746 0.01125 0.01493 0.01677 0.01704 0.01889 0.02076 0.02117 0.02127 0.02154 0.02156 0.02159 0.02163 0.02175 0.02176 0.02182 0.02205 0.02244 0.02250 0.02262 0.02358 0.02687 0.04007 0.04429 0.04711 0.05436 0.05566 0.05704 0.05737 0.06718 0.07738 0.08401 0.08988 0.09113 0.11139 0.12763 0.14272 0.14992 0.15837 0.15954 0.15989 0.16005 0.16010 0.16012 0.16084 0.16114 0.16202 0.18256 0.21859 0.22006 0.22515 0.22782 0.23567 0.23722 0.24162 0.24636 0.24906 0.24990 0.25016 0.25097 0.25322 0.26115 0.26242 0.28176 0.28623 0.29283 0.29855 0.31758 0.32002 0.32788 0.32967 0.33692 0.33951 0.34020 0.34091 0.34150 0.34225 0.34265 0.34343 0.35263 0.35269 0.35287 0.35430 0.35669 0.35812 0.37114 0.40487 0.42351 0.42821 0.42833 0.43155 0.45537 0.46020 0.46519 0.46608 0.46972 0.47169 0.47888 0.50392 0.50819 0.51370 0.53626 0.93912 0.94302 RFO step: Lambda=-1.48410242D-09. 1 2 0.00019336 0.00000002 0.00000023 0.00000023 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 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 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 D101 3.40279 3.40037 2.36929 2.63173 2.75221 2.65355 1.88034 2.34176 2.96152 2.97519 2.90730 2.93529 2.87121 2.08893 2.08966 2.67698 2.65483 2.81761 2.67915 2.68746 2.67522 2.08843 2.08797 2.08552 2.67770 2.06666 2.65996 2.66392 2.07537 2.67322 2.06756 2.70330 2.67389 2.07089 2.66737 2.07110 2.07044 2.87962 2.09431 2.09426 2.04837 1.91668 1.81897 1.96190 1.92288 1.92638 1.84417 1.97911 1.84488 1.93511 1.94509 1.92718 1.94951 1.86347 1.94701 2.21690 2.11914 2.16385 2.23544 1.88271 1.91549 2.08842 2.27917 2.07660 2.14516 2.06140 1.92525 1.93527 1.93208 1.88243 1.88254 1.90478 2.07428 2.09581 2.11309 2.10253 2.09137 2.08928 2.11555 2.08798 2.07954 2.10981 2.09952 2.07383 2.17102 2.01275 2.09942 2.12273 2.06467 2.09579 2.09584 2.09198 2.09533 2.10169 2.08759 2.09389 2.08200 2.10017 2.10099 1.88203 1.94602 1.94583 1.89793 1.89796 1.89305 2.16326 1.87489 2.24504 0.00352 -3.13944 -3.14096 -1.05866 1.06000 0.00048 -3.14099 -0.16321 1.92553 -2.28446 -2.24950 -0.16076 1.91244 1.80802 -2.38643 -0.31323 -3.04515 0.14509 -0.93497 2.25527 1.21105 -1.88189 0.99288 -2.15697 -1.02970 2.10364 -3.09485 0.03849 -0.91379 1.17038 -2.99606 1.04119 3.12536 -1.04108 -3.12989 -1.04572 1.07102 0.13218 -3.02651 -1.96176 1.16273 2.25057 -0.90812 -0.03978 3.11567 3.11781 -0.00992 -3.11651 0.02176 0.00645 -3.13846 3.12276 -0.03470 -0.07009 3.05564 -3.13854 0.00644 0.02023 -3.11797 -3.13915 0.01841 0.01030 -3.11532 3.13707 -0.01179 -0.01271 3.12162 3.14053 0.00036 0.00228 -3.13788 -0.00006 -3.13802 3.13816 0.00021 -0.00082 -3.13414 3.12489 -0.00843 0.00572 -3.14139 -3.12871 0.00736 0.00116 3.13924 3.14145 -0.00366 -0.00644 -3.13999 3.12686 -0.00669 0.00404 3.13759 -3.13202 0.00153 -3.13860 0.00312 1.03198 -2.10948 -1.02621 2.11552 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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-0.00030 -0.00022 -0.00007 -0.00014 -0.00003 -0.00010 -0.00004 -0.00011 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00000 0.00001 0.00001 -0.00007 -0.00002 -0.00008 -0.00002 -0.00008 -0.00003 -0.00005 0.00004 -0.00010 -0.00002 -0.00007 -0.00010 -0.00001 -0.00004 0.00023 0.00013 0.00015 0.00005 0.00004 0.00003 0.00015 0.00014 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00005 -0.00004 -0.00002 0.00007 0.00002 0.00010 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00010 -0.00010 -0.00008 -0.00008 -0.00011 -0.00011 3.40279 3.40035 2.36928 2.63175 2.75222 2.65354 1.88034 2.34176 2.96154 2.97519 2.90732 2.93527 2.87120 2.08893 2.08966 2.67698 2.65483 2.81762 2.67913 2.68748 2.67521 2.08843 2.08797 2.08552 2.67771 2.06666 2.65998 2.66390 2.07537 2.67323 2.06756 2.70328 2.67390 2.07089 2.66735 2.07110 2.07044 2.87962 2.09430 2.09425 2.04835 1.91668 1.81898 1.96189 1.92290 1.92631 1.84421 1.97912 1.84489 1.93510 1.94508 1.92719 1.94950 1.86348 1.94702 2.21690 2.11914 2.16385 2.23543 1.88272 1.91549 2.08843 2.27917 2.07659 2.14518 2.06139 1.92526 1.93528 1.93208 1.88243 1.88252 1.90478 2.07427 2.09581 2.11309 2.10253 2.09136 2.08928 2.11555 2.08796 2.07956 2.10981 2.09953 2.07382 2.17102 2.01274 2.09943 2.12272 2.06468 2.09578 2.09584 2.09199 2.09533 2.10169 2.08759 2.09389 2.08200 2.10017 2.10098 1.88200 1.94600 1.94583 1.89794 1.89796 1.89306 2.16327 1.87489 2.24503 0.00350 -3.13941 -3.14101 -1.05871 1.05996 0.00047 -3.14100 -0.16305 1.92569 -2.28429 -2.24926 -0.16052 1.91269 1.80823 -2.38621 -0.31301 -3.04542 0.14491 -0.93528 2.25504 1.21075 -1.88212 0.99280 -2.15712 -1.02973 2.10354 -3.09488 0.03838 -0.91377 1.17041 -2.99603 1.04124 3.12542 -1.04102 -3.12989 -1.04572 1.07103 0.13210 -3.02653 -1.96184 1.16271 2.25048 -0.90815 -0.03982 3.11571 3.11771 -0.00994 -3.11659 0.02166 0.00644 -3.13850 3.12298 -0.03456 -0.06995 3.05569 -3.13849 0.00648 0.02038 -3.11784 -3.13920 0.01836 0.01032 -3.11530 3.13710 -0.01174 -0.01275 3.12159 3.14060 0.00038 0.00238 -3.13783 -0.00009 -3.13805 3.13814 0.00019 -0.00080 -3.13413 3.12490 -0.00843 0.00575 -3.14137 -3.12870 0.00737 0.00111 3.13918 3.14144 -0.00367 -0.00647 -3.13999 3.12685 -0.00668 0.00404 3.13756 -3.13201 0.00151 -3.13871 0.00302 1.03190 -2.10956 -1.02632 2.11541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000825 0.000193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.225886e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 23 23 23 15 19 10 18 23 24 38 24 8 10 12 13 9 25 26 11 14 11 15 16 17 27 28 29 18 30 19 20 31 21 32 19 22 33 22 34 35 24 36 37 1.8007 1.7994 1.2538 1.3927 1.4564 1.4042 0.995 1.2392 1.5672 1.5744 1.5385 1.5533 1.5194 1.1054 1.1058 1.4166 1.4049 1.491 1.4177 1.4221 1.4157 1.1052 1.1049 1.1036 1.417 1.0936 1.4076 1.4097 1.0982 1.4146 1.0941 1.4305 1.415 1.0959 1.4115 1.096 1.0956 1.5238 1.1083 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 24 8 8 8 10 10 12 7 7 7 9 9 25 8 8 11 3 3 7 9 9 10 7 7 16 7 7 7 27 27 28 9 9 18 1 1 11 12 12 20 12 12 21 4 4 14 2 2 15 16 16 22 17 17 22 20 20 21 4 4 4 24 24 36 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 23 38 10 12 13 12 13 13 9 25 26 25 26 26 11 14 14 7 11 11 10 15 15 16 17 17 27 28 29 28 29 29 18 30 30 11 19 19 20 31 31 21 32 32 14 19 19 15 18 18 22 33 33 22 34 34 21 35 35 24 36 37 36 37 37 6 23 23 117.3628 109.8176 104.2196 112.4087 110.173 110.3734 105.6633 113.3945 105.704 110.8734 111.4452 110.4193 111.6989 106.769 111.5555 127.0193 121.4179 123.9797 128.081 107.8712 109.7495 119.6578 130.5868 118.9801 122.9088 118.1094 110.3087 110.8826 110.6998 107.8555 107.8617 109.1359 118.8473 120.0813 121.0711 120.4659 119.8266 119.7071 121.2122 119.6325 119.1491 120.8833 120.2939 118.8216 124.3901 115.3219 120.2879 121.6232 118.2967 120.0798 120.083 119.8614 120.0538 120.418 119.61 119.9712 119.2898 120.3309 120.3777 107.8322 111.4985 111.4876 108.7432 108.7452 108.4635 123.9457 107.4232 128.6311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 23 23 18 18 18 38 38 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 10 10 13 13 8 8 8 10 10 10 12 12 12 7 7 25 25 26 26 8 8 14 14 8 8 11 11 3 3 7 7 9 9 10 10 7 7 17 17 7 7 16 16 9 9 30 30 1 1 11 11 12 12 31 31 12 12 32 32 4 4 14 14 16 16 33 33 17 17 34 34 4 4 36 36 37 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 18 18 23 23 23 24 24 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 14 19 24 36 37 6 23 9 25 26 9 25 26 9 25 26 3 11 3 11 3 11 16 17 16 17 16 17 27 28 29 27 28 29 27 28 29 11 14 11 14 11 14 10 15 10 15 18 30 18 30 9 15 9 15 1 19 1 19 20 31 20 31 21 32 21 32 4 19 4 19 2 18 2 18 22 33 22 33 22 34 22 34 2 15 2 15 21 35 21 35 20 35 20 35 5 6 5 6 5 0.2017 -179.8765 -179.9637 -60.6567 60.7334 0.0273 -179.9655 -9.351 110.3245 -130.8898 -128.8866 -9.2111 109.5746 103.5922 -136.7323 -17.9466 -174.4744 8.313 -53.57 129.2175 69.3879 -107.8246 56.8876 -123.5855 -58.9974 120.5296 -177.3217 2.2053 -52.3563 67.0579 -171.6615 59.6557 179.0699 -59.6495 -179.3297 -59.9155 61.3651 7.5731 -173.4064 -112.4008 66.6197 128.948 -52.0315 -2.279 178.515 178.6374 -0.5686 -178.5631 1.2468 0.3694 -179.8207 178.9207 -1.9879 -4.016 175.0754 -179.8249 0.3693 1.1592 -178.6467 -179.8598 1.0548 0.5904 -178.495 179.7407 -0.6755 -0.7284 178.8554 179.9389 0.0208 0.1309 -179.7872 -0.0037 -179.7951 179.8034 0.012 -0.0469 -179.5728 179.0428 -0.483 0.3277 -179.9883 -179.2621 0.4219 0.0667 179.865 179.992 -0.2097 -0.3692 -179.9084 179.1557 -0.3834 0.2315 179.7704 -179.4514 0.0875 -179.8287 0.1789 59.128 -120.8644 -58.7975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.0961999999997 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191114 0.000000 2.965812 5.664605 0.000000 5.138191 2.955153 6.443450 0.000000 8.088944 5.581612 9.417322 3.585562 0.000000 7.080469 4.102895 8.908304 2.723538 2.277627 0.000000 4.714254 6.435401 2.446410 6.045060 8.768714 8.688538 0.000000 5.105329 6.005232 3.624377 4.951472 7.547149 7.593274 1.565007 0.000000 4.025627 4.516827 3.479416 3.630641 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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 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 0.74384 1.22400 0.97503 1.00858 1.10198 0.90045 1.80380 1.78290 1.80140 0.22643 0.22844 0.22727 0.94619 0.67654 0.90774 0.89544 0.52560 0.92151 0.74383 1.22401 0.97482 1.00925 1.09628 0.91125 1.79191 1.79453 1.80168 0.22770 0.22743 0.22742 0.79134 0.82551 0.90975 0.69699 0.73077 0.93060 1.13247 0.85915 0.97625 0.84536 1.26671 1.14664 0.98334 0.35871 0.22801 0.33019 1.13217 0.85953 0.93387 0.89273 1.07564 1.23722 1.17101 0.23534 0.33751 0.36921 1.13227 0.85948 0.94994 0.86648 1.04602 1.21583 1.22059 0.23545 0.43483 0.44107 1.13252 0.85915 0.98106 0.83894 1.26451 1.06312 1.05816 0.37618 0.29996 0.30818 1.17424 0.81372 0.72213 0.56064 0.88810 0.85900 0.88416 -0.01289 -0.00613 -0.00845 1.17421 0.81403 0.72120 0.69101 0.86112 0.90272 0.93686 0.12029 0.16493 0.25384 1.17435 0.81363 0.76052 0.37978 0.92350 0.92373 0.76071 -0.11680 -0.19658 0.16214 1.17453 0.81352 0.78964 0.31464 0.89973 0.90144 0.71110 0.13942 0.10648 0.18418 1.17419 0.81366 0.75097 0.38162 0.92243 0.92548 0.83216 0.00551 -0.27639 0.19742 1.17433 0.81382 0.75664 0.36229 0.88724 0.84287 0.88777 -0.13490 0.00326 -0.07332 1.17420 0.81421 0.72533 0.72727 0.93459 0.93131 0.86245 0.26662 0.22689 0.14792 1.17424 0.81393 0.74408 0.56535 0.91539 0.93992 0.81685 0.14003 0.23843 0.24983 1.17429 0.81377 0.73388 0.72070 0.93830 0.83388 0.84195 0.15251 -0.05700 0.23043 1.17432 0.81396 0.75197 0.53865 0.91620 0.83777 0.89077 0.16685 0.18949 0.09632 1.17431 0.81398 0.75056 0.53438 0.90054 0.84071 0.90652 0.07707 0.21978 0.18136 1.17436 0.81387 0.77269 0.23797 0.81386 0.93823 0.81387 0.02112 -0.34563 0.17022 1.17430 0.81383 0.73318 0.72378 0.86558 0.87727 0.87129 0.07375 0.11224 0.23896 1.17438 0.81407 0.75558 0.51784 0.89860 0.82540 0.90169 0.01037 0.18348 0.17723 1.17437 0.81407 0.75441 0.52125 0.91116 0.82975 0.88534 0.14472 0.18912 0.03505 1.17438 0.81412 0.75523 0.52082 0.91163 0.82430 0.89075 0.13100 0.13418 0.09072 1.17428 0.81415 0.75024 0.61230 0.86571 0.89137 0.88913 0.08341 0.12395 0.13443 1.17455 0.81397 0.81086 0.17971 0.91521 0.78205 0.77781 0.13593 0.12135 0.12649 0.51216 0.21792 0.51449 0.24074 0.51475 0.25137 0.51561 0.26769 0.51037 0.22743 0.51661 0.22299 0.52152 0.23709 0.52295 0.24323 0.52072 0.24718 0.52133 0.24899 0.52064 0.24580 0.51420 0.23540 0.51028 0.24224 0.47436 0.12974 0.8749 -6.5015 -1.8998 6.8296 -140.7027 -153.1604 -150.1380 -5.5315 -15.3840 5.1171 7.2977 -5.1601 -2.1376 -5.5315 -15.3840 5.1171 23.6512 -121.1303 5.0914 7.6954 -165.9584 -57.8782 -54.1710 -30.7064 9.4697 -26.3386 -9877.0246 -2465.8150 -925.1510 -667.9014 -688.2626 -184.4539 -16.1036 -64.0566 -8.0778 -2244.2187 -2099.8679 -577.1536 35.9625 31.6713 -64.1484 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 0 351.0961999999997 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246828 0.000000 3.160314 5.898272 0.000000 5.161147 2.897498 6.639026 0.000000 8.783653 6.275193 9.929825 3.625692 0.000000 7.565020 4.590209 9.388168 2.775189 2.334689 0.000000 4.860610 6.586157 2.501431 6.185928 8.859788 8.913226 0.000000 5.212710 6.124413 3.689040 5.095893 7.429064 7.712490 1.567171 0.000000 4.115421 4.614954 3.592589 3.737087 6.522688 6.456340 2.460393 1.519380 0.000000 3.327480 5.448154 1.253773 5.692421 8.825881 8.466786 1.574401 2.479298 2.378509 0.000000 2.800220 4.118548 2.470033 4.216425 7.461575 6.987256 2.478433 2.428336 1.416597 1.491014 0.000000 5.761321 7.696976 3.046362 7.330058 9.887145 10.028370 1.538475 2.580925 3.654186 2.555806 3.643379 0.000000 5.501527 7.296849 3.079493 6.923568 9.490093 9.592091 1.553288 2.558841 3.404130 2.492375 3.399842 2.584051 0.000000 4.651348 4.107735 4.873033 2.485258 5.126312 5.113322 3.831100 2.617736 1.404878 3.715868 2.460744 4.970349 4.646787 0.000000 1.800681 2.806283 3.188158 3.687391 7.235121 6.331703 3.874172 3.762763 2.450368 2.642668 1.417744 4.974419 4.664589 2.850671 0.000000 5.827220 7.615195 3.534406 7.276361 9.801186 9.896366 2.551377 3.107698 3.914310 3.088461 3.894243 1.422142 3.900394 5.080809 5.063612 0.000000 6.885234 9.014332 3.886034 8.659166 11.111249 11.351412 2.595692 3.722361 4.938524 3.678061 4.919441 1.415668 2.934385 6.253376 6.246938 2.433874 0.000000 4.118459 2.779330 5.265674 1.392652 4.786245 4.167735 4.844035 3.878463 2.429491 4.299996 2.827171 6.008432 5.630167 1.416978 2.458894 6.019019 7.338067 0.000000 2.783000 1.799401 4.572514 2.385381 6.002096 4.940497 4.860567 4.325171 2.816282 3.881259 2.443198 6.008705 5.637310 2.469589 1.407591 6.009992 7.333725 1.430525 0.000000 6.976857 8.846203 4.631682 8.535404 10.923007 11.082728 3.861186 4.432383 5.295304 4.405219 5.266688 2.467283 5.050406 6.397999 6.364449 1.409686 2.820013 7.324412 7.307607 0.000000 7.886955 10.081198 4.908247 9.745571 12.116096 12.404045 3.891596 4.884531 6.094694 4.839811 6.067903 2.461926 4.347915 7.367193 7.345580 2.812158 1.414609 8.446199 8.434772 2.438994 0.000000 7.935619 10.014608 5.230547 9.698353 12.036483 12.289002 4.393743 5.180153 6.250772 5.143407 6.220578 2.855921 5.237398 7.436655 7.404399 2.447242 2.452630 8.448114 8.431677 1.414964 1.411510 0.000000 6.496767 4.343261 7.584469 1.456405 2.361195 2.493089 6.683327 5.357747 4.268621 6.508162 5.114520 7.772426 7.380245 2.865087 4.891485 7.727113 9.048300 2.434146 3.720192 8.936531 10.104694 10.061795 0.000000 7.542461 4.896779 8.969181 2.408820 1.404200 1.239207 8.194368 6.881523 5.763504 7.943759 6.509239 9.281759 8.866234 4.367072 6.094035 9.184823 10.568027 3.713773 4.784696 10.362627 11.610545 11.524411 1.523830 0.000000 5.832658 6.612872 4.301392 5.399480 7.461550 7.902794 2.216408 1.105413 2.168500 3.162756 3.119683 2.584452 3.408689 2.996096 4.378705 2.686303 3.737978 4.284199 4.843985 3.861152 4.655466 4.712772 5.517817 7.016340 0.000000 5.995131 6.680911 4.488551 5.351550 7.305220 7.822326 2.223965 1.105803 2.184881 3.317548 3.238746 3.256731 2.572069 2.931092 4.495305 3.993284 4.114228 4.269968 4.905418 5.228498 5.322212 5.797545 5.402233 6.903201 1.774845 0.000000 5.225149 6.744265 3.382362 6.356883 8.921521 8.954535 2.196740 2.740961 3.199601 2.713570 3.220368 3.533503 1.105152 4.262212 4.315331 4.732410 4.031940 5.130403 5.153140 5.982595 5.446490 6.286906 6.833464 8.268510 3.775238 2.568114 0.000000 6.572684 8.189536 4.110084 7.507899 9.743595 10.091600 2.203868 2.869463 4.015965 3.481458 4.303072 2.853325 1.104904 5.148109 5.619858 4.213214 2.855941 6.282874 6.482133 5.216216 4.195231 5.214685 7.775800 9.265614 3.540276 2.550954 1.786333 0.000000 5.532351 7.732024 2.827533 7.713580 10.463115 10.417790 2.200571 3.521976 4.234131 2.718790 3.902729 2.861220 1.103609 5.533551 5.045715 4.193183 2.902680 6.383509 6.176921 5.205298 4.235032 5.229407 8.295187 9.765147 4.309285 3.663870 1.785357 1.799505 0.000000 5.744925 4.970972 5.761267 2.776151 4.549321 5.023812 4.332693 2.880307 2.170229 4.546583 3.448055 5.373926 5.073671 1.093628 3.944244 5.484218 6.579627 2.191666 3.467428 6.727950 7.650151 7.721396 2.560784 4.069040 3.050094 2.894873 4.714723 5.361998 6.066255 0.000000 5.213243 6.729263 3.497189 6.401263 8.990655 8.977961 2.738719 2.919639 3.346392 2.903964 3.324508 2.184740 4.262201 4.374300 4.347945 1.098241 3.432479 5.189541 5.176838 2.168301 3.910220 3.436642 6.903153 8.317965 2.444858 3.946195 4.896647 4.715854 4.669535 4.841916 0.000000 7.169063 9.331985 4.123171 8.974404 11.400586 11.665315 2.824845 4.012612 5.245349 3.957983 5.227533 2.182617 2.541815 6.558540 6.556238 3.434044 1.094107 7.653818 7.651490 3.913848 2.165748 3.433953 9.350433 10.872517 4.253645 4.172030 3.624047 2.273014 2.352907 6.868562 4.349347 0.000000 7.298837 9.010036 5.300714 8.728841 11.041584 11.163925 4.725234 5.113988 5.803198 5.088020 5.770364 3.455833 6.026335 6.771926 6.725171 2.174049 3.915804 7.598947 7.575842 1.095866 3.434512 2.180867 9.125816 10.483185 4.421563 5.971214 6.899940 6.236049 6.211366 7.090286 2.490286 5.009620 0.000000 8.797788 11.083021 5.729039 10.751128 13.070356 13.412208 4.769578 5.800464 7.063253 5.749582 7.034296 3.449150 4.955733 8.343242 8.318818 3.908100 2.175857 9.447226 9.434394 3.434634 1.095978 2.176963 11.084880 12.597983 5.619890 6.115451 6.057879 4.665520 4.719924 8.594577 5.006143 2.483593 4.344108 0.000000 8.873007 10.971851 6.214486 10.671288 12.934921 13.218547 5.489320 6.237630 7.299033 6.198946 7.265116 3.951552 6.302126 8.448922 8.408332 3.441529 3.446691 9.446898 9.426322 2.183642 2.181029 1.095632 11.011518 12.452612 5.701434 6.838981 7.363676 6.231096 6.246458 8.703854 4.341296 4.337111 2.517085 2.513085 0.000000 6.787229 4.904016 7.597121 2.128943 2.597166 3.181577 6.516750 5.106086 4.185119 6.476492 5.163288 7.432813 7.372100 2.841895 5.121956 7.245195 8.713542 2.757959 4.091317 8.360425 9.664357 9.513709 1.108260 2.153047 5.046284 5.213255 6.975296 7.699322 8.323126 2.339530 6.404005 9.111584 8.472197 10.658863 10.411117 0.000000 6.783466 4.900880 7.589862 2.128787 2.594509 3.183233 6.476609 5.121090 4.188160 6.467353 5.161869 7.655423 6.972445 2.845412 5.120249 7.795886 8.841911 2.758318 4.090247 9.048398 9.967333 10.066420 1.108232 2.153053 5.393873 4.948814 6.347539 7.273458 7.928893 2.348249 7.088772 9.029244 9.355342 10.891208 11.048644 1.798435 0.000000 9.518662 6.820576 10.830260 4.372078 0.995034 2.435260 9.833299 8.415057 7.474086 9.751136 8.360463 10.865497 10.456303 6.071900 8.043381 10.754896 12.099176 5.623839 6.755227 11.864659 13.099439 12.997966 3.246938 1.977186 8.446196 8.295038 9.862524 10.720978 11.418457 5.534824 9.921037 12.390663 11.949606 14.058889 13.886337 3.517800 3.516075 0.000000 0.3388455 0.0998383 0.0843325 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= 266 266 266 266 266 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13071 LenP2D= 40395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 264 264 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1913.39749243272 -1912.89803167870 0.499460754021 -1913.45656782320 -0.558536144496 -1913.77013800387 -0.313570180668 -1913.82958103121 -0.059443027341 -1913.84936083881 -0.019779807602 -1913.85237293315 -0.003012094343 -1913.85295590352 -0.000582970371 -1913.85306678541 -0.000110881889 -1913.85307623580 -0.000009450386 -1913.85336700841 -0.000290772613 -1913.85336432555 0.000002682863 -1913.85336810527 -0.000003779719 -1913.85336806352 0.000000041744 -1913.85336819841 -0.000000134883 -1913.85336820442 -0.000000006018 -1913.85336820480 -0.000000000377 -1913.85336820486 -0.000000000061 -1913.85336820484 0.000000000019 -1913.85336820 19 1.908366134699e+03 -9.050461804184e+03 2.956233589596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44201709e-01 -2.55786930e+00 -7.47451147e-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 17 17 8 8 8 8 6 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 1 1 1 1 -0.003973525 0.032523914 -0.003660686 0.023620241 0.020520290 0.005147808 -0.033000494 0.048422412 -0.013486012 0.019372789 0.019633571 0.020899035 0.001076626 -0.023479406 -0.022077573 0.017683006 0.022565660 0.021106555 0.005794261 -0.014447469 0.000078354 -0.000129648 0.003684313 -0.004350389 0.009364416 -0.012742280 0.003958852 0.011471692 -0.023455202 0.000827105 -0.013673613 -0.002593956 -0.005241824 0.005061655 0.001919553 -0.006663370 0.009043484 0.004757632 -0.017054634 -0.005486326 -0.007524444 -0.001343186 0.010240518 -0.012738512 0.005324750 -0.001412175 0.003221012 0.014382127 -0.011957304 -0.009565260 0.000307384 -0.012741321 -0.014352162 -0.005673826 0.000794738 -0.002402786 0.002862773 -0.000317840 0.004068568 0.009306864 -0.007731083 -0.005575607 -0.000368721 -0.012136792 -0.000648495 0.007755607 -0.001302389 -0.010414446 -0.006762328 -0.014508385 0.004137973 0.005726381 -0.004295652 -0.003900945 0.002581231 -0.001094772 -0.006302955 -0.003385253 0.005699303 0.000608178 -0.003969271 -0.002516838 -0.004955810 0.001639190 -0.003593209 0.002431580 0.001728200 0.004315991 -0.005491074 0.001968098 0.005926004 0.004248148 -0.002017680 0.003821920 -0.000302826 -0.006891811 -0.000461141 0.003620520 0.005578526 -0.005169587 -0.003838501 -0.001916666 -0.005743487 -0.000117947 0.003803996 -0.000090680 -0.010140497 -0.004440417 -0.002683828 -0.003253488 -0.007388336 0.010733446 0.001880744 0.001709147 0.048422412 0.011089688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1913.88705389361 -1913.88707495912 -0.000021065502 -1913.88707476400 0.000000195118 -1913.88707505579 -0.000000291789 -1913.88707506930 -0.000000013513 -1913.88707507834 -0.000000009045 -1913.88707507861 -0.000000000269 -1913.88707507854 0.000000000071 -1913.88707507857 -0.000000000024 -1913.88707508 9 1.906570016863e+03 -8.937145590128e+03 2.900609299204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715773 -100.714645 -18.837597 -18.835995 -18.796866 -18.759612 -10.069035 -10.013791 -10.006490 -9.996367 -9.994458 -9.990338 -9.952827 -9.941581 -9.940298 -9.938277 -9.924471 -9.921180 -9.908876 -9.908328 -9.907678 -9.907601 -9.906496 -9.900275 -9.194495 -9.193454 -7.021031 -7.019806 -7.006490 -7.005796 -7.005364 -7.004145 -1.046457 -1.018412 -0.967676 -0.957062 -0.848471 -0.806962 -0.787546 -0.781856 -0.757026 -0.733465 -0.701445 -0.696825 -0.677522 -0.664169 -0.639173 -0.623287 -0.592582 -0.564795 -0.555975 -0.545797 -0.534917 -0.511135 -0.498362 -0.487462 -0.479521 -0.466271 -0.456929 -0.436128 -0.432981 -0.426338 -0.417581 -0.410234 -0.408026 -0.404505 -0.400924 -0.395968 -0.384222 -0.379549 -0.372587 -0.367692 -0.362649 -0.355439 -0.352904 -0.338940 -0.335827 -0.329887 -0.325065 -0.321907 -0.315955 -0.304078 -0.301866 -0.297355 -0.292814 -0.285918 -0.283690 -0.263261 -0.260904 -0.237357 -0.228465 -0.226779 -0.224527 -0.202147 -0.102683 -0.078712 -0.068130 -0.053369 -0.042793 -0.038629 -0.015879 0.003686 0.010130 0.037647 0.059219 0.071878 0.080313 0.081688 0.084533 0.093831 0.098573 0.108898 0.120597 0.124940 0.127213 0.135089 0.139664 0.148087 0.149066 0.152196 0.153855 0.161417 0.164368 0.178284 0.180972 0.198489 0.203433 0.208163 0.215105 0.220323 0.224869 0.230163 0.231209 0.241056 0.248580 0.252245 0.258979 0.261865 0.268581 0.277481 0.287821 0.290359 0.296728 0.301443 0.309723 0.315581 0.319001 0.324424 0.335838 0.338602 0.341717 0.347540 0.355076 0.360850 0.365310 0.368219 0.369747 0.375523 0.377382 0.381682 0.393985 0.399343 0.404624 0.415039 0.417385 0.419713 0.426468 0.435232 0.441673 0.448276 0.455739 0.464102 0.474814 0.476054 0.484390 0.494547 0.501022 0.502538 0.511571 0.533633 0.538668 0.543832 0.551703 0.576271 0.578864 0.583471 0.593777 0.604827 0.608659 0.610129 0.621070 0.629939 0.632169 0.649084 0.654140 0.661439 0.672307 0.695520 0.711494 0.713993 0.720741 0.731790 0.747703 0.751750 0.754117 0.776383 0.781149 0.809489 0.813631 0.838750 0.846738 0.854452 0.876616 0.897041 0.901412 0.911071 0.917425 0.931685 0.944641 0.946785 0.972690 0.981091 1.000205 1.002500 1.018569 1.029721 1.044330 1.048936 1.065335 1.074199 1.085601 1.098246 1.121915 1.137321 1.149789 1.152645 1.163158 1.180181 1.191784 1.221337 1.244171 1.279434 1.318128 1.331526 1.370385 1.433053 1.492255 1.498673 1.550498 1.634471 1.756407 1.782040 5.855101 5.861933 5.888744 5.892812 5.916164 5.966995 8.792231 8.934666 22.244573 22.361139 22.364256 22.511277 22.536543 22.547225 22.556469 22.566269 22.586122 22.607457 22.637107 22.666177 22.684706 22.687557 22.723457 22.733998 22.779492 22.789006 41.420520 41.487127 41.526946 41.570283 217.695269 217.852153 137.016853 137.016796 29.116325 29.115342 29.116920 29.116265 15.956876 15.956008 15.956886 15.955138 15.954381 15.954779 15.952820 15.952694 15.951229 15.957216 15.955276 15.955131 15.955529 15.955389 15.954524 15.956134 15.954416 15.955847 21.398566 21.398465 20.478507 20.478566 20.497993 20.497449 20.499039 20.499152 2.499491 2.554249 2.864154 2.637323 1.851547 1.812098 2.641640 1.641727 1.856957 1.766977 1.769142 2.016213 1.590958 1.657795 1.669839 1.820245 1.692868 1.813014 1.592410 1.475158 1.640665 1.540869 1.513226 1.535494 1.155862 1.253651 1.754387 2.158392 1.821562 1.167043 1.781215 1.607324 1.537341 1.498638 1.336675 1.804419 1.332563 1.237586 1.370072 2.202931 1.585394 1.775539 1.853834 1.314366 1.481816 1.576909 1.617513 1.690396 1.366054 2.396277 1.597458 1.490643 1.991586 2.321400 1.826811 2.547711 2.484569 1.804282 1.163764 1.629068 1.650877 2.208509 1.935933 2.170664 1.756930 2.678818 1.459276 1.449962 1.954635 1.961731 2.939674 1.858341 1.374982 1.711504 1.226864 1.651222 1.414402 1.352279 1.490316 1.395047 2.361710 1.122912 1.267071 1.330488 1.388196 1.731945 1.674910 1.305786 1.599333 1.320047 1.709040 1.743448 1.535250 1.609658 1.307717 1.264359 1.592258 1.663575 1.317316 1.170171 1.509796 1.267011 1.735368 1.676089 1.337640 1.552589 1.493751 1.612909 1.504281 1.310866 1.659885 1.478058 1.768145 1.640924 2.000501 1.980475 2.036782 1.654819 1.673977 2.002366 1.700860 2.198571 1.863329 1.976331 2.212260 2.030449 2.128071 1.660418 1.989871 1.836405 1.703303 1.764249 1.834640 2.043235 2.001166 1.920388 2.009731 2.187595 2.215417 2.032111 3.216702 2.134821 1.811395 1.991745 2.209430 2.187808 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 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 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0.80744 0.23274 0.90869 0.79733 0.72383 0.13646 0.06822 0.17424 0.50943 0.21734 0.51047 0.24347 0.51108 0.25420 0.51062 0.26507 0.50844 0.23679 0.51439 0.21884 0.51681 0.25331 0.51873 0.23806 0.51615 0.25822 0.51627 0.25884 0.51585 0.25461 0.50554 0.23885 0.50552 0.23876 0.46983 0.13456 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 Cl Cl O O O O C 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 H H H H 0.052895 0.053599 -0.148075 -0.216491 -0.423985 -0.176472 0.056868 -0.656692 0.402640 0.018937 0.283115 0.477803 -0.797451 -0.582513 -0.308145 -0.384575 -0.415000 0.516110 -0.411896 -0.246863 -0.235097 -0.243825 -0.337327 0.162480 0.273230 0.246059 0.234728 0.224315 0.254762 0.266773 0.229881 0.243202 0.225639 0.224889 0.229539 0.255607 0.255720 0.395615 0.00000 4.70822789e-01 -3.08491238e+00 7.43583858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1967 -7.8411 0.1890 7.9341 -145.5736 -159.4142 -144.4988 -12.0964 -0.3823 3.0126 4.2552 -9.5854 5.3301 -12.0964 -0.3823 3.0126 -47.9234 -149.8517 66.0343 33.4895 -225.7009 35.9937 -38.6616 -53.8016 22.0106 -18.7034 -10582.8774 -3028.0283 -975.1869 -1060.7529 70.4664 -318.7458 230.0844 7.1719 201.9987 -2346.2671 -2000.8402 -679.4396 4.8235 46.1954 -91.5622 0 -1913.8870751 4.137E-9 5.204E-6 3.1636707,-7.1264756,3.9628048,-8.9933445,-0.2842205,2.2397816 C01 [X(C18H14Cl2O4)] 0.4708228 -3.0849124 0.0743584 @ 0.000000363 -0.000002188 -0.000010560 -0.000004620 -0.000003685 -0.000011017 0.000004722 -0.000007832 -0.000009671 0.000005570 0.000007245 -0.000001759 -0.000002821 0.000006569 0.000006194 -0.000000731 0.000003717 -0.000003298 0.000000849 -0.000001945 -0.000011659 0.000006202 -0.000004574 0.000000205 -0.000000739 -0.000003223 0.000001448 -0.000010859 0.000001765 0.000001975 0.000008494 0.000003927 -0.000000782 -0.000004557 -0.000004182 -0.000003487 0.000002225 -0.000006527 0.000005562 -0.000001879 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AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000042266 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.0961999999997 0 1 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11111.inp" -scrdir="/scratch/" chk=000042266-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042266 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 35 35 16 16 16 16 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 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 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| 0.000209 0.000060 0.086723 0.027889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2216.0792413330 284 656 284 94 94 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 38 38 38 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 0 351.0961999999997 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.246827 0.000000 3.160315 5.898271 0.000000 5.161147 2.897497 6.639025 0.000000 8.783653 6.275192 9.929825 3.625692 0.000000 7.565019 4.590208 9.388167 2.775189 2.334689 0.000000 4.860611 6.586157 2.501431 6.185928 8.859788 8.913226 0.000000 5.212711 6.124412 3.689040 5.095893 7.429064 7.712490 1.567171 0.000000 4.115421 4.614953 3.592589 3.737086 6.522687 6.456339 2.460393 1.519380 0.000000 3.327480 5.448153 1.253773 5.692420 8.825881 8.466786 1.574402 2.479298 2.378509 0.000000 2.800220 4.118547 2.470033 4.216425 7.461575 6.987255 2.478434 2.428337 1.416597 1.491014 0.000000 5.761321 7.696974 3.046362 7.330057 9.887145 10.028369 1.538475 2.580924 3.654185 2.555806 3.643378 0.000000 5.501527 7.296848 3.079493 6.923567 9.490093 9.592091 1.553288 2.558841 3.404131 2.492376 3.399842 2.584051 0.000000 4.651348 4.107735 4.873033 2.485258 5.126312 5.113322 3.831100 2.617736 1.404877 3.715868 2.460744 4.970348 4.646786 0.000000 1.800681 2.806283 3.188158 3.687391 7.235122 6.331703 3.874172 3.762763 2.450368 2.642667 1.417743 4.974419 4.664589 2.850672 0.000000 5.827221 7.615194 3.534407 7.276360 9.801187 9.896365 2.551377 3.107698 3.914311 3.088462 3.894243 1.422141 3.900395 5.080809 5.063612 0.000000 6.885234 9.014331 3.886034 8.659165 11.111248 11.351411 2.595692 3.722361 4.938524 3.678061 4.919441 1.415668 2.934385 6.253375 6.246938 2.433873 0.000000 4.118459 2.779329 5.265674 1.392652 4.786245 4.167735 4.844034 3.878463 2.429490 4.299995 2.827171 6.008431 5.630166 1.416979 2.458894 6.019019 7.338066 0.000000 2.783000 1.799400 4.572514 2.385381 6.002096 4.940497 4.860568 4.325171 2.816282 3.881259 2.443198 6.008705 5.637310 2.469589 1.407591 6.009992 7.333725 1.430525 0.000000 6.976858 8.846202 4.631683 8.535404 10.923007 11.082727 3.861186 4.432383 5.295304 4.405219 5.266688 2.467284 5.050406 6.397999 6.364449 1.409685 2.820013 7.324412 7.307607 0.000000 7.886955 10.081198 4.908247 9.745571 12.116096 12.404045 3.891596 4.884531 6.094694 4.839812 6.067903 2.461927 4.347916 7.367193 7.345580 2.812158 1.414610 8.446199 8.434772 2.438994 0.000000 7.935620 10.014608 5.230547 9.698353 12.036483 12.289002 4.393743 5.180154 6.250772 5.143407 6.220579 2.855922 5.237398 7.436654 7.404399 2.447242 2.452630 8.448113 8.431677 1.414964 1.411510 0.000000 6.496767 4.343260 7.584469 1.456405 2.361194 2.493088 6.683327 5.357748 4.268621 6.508162 5.114520 7.772426 7.380245 2.865088 4.891485 7.727113 9.048299 2.434146 3.720192 8.936531 10.104695 10.061796 0.000000 7.542461 4.896779 8.969181 2.408820 1.404199 1.239207 8.194369 6.881523 5.763505 7.943760 6.509239 9.281759 8.866235 4.367072 6.094036 9.184823 10.568027 3.713774 4.784697 10.362628 11.610545 11.524412 1.523830 0.000000 5.832658 6.612871 4.301392 5.399479 7.461550 7.902793 2.216408 1.105413 2.168501 3.162756 3.119683 2.584452 3.408689 2.996095 4.378704 2.686303 3.737978 4.284199 4.843985 3.861152 4.655467 4.712772 5.517817 7.016340 0.000000 5.995132 6.680911 4.488551 5.351550 7.305221 7.822326 2.223965 1.105802 2.184882 3.317549 3.238746 3.256731 2.572069 2.931092 4.495305 3.993283 4.114228 4.269968 4.905418 5.228498 5.322212 5.797545 5.402234 6.903202 1.774845 0.000000 5.225150 6.744264 3.382362 6.356882 8.921521 8.954535 2.196740 2.740961 3.199601 2.713571 3.220369 3.533503 1.105151 4.262212 4.315331 4.732410 4.031940 5.130403 5.153141 5.982595 5.446491 6.286906 6.833464 8.268510 3.775238 2.568114 0.000000 6.572685 8.189536 4.110084 7.507899 9.743595 10.091600 2.203868 2.869463 4.015966 3.481459 4.303072 2.853325 1.104905 5.148109 5.619858 4.213214 2.855941 6.282874 6.482134 5.216216 4.195231 5.214685 7.775800 9.265615 3.540276 2.550954 1.786333 0.000000 5.532351 7.732024 2.827532 7.713580 10.463115 10.417790 2.200571 3.521975 4.234131 2.718791 3.902730 2.861220 1.103609 5.533550 5.045714 4.193183 2.902679 6.383508 6.176922 5.205298 4.235032 5.229407 8.295187 9.765147 4.309285 3.663870 1.785357 1.799505 0.000000 5.744925 4.970972 5.761267 2.776151 4.549321 5.023812 4.332694 2.880307 2.170230 4.546584 3.448055 5.373926 5.073672 1.093629 3.944245 5.484218 6.579627 2.191666 3.467429 6.727950 7.650151 7.721396 2.560784 4.069040 3.050093 2.894873 4.714723 5.361999 6.066255 0.000000 5.213243 6.729263 3.497189 6.401263 8.990656 8.977961 2.738719 2.919640 3.346392 2.903963 3.324508 2.184739 4.262201 4.374300 4.347945 1.098241 3.432478 5.189541 5.176838 2.168300 3.910220 3.436642 6.903153 8.317966 2.444858 3.946195 4.896647 4.715854 4.669535 4.841917 0.000000 7.169064 9.331984 4.123170 8.974403 11.400585 11.665315 2.824844 4.012612 5.245349 3.957983 5.227533 2.182617 2.541815 6.558539 6.556238 3.434044 1.094107 7.653818 7.651490 3.913848 2.165748 3.433952 9.350433 10.872518 4.253645 4.172029 3.624047 2.273014 2.352907 6.868562 4.349347 0.000000 7.298837 9.010036 5.300714 8.728841 11.041584 11.163925 4.725234 5.113988 5.803198 5.088020 5.770364 3.455834 6.026336 6.771926 6.725172 2.174049 3.915804 7.598948 7.575842 1.095866 3.434512 2.180867 9.125817 10.483186 4.421564 5.971214 6.899940 6.236049 6.211366 7.090286 2.490286 5.009620 0.000000 8.797789 11.083020 5.729039 10.751128 13.070356 13.412208 4.769578 5.800465 7.063253 5.749583 7.034297 3.449151 4.955734 8.343242 8.318817 3.908100 2.175858 9.447226 9.434395 3.434634 1.095978 2.176963 11.084880 12.597983 5.619890 6.115451 6.057879 4.665521 4.719924 8.594578 5.006143 2.483594 4.344108 0.000000 8.873008 10.971851 6.214486 10.671288 12.934921 13.218546 5.489320 6.237629 7.299033 6.198946 7.265116 3.951552 6.302126 8.448921 8.408332 3.441529 3.446691 9.446898 9.426322 2.183642 2.181029 1.095632 11.011518 12.452612 5.701434 6.838980 7.363676 6.231096 6.246458 8.703853 4.341296 4.337111 2.517084 2.513084 0.000000 6.787229 4.904016 7.597121 2.128943 2.597166 3.181577 6.516750 5.106086 4.185119 6.476491 5.163288 7.432813 7.372099 2.841896 5.121956 7.245196 8.713541 2.757960 4.091317 8.360425 9.664357 9.513709 1.108260 2.153047 5.046283 5.213255 6.975296 7.699322 8.323126 2.339529 6.404005 9.111583 8.472198 10.658863 10.411117 0.000000 6.783466 4.900880 7.589862 2.128787 2.594509 3.183233 6.476609 5.121090 4.188160 6.467354 5.161869 7.655423 6.972445 2.845413 5.120250 7.795886 8.841911 2.758319 4.090248 9.048398 9.967334 10.066421 1.108232 2.153053 5.393873 4.948815 6.347540 7.273459 7.928893 2.348250 7.088773 9.029245 9.355343 10.891209 11.048644 1.798434 0.000000 9.518661 6.820576 10.830260 4.372078 0.995034 2.435260 9.833299 8.415057 7.474086 9.751136 8.360462 10.865497 10.456302 6.071900 8.043381 10.754896 12.099175 5.623840 6.755227 11.864659 13.099439 12.997965 3.246938 1.977186 8.446195 8.295038 9.862524 10.720978 11.418457 5.534823 9.921037 12.390662 11.949606 14.058889 13.886337 3.517800 3.516074 0.000000 C18H14Cl2O4 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 0 351.0961999999997 AuxInfo=1/0/N:13,22,20,21,16,17,14,8,23,9,12,18,24,11,19,15,10,7,2,1,5,6,3,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:38ClClO1OOO1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9s10;s7;s7;s9;s1s11;s12;s12;s4s14;s2s15s18;s16;s17;s20s21;s4;s5s6s23;s8;s8;s13;s13;s13;s14;s16;s17;s20;s21;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3388455 0.0998383 0.0843325 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= 16290 NPrTT= 82354 LenC2= 13071 LenP2D= 40395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.50D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 265 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1913.46332395398 -1912.83652166611 0.626802287872 -1913.44015277606 -0.603631109949 -1913.68927938079 -0.249126604738 -1913.85331109724 -0.164031716447 -1913.87604131387 -0.022730216631 -1913.88474951976 -0.008708205890 -1913.88669790083 -0.001948381066 -1913.88691981861 -0.000221917783 -1913.88694082636 -0.000021007751 -1913.88694303635 -0.000002209984 -1913.88708984593 -0.000146809589 -1913.88708983449 0.000000011440 -1913.88708971702 0.000000117470 -1913.88709049629 -0.000000779266 -1913.88709052108 -0.000000024786 -1913.88709052212 -0.000000001044 -1913.88709052225 -0.000000000126 -1913.88709052220 0.000000000052 -1913.88709052223 -0.000000000031 -1913.88709052 20 1.906569817075e+03 -8.937145218893e+03 2.900609069962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516656. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.75D+02 9.73D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.73D+02 3.64D+00. 114 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.07D+00 1.19D-01. 114 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.87D-03 3.96D-03. 98 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 7.47D-07 6.37D-05. 24 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 8.36D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.15D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.61D-14 Solved reduced A of dimension 581 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.936 -8.780 212.329 8.568 -7.295 155.549 571.960 -1.314 435.765 35.130 -26.172 286.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4207.700S 2017-05-15T02:54:07.000+02:00 -100.71578 -100.71465 -18.83760 -18.83600 -18.79686 -18.75961 -10.06903 -10.01380 -10.00649 -9.99637 -9.99446 -9.99035 -9.95283 -9.94158 -9.94030 -9.93828 -9.92447 -9.92119 -9.90887 -9.90833 -9.90768 -9.90760 -9.90650 -9.90028 -9.19450 -9.19346 -7.02104 -7.01981 -7.00650 -7.00580 -7.00537 -7.00415 -1.04646 -1.01841 -0.96768 -0.95706 -0.84847 -0.80696 -0.78755 -0.78185 -0.75703 -0.73346 -0.70144 -0.69683 -0.67752 -0.66417 -0.63918 -0.62329 -0.59258 -0.56479 -0.55598 -0.54580 -0.53492 -0.51113 -0.49836 -0.48746 -0.47952 -0.46627 -0.45693 -0.43613 -0.43298 -0.42634 -0.41758 -0.41024 -0.40803 -0.40451 -0.40092 -0.39597 -0.38423 -0.37955 -0.37259 -0.36769 -0.36265 -0.35544 -0.35290 -0.33894 -0.33583 -0.32989 -0.32506 -0.32191 -0.31595 -0.30408 -0.30187 -0.29736 -0.29282 -0.28591 -0.28369 -0.26326 -0.26090 -0.23735 -0.22847 -0.22678 -0.22453 -0.20214 -0.10268 -0.07871 -0.06813 -0.05338 -0.04280 -0.03863 -0.01588 0.00369 0.01013 0.03765 0.05921 0.07187 0.08031 0.08168 0.08453 0.09384 0.09856 0.10889 0.12060 0.12494 0.12720 0.13509 0.13966 0.14809 0.14907 0.15220 0.15386 0.16142 0.16435 0.17828 0.18098 0.19847 0.20343 0.20817 0.21512 0.22032 0.22487 0.23018 0.23122 0.24108 0.24859 0.25224 0.25898 0.26187 0.26859 0.27749 0.28788 0.29031 0.29673 0.30147 0.30971 0.31558 0.31900 0.32444 0.33583 0.33859 0.34168 0.34754 0.35509 0.36085 0.36528 0.36820 0.36973 0.37553 0.37737 0.38171 0.39395 0.39935 0.40460 0.41504 0.41742 0.41972 0.42647 0.43523 0.44170 0.44827 0.45574 0.46412 0.47481 0.47605 0.48439 0.49455 0.50102 0.50254 0.51156 0.53360 0.53867 0.54384 0.55171 0.57627 0.57887 0.58350 0.59380 0.60483 0.60866 0.61010 0.62107 0.62992 0.63216 0.64905 0.65413 0.66137 0.67230 0.69549 0.71149 0.71400 0.72074 0.73181 0.74770 0.75176 0.75410 0.77637 0.78113 0.80949 0.81364 0.83876 0.84675 0.85443 0.87663 0.89704 0.90140 0.91107 0.91740 0.93168 0.94462 0.94678 0.97269 0.98109 1.00020 1.00249 1.01855 1.02969 1.04435 1.04888 1.06535 1.07421 1.08560 1.09825 1.12192 1.13737 1.14979 1.15264 1.16315 1.18022 1.19179 1.22132 1.24415 1.27945 1.31814 1.33152 1.37037 1.43305 1.49226 1.49867 1.55050 1.63444 1.75638 1.78206 5.85513 5.86192 5.88876 5.89281 5.91616 5.96698 8.79223 8.93466 22.24457 22.36114 22.36426 22.51128 22.53655 22.54722 22.55647 22.56627 22.58612 22.60745 22.63710 22.66618 22.68470 22.68755 22.72345 22.73400 22.77949 22.78900 41.42052 41.48713 41.52694 41.57029 217.69526 217.85215 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 Cl Cl O O O O C 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 H H H H 0.052841 0.053628 -0.148085 -0.216518 -0.423989 -0.176482 0.056659 -0.656681 0.402635 0.019047 0.283149 0.477953 -0.797447 -0.582537 -0.308049 -0.384824 -0.414858 0.516064 -0.412008 -0.246845 -0.235091 -0.243829 -0.337213 0.162445 0.273274 0.246073 0.234719 0.224318 0.254773 0.266787 0.229939 0.243173 0.225637 0.224898 0.229551 0.255584 0.255694 0.395615 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C 0.052841 0.053628 -0.148085 -0.216518 -0.028373 -0.176482 0.056659 -0.137334 0.402635 0.019047 0.283149 0.477953 -0.083637 -0.315750 -0.308049 -0.154885 -0.171685 0.516064 -0.412008 -0.021208 -0.010193 -0.014278 0.174066 0.162445 0.00000 -3.40575636e-01 -3.06398039e+00 4.90038173e-01 3.34935996e+02 -8.78029547e+00 2.12329261e+02 8.56817299e+00 -7.29473106e+00 1.55548674e+02 -0.0005 0.0013 0.0015 1.9437 4.4505 6.1023 8.9690 22.3871 26.5203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5089 22.3852 26.4948 30.2950 50.6467 64.7206 76.4328 94.8354 129.2257 155.6063 156.1922 174.7262 192.0290 200.9630 231.1455 238.3597 249.0732 265.0113 281.5007 316.7681 325.2463 335.3008 346.9685 393.3185 402.6688 430.1150 448.7964 481.1648 511.5644 514.3818 542.3766 561.2722 595.3517 599.4186 616.4760 623.3781 627.0123 638.0366 676.0575 698.6857 703.9251 718.8732 767.8792 780.9746 809.3485 840.0543 846.6384 850.9906 880.0752 907.6886 921.0384 940.2320 959.8710 974.0932 976.0971 991.0437 995.2457 1004.2927 1024.3682 1033.7094 1064.1977 1068.6859 1077.7981 1111.1717 1134.4614 1144.0189 1173.3127 1177.4928 1197.9645 1200.3380 1208.7589 1246.7483 1256.4450 1275.8406 1287.1643 1323.6703 1367.9342 1378.4564 1383.5220 1386.0960 1400.6681 1430.8900 1434.5327 1452.9510 1460.5590 1479.7180 1483.8421 1486.4016 1561.8745 1590.9752 1591.2472 1613.4968 1638.5209 1710.7119 2974.0794 2983.1584 2996.0480 3035.1848 3046.3746 3076.1583 3094.4337 3106.8786 3126.7308 3139.2883 3155.1782 3157.0446 3167.3106 3529.4513 5.1020 12.5316 5.9540 5.0173 8.5060 9.0216 9.4345 6.6562 2.7648 7.3899 7.5438 4.4297 6.7296 21.4468 9.0745 3.7656 4.8167 6.3228 5.5405 1.0983 3.8220 7.4836 3.5074 10.1087 2.7988 5.6759 4.4031 3.8469 1.8990 4.6300 4.1105 5.1930 6.5108 6.3315 6.3843 6.0585 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