Gaussian 09 GINC-KIMIK2131 CBGUSER 000074748 EM64L-G09RevD.01 6-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 278.6738609999999 0 1 AuxInfo=1/0/N:15,8,16,9,6,12,14,10,11,7,13,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.4,15.1/rA:32ClSS1P4OCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11897.inp" -scrdir="/scratch/" chk=000074748.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 000074748 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 35 32 32 31 16 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 0 0 1 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 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 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 13 4 7 4 5 6 9 8 17 18 10 12 19 20 21 15 22 23 11 24 13 16 14 25 14 26 27 28 29 30 31 32 1.726 2.1267 1.7819 1.9591 1.6312 1.8165 1.4165 1.514 1.0962 1.0943 1.3951 1.3949 1.0947 1.0938 1.0932 1.5139 1.0924 1.092 1.395 1.0871 1.395 1.4947 1.3948 1.0873 1.395 1.087 1.0936 1.0951 1.0951 1.095 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 5 4 4 4 4 8 8 17 2 2 10 6 6 6 19 19 20 5 5 5 15 15 22 7 7 11 10 10 13 7 7 14 1 1 11 12 12 13 9 9 9 27 27 28 11 11 11 30 30 31 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 3 5 6 5 6 6 9 8 17 18 17 18 18 10 12 12 19 20 21 20 21 21 15 22 23 22 23 23 11 24 24 13 16 16 14 25 25 11 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 97.6593 119.0275 109.0037 104.1981 110.9726 110.76 101.2284 122.0287 112.4243 108.5292 110.0444 109.3041 109.8661 106.4844 120.0195 119.9955 119.985 110.0813 111.4475 111.7251 108.0088 107.4997 107.9163 109.0018 110.1279 110.2998 108.9935 109.6756 108.723 120.0085 120.1792 119.8113 119.9929 118.3729 121.6341 120.0137 121.1069 118.8784 121.3195 118.682 119.9985 120.0013 119.0997 120.8989 110.9625 110.5557 110.6259 108.8161 108.845 106.9231 110.5614 110.5537 111.914 109.4925 107.118 107.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 2 3 6 2 2 2 3 3 3 5 5 5 4 4 4 4 4 4 17 17 17 18 18 18 2 2 12 12 2 2 10 10 5 5 5 22 22 22 23 23 23 7 7 24 24 10 10 16 16 10 10 10 13 13 13 7 7 25 25 1 1 11 11 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 7 7 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 3 5 6 10 12 9 9 9 8 17 18 8 17 18 8 17 18 15 22 23 19 20 21 19 20 21 19 20 21 11 24 11 24 14 25 14 25 27 28 29 27 28 29 27 28 29 13 16 13 16 1 14 1 14 30 31 32 30 31 32 13 26 13 26 12 26 12 26 56.0446 -72.5684 180.0 89.9911 -90.0033 -49.4419 177.5874 59.9997 173.1171 -65.8529 50.305 -57.7459 63.284 179.4419 59.9964 -178.9737 -62.8158 179.9998 -60.4742 59.5313 -176.2301 -56.4097 64.4088 63.1853 -176.9943 -56.1758 -53.3178 66.5027 -172.6789 -179.9889 0.3659 0.0055 -179.6397 179.9918 -0.3808 -0.0026 179.6248 179.7674 -59.3993 58.8505 59.5399 -179.6269 -61.377 -59.3811 61.4522 179.702 -0.0025 179.9446 179.6441 -0.4088 179.9621 -0.0034 0.0167 -179.9488 119.2259 -119.3571 -0.0982 -60.8279 60.5891 179.848 -0.0033 179.9357 -179.639 0.3 -179.9601 0.1021 0.0063 -179.9315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 9056 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.84D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00469 0.00524 0.00595 0.00652 0.00802 0.00836 0.01597 0.01890 0.01951 0.02147 0.02155 0.02156 0.02157 0.02158 0.02161 0.02178 0.03974 0.05041 0.05608 0.05632 0.05702 0.05775 0.05795 0.05802 0.07223 0.07285 0.07324 0.08249 0.09626 0.11274 0.11603 0.12195 0.12532 0.13462 0.15924 0.15988 0.15992 0.15999 0.16000 0.16000 0.16003 0.16012 0.16020 0.16034 0.16037 0.16283 0.17866 0.18784 0.21904 0.22052 0.22148 0.22478 0.23640 0.24664 0.24963 0.24997 0.25003 0.25347 0.25931 0.27519 0.29508 0.31117 0.31317 0.33347 0.34129 0.34203 0.34233 0.34242 0.34253 0.34271 0.34301 0.34372 0.34426 0.34459 0.34515 0.34593 0.34882 0.35139 0.35160 0.35293 0.36944 0.42162 0.42359 0.42805 0.44287 0.46332 0.46465 0.46485 0.49099 RFO step: Lambda=-6.81175423D-08. 1 2 3 0.00255188 0.00000287 0.00000000 0.00000183 0.00000009 0.00000009 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 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 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 3.45523 4.48334 3.46450 3.89152 3.32504 3.56557 2.81262 2.91040 2.08572 2.08896 2.67365 2.67212 2.08805 2.08647 2.08577 2.88580 2.09714 2.09429 2.67885 2.06942 2.67985 2.86094 2.66814 2.06526 2.65877 2.06625 2.09005 2.08418 2.08457 2.08895 2.08873 2.08344 1.74001 2.04889 1.85317 1.73698 1.93089 2.03516 1.83527 2.08631 1.95042 1.84448 1.87098 1.95117 1.95524 1.88590 2.08664 2.09363 2.10246 1.91356 1.94840 1.93644 1.89077 1.89077 1.88231 1.85182 1.90971 1.90548 1.94108 1.95284 1.90192 2.12017 2.08557 2.07744 2.03254 2.11422 2.13641 2.08106 2.10143 2.10068 2.07658 2.05687 2.14973 2.08036 2.10322 2.09961 1.92084 1.92785 1.93139 1.89850 1.89470 1.88972 1.94185 1.93874 1.93596 1.86126 1.89196 1.89148 0.59761 -1.57188 2.80987 1.78894 -1.38502 -0.78638 -3.02736 1.04434 2.98973 -1.16738 0.84112 -1.07191 1.05417 3.06267 1.07401 -3.08310 -1.07460 2.94257 -1.24492 0.83517 3.13890 -1.04894 1.05116 1.07550 -3.11234 -1.01224 -1.04428 1.05106 -3.13203 3.09723 -0.04712 -0.01183 3.12700 -3.10051 0.04671 0.00842 -3.12754 3.12644 -1.06014 1.03231 1.05128 -3.13531 -1.04285 -1.08024 1.01635 3.10881 0.00565 -3.14150 -3.13320 0.00284 -3.14105 0.00376 0.00617 -3.13219 2.11181 -2.10067 0.00422 -1.03568 1.03503 3.13992 0.00071 -3.13701 3.13668 -0.00105 3.13781 -0.00764 -0.00697 3.13076 0.00005 -0.00005 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-0.00007 -0.00080 -0.00111 -0.00086 0.00085 0.00097 0.00220 0.00179 0.00222 0.00135 0.00155 0.00145 0.00138 0.00159 0.00149 0.00083 0.00104 0.00094 -0.00091 -0.00107 -0.00082 0.00084 0.00087 0.00090 0.00071 0.00074 0.00077 0.00055 0.00058 0.00061 0.00000 0.00001 -0.00012 -0.00012 -0.00004 -0.00012 0.00008 0.00000 0.00004 0.00007 0.00001 0.00011 0.00014 0.00008 0.00011 0.00014 0.00008 0.00006 0.00007 0.00006 0.00007 -0.00004 0.00004 -0.00005 0.00003 0.00003 0.00013 0.00006 0.00004 0.00014 0.00007 0.00002 0.00001 0.00010 0.00009 0.00000 0.00001 -0.00008 -0.00008 -0.00003 -0.00042 0.00001 -0.00006 0.00008 -0.00004 -0.00006 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 0.00009 0.00003 0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00016 -0.00001 0.00012 -0.00002 -0.00006 -0.00006 0.00005 0.00000 0.00000 0.00003 0.00011 -0.00002 -0.00002 -0.00008 0.00002 0.00000 -0.00003 -0.00003 -0.00005 0.00002 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-0.00002 -0.00004 0.00008 -0.00001 -0.00015 -0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00027 0.00008 0.00072 -0.00007 -0.00024 -0.00012 -0.00031 -0.00001 0.00000 0.00005 -0.00015 0.00013 0.00003 -0.00007 -0.00011 0.00006 0.00005 0.00006 0.00000 0.00006 -0.00004 -0.00006 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00009 -0.00003 0.00012 -0.00001 0.00004 -0.00004 -0.00005 -0.00013 0.00018 -0.00011 0.00003 0.00008 -0.00001 -0.00001 0.00007 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00107 -0.00140 -0.00124 0.00154 0.00145 0.00263 0.00219 0.00269 0.00214 0.00233 0.00220 0.00211 0.00231 0.00218 0.00148 0.00167 0.00154 -0.00058 -0.00058 -0.00057 0.00096 0.00096 0.00097 0.00082 0.00081 0.00082 0.00079 0.00078 0.00079 -0.00007 -0.00007 0.00003 0.00002 0.00001 0.00002 -0.00009 -0.00008 0.00028 0.00027 0.00025 0.00027 0.00026 0.00024 0.00029 0.00029 0.00026 0.00006 0.00002 0.00006 0.00003 -0.00002 -0.00009 0.00002 -0.00005 0.00012 0.00017 0.00015 0.00008 0.00013 0.00011 0.00006 0.00006 0.00005 0.00005 -0.00004 -0.00004 0.00003 0.00003 3.45566 4.48283 3.46450 3.89171 3.32538 3.56570 2.81256 2.91020 2.08573 2.08898 2.67364 2.67210 2.08808 2.08646 2.08577 2.88587 2.09712 2.09425 2.67893 2.06941 2.67970 2.86089 2.66816 2.06526 2.65874 2.06622 2.09004 2.08419 2.08457 2.08893 2.08872 2.08345 1.74029 2.04897 1.85389 1.73690 1.93065 2.03504 1.83495 2.08630 1.95042 1.84452 1.87083 1.95131 1.95527 1.88583 2.08653 2.09369 2.10251 1.91363 1.94840 1.93650 1.89073 1.89070 1.88229 1.85187 1.90971 1.90548 1.94106 1.95280 1.90192 2.12014 2.08559 2.07745 2.03245 2.11419 2.13653 2.08105 2.10148 2.10065 2.07653 2.05675 2.14991 2.08025 2.10324 2.09969 1.92084 1.92784 1.93146 1.89850 1.89470 1.88967 1.94186 1.93876 1.93597 1.86129 1.89193 1.89146 0.59653 -1.57329 2.80864 1.79048 -1.38357 -0.78375 -3.02518 1.04703 2.99187 -1.16505 0.84332 -1.06980 1.05648 3.06485 1.07549 -3.08143 -1.07306 2.94199 -1.24549 0.83460 3.13987 -1.04798 1.05213 1.07632 -3.11153 -1.01142 -1.04349 1.05184 -3.13124 3.09716 -0.04719 -0.01180 3.12703 -3.10049 0.04674 0.00834 -3.12762 3.12672 -1.05987 1.03256 1.05155 -3.13505 -1.04262 -1.07995 1.01664 3.10907 0.00571 -3.14148 -3.13314 0.00286 -3.14107 0.00368 0.00619 -3.13224 2.11193 -2.10050 0.00437 -1.03560 1.03516 3.14003 0.00077 -3.13695 3.13673 -0.00100 3.13778 -0.00768 -0.00694 3.13079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.009694 0.002552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523196e-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 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 13 4 7 4 5 6 9 8 17 18 10 12 19 20 21 15 22 23 11 24 13 16 14 25 14 26 27 28 29 30 31 32 1.8284 2.3725 1.8333 2.0593 1.7595 1.8868 1.4884 1.5401 1.1037 1.1054 1.4148 1.414 1.1049 1.1041 1.1037 1.5271 1.1098 1.1083 1.4176 1.0951 1.4181 1.5139 1.4119 1.0929 1.407 1.0934 1.106 1.1029 1.1031 1.1054 1.1053 1.1025 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 3 3 5 4 4 4 4 8 8 17 2 2 10 6 6 6 19 19 20 5 5 5 15 15 22 7 7 11 10 10 13 7 7 14 1 1 11 12 12 13 9 9 9 27 27 28 11 11 11 30 30 31 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 3 5 6 5 6 6 9 8 17 18 17 18 18 10 12 12 19 20 21 20 21 21 15 22 23 22 23 23 11 24 24 13 16 16 14 25 25 11 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 99.6955 117.3929 106.1789 99.5214 110.6316 116.6061 105.153 119.5366 111.7507 105.6808 107.1992 111.7939 112.0271 108.0543 119.5555 119.956 120.4623 109.6391 111.6351 110.9499 108.3332 108.3329 107.8485 106.1015 109.4186 109.1758 111.2155 111.8893 108.9719 121.4767 119.4945 119.0285 116.4558 121.1361 122.4073 119.2357 120.4033 120.3602 118.9794 117.8501 123.1703 119.1957 120.5054 120.2985 110.0563 110.4576 110.6603 108.7761 108.5586 108.2731 111.26 111.0818 110.9223 106.6425 108.4013 108.3741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 2 3 6 2 2 2 3 3 3 5 5 5 4 4 4 4 4 4 17 17 17 18 18 18 2 2 12 12 2 2 10 10 5 5 5 22 22 22 23 23 23 7 7 24 24 10 10 16 16 10 10 10 13 13 13 7 7 25 25 1 1 11 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 4 7 7 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 3 5 6 10 12 9 9 9 8 17 18 8 17 18 8 17 18 15 22 23 19 20 21 19 20 21 19 20 21 11 24 11 24 14 25 14 25 27 28 29 27 28 29 27 28 29 13 16 13 16 1 14 1 14 30 31 32 30 31 32 13 26 13 26 12 26 12 34.2403 -90.0623 160.9939 102.4987 -79.3557 -45.0565 -173.4551 59.8363 171.299 -66.8857 48.1929 -61.4158 60.3995 175.4781 61.5361 -176.6487 -61.5701 168.5966 -71.3286 47.8516 179.8459 -60.0996 60.2269 61.6217 -178.3239 -57.9973 -59.8331 60.2214 -179.4521 177.4581 -2.6998 -0.678 179.1641 -177.646 2.6766 0.4826 -179.1948 179.1321 -60.7418 59.1471 60.2339 -179.64 -59.7511 -61.8933 58.2328 178.1217 0.3238 -179.9946 -179.519 0.1626 -179.9691 0.2157 0.3537 -179.4615 120.9977 -120.3594 0.2418 -59.34 59.3029 179.9041 0.0408 -179.7376 179.7184 -0.06 179.7834 -0.4376 -0.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.6738609999999 AuxInfo=1/0/N:15,8,16,9,6,12,14,10,11,7,13,1,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.4,15.1/rA:32ClSS1P4OCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297690 0.000000 6.720180 3.521970 0.000000 6.909917 2.126730 1.959071 0.000000 6.921692 3.072924 2.964138 1.631150 0.000000 8.698892 3.117309 3.108093 1.816471 2.667228 0.000000 4.515800 1.781943 3.696198 2.951017 3.499832 4.509403 0.000000 9.572676 4.521070 3.480854 2.773090 3.103551 1.514026 5.704226 0.000000 7.536374 3.435148 4.322758 2.667909 1.416472 3.156424 4.052858 3.646300 0.000000 4.016741 2.758443 4.558060 3.679277 3.603061 5.261402 1.395086 6.329310 3.871469 0.000000 2.725497 4.058725 5.304396 4.815720 4.642915 6.509324 2.416383 7.477162 4.998814 1.394993 0.000000 3.992670 2.757926 3.729580 3.678990 4.482250 5.260998 1.394856 6.392697 5.278544 2.415978 2.789874 0.000000 1.726023 4.572005 5.327540 5.293049 5.421998 7.050717 2.790062 8.014611 6.035370 2.416110 1.394990 2.416054 0.000000 2.690032 4.058220 4.611864 4.815389 5.353952 6.508873 2.416109 7.530792 6.153269 2.789788 2.416154 1.394834 1.394966 0.000000 7.839158 4.820281 5.292169 3.951897 2.386329 4.484877 5.090732 4.612693 1.513864 4.566832 5.416038 6.281101 6.547605 6.923168 0.000000 3.082762 5.233542 6.481991 5.874053 5.333701 7.499904 3.771387 8.362440 5.428444 2.482287 1.494679 4.284158 2.523344 3.798344 5.470095 0.000000 9.035508 3.285561 3.301396 2.401387 3.623214 1.096161 4.776814 2.142690 4.171793 5.745226 6.985477 5.331049 7.375384 6.648851 5.551602 8.107413 0.000000 9.034192 3.156193 4.062954 2.420689 2.899946 1.094320 4.708839 2.148457 2.867492 5.313618 6.646236 5.661415 7.351814 6.927336 4.234077 7.523758 1.754953 0.000000 10.611545 5.260106 4.497852 3.740700 4.063407 2.151474 6.607068 1.094715 4.358478 7.249010 8.452128 7.324759 9.024103 8.517077 5.282924 9.319215 2.498088 2.442892 0.000000 9.438061 4.806271 3.762976 2.959768 2.680126 2.167877 5.805240 1.093788 3.096800 6.199419 7.287558 6.606561 7.940569 7.636840 3.779684 8.008373 3.064621 2.546613 1.770635 0.000000 9.560812 4.935099 3.062535 3.032842 3.557027 2.170889 5.941499 1.093227 4.399799 6.664241 7.704374 6.413955 8.074159 7.488822 5.295330 8.668313 2.476935 3.067691 1.764452 1.768393 0.000000 8.539383 3.766458 4.677936 2.937434 2.065145 2.740778 4.764326 3.123900 1.092448 4.771091 5.983831 5.973105 6.984634 6.979999 2.135821 6.466332 3.762310 2.203669 3.615345 2.627096 4.057843 0.000000 7.071892 2.948967 4.706599 2.933010 2.066890 3.597169 3.503906 4.418634 1.091972 3.200896 4.407774 4.846791 5.535611 5.716113 2.144147 4.826279 4.467024 3.171870 5.099800 4.042594 5.178472 1.775299 0.000000 4.878272 2.896585 4.985631 3.746553 3.336265 5.121944 2.157071 6.153340 3.213523 1.087128 2.153075 3.402404 3.400047 3.876901 3.815692 2.671755 5.737435 4.980310 7.004095 5.913941 6.645693 4.111909 2.396600 0.000000 4.832984 2.912540 3.561826 3.760340 4.889896 5.137075 2.166754 6.283208 5.780330 3.408692 3.876982 1.087269 3.393686 2.143028 6.916525 5.371375 4.990661 5.638372 7.158000 6.666478 6.204080 6.332303 5.429700 4.311229 0.000000 2.841712 4.903120 5.057634 5.573479 6.239265 7.221396 3.395003 8.201037 7.136681 3.876711 3.407224 2.145213 2.164467 1.087020 7.916699 4.684699 7.252893 7.729518 9.184488 8.375870 8.042514 7.934658 6.751097 4.963825 2.448591 0.000000 8.500263 5.403204 6.296767 4.805061 3.342345 5.137061 5.763950 5.301559 2.161542 5.139913 5.996019 7.039917 7.231249 7.687304 1.093584 5.882604 6.186136 4.677233 5.818698 4.480239 6.099740 2.480102 2.489163 4.234812 7.702927 8.719223 0.000000 7.003173 4.960740 5.337213 4.216116 2.648484 5.122310 4.836259 5.330916 2.157573 4.095371 4.711316 5.952316 5.851379 6.391819 1.095071 4.604034 6.148297 4.996335 6.118979 4.529792 5.877394 3.052335 2.497152 3.410872 6.707411 7.380143 1.779776 0.000000 8.469433 5.476066 5.307053 4.213868 2.645283 4.561038 5.802426 4.324143 2.158459 5.399543 6.198001 6.887769 7.224204 7.530075 1.095077 6.290335 5.654622 4.444649 4.957023 3.338244 4.923051 2.487750 3.058718 4.763274 7.444694 8.463033 1.780102 1.759691 0.000000 3.014437 5.900276 7.398705 6.786157 6.345630 8.391419 4.407391 9.336438 6.377102 3.201401 2.140704 4.788631 2.844556 4.155220 6.448105 1.094966 8.938497 8.371452 10.274435 9.024408 9.656382 7.381052 5.677554 3.420157 5.853660 4.931185 6.768279 5.605075 7.312833 0.000000 3.011238 5.900750 6.585742 6.206417 5.535265 7.883470 4.407429 8.586730 5.751100 3.202133 2.140638 4.787735 2.842900 4.153616 5.589124 1.095007 8.543678 8.000048 9.584857 8.152041 8.809366 6.831765 5.328624 3.424943 5.854489 4.929517 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.6738609999999 AuxInfo=1/0/N:16,12,14,10,11,7,13,1,2;15,8,9,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1;7.1/rA:32ClS1S1POCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.449441 0.000000 6.716176 3.790127 0.000000 7.291815 2.372479 2.059302 0.000000 7.741240 3.324297 3.144864 1.759536 0.000000 9.012537 3.266448 3.358735 1.886817 2.896840 0.000000 4.617015 1.833332 3.783285 3.233388 4.023243 4.695473 0.000000 10.068773 4.718076 3.786707 2.843541 3.335648 1.540116 5.994690 0.000000 8.455347 3.556653 4.550947 2.809504 1.488375 3.397464 4.548140 3.924024 0.000000 4.104432 2.814566 4.682510 4.101090 4.343357 5.689286 1.414832 6.902541 4.661333 0.000000 2.804766 4.149332 5.394534 5.247761 5.455714 6.942025 2.470995 8.087822 5.890429 1.417588 0.000000 4.101160 2.819487 3.676073 3.814315 4.924487 5.215403 1.414026 6.447787 5.704878 2.455549 2.871952 0.000000 1.828428 4.621400 5.279735 5.582607 6.118572 7.261612 2.788847 8.390722 6.793845 2.410771 1.418115 2.431271 0.000000 2.779614 4.131165 4.515849 5.004097 5.916598 6.537956 2.437861 7.683369 6.740325 2.820936 2.484731 1.411919 1.406962 0.000000 8.824028 4.844769 5.489044 4.077293 2.409986 4.821914 5.493030 5.085405 1.527101 5.256593 6.287764 6.681577 7.327782 7.519028 0.000000 3.131893 5.359266 6.625704 6.400821 6.263929 8.113817 3.860201 9.194126 6.511286 2.553627 1.513944 4.385880 2.569886 3.876438 6.587470 0.000000 9.011746 3.360893 3.498906 2.429809 3.822733 1.103714 4.747692 2.202803 4.385026 5.926469 7.132504 5.029494 7.277791 6.380881 5.846523 8.422857 0.000000 9.357413 3.176080 4.268027 2.452659 3.072482 1.105429 4.847265 2.207022 3.056710 5.722596 7.071357 5.587112 7.556470 6.945156 4.531803 8.154031 1.787849 0.000000 11.045522 5.428832 4.792724 3.823266 4.329917 2.176412 6.853478 1.104950 4.692273 7.809873 9.040742 7.294860 9.340650 8.580125 5.855775 10.164559 2.551020 2.543991 0.000000 10.229769 5.025018 4.106912 3.055280 2.915714 2.201117 6.241442 1.104111 3.372615 6.955140 8.132463 6.851314 8.574689 8.027846 4.309147 9.099258 3.124362 2.576193 1.790936 0.000000 9.925233 5.138083 3.324231 3.045885 3.713045 2.192214 6.166116 1.103743 4.616397 7.128100 8.193000 6.407808 8.338332 7.551483 5.686631 9.349609 2.547538 3.121615 1.790634 1.784474 0.000000 9.429483 4.010235 4.979304 3.136456 2.131927 3.060431 5.299622 3.395715 1.109756 5.586209 6.875359 6.396660 7.721431 7.541533 2.188641 7.561619 4.098359 2.532707 3.968910 2.796538 4.267350 0.000000 7.957322 2.869533 4.803669 2.947203 2.127696 3.624946 3.912331 4.511090 1.108250 3.965772 5.275171 5.192647 6.252349 6.244772 2.195943 5.904740 4.445457 3.130370 5.229905 4.170841 5.230626 1.805398 0.000000 4.974975 2.930013 5.163828 4.216387 4.093008 5.695937 2.174076 6.876230 4.085347 1.095089 2.171486 3.442507 3.408859 3.915933 4.537088 2.752667 6.087288 5.554293 7.754065 6.796671 7.241971 5.037389 3.299545 0.000000 4.958521 2.954579 3.442800 3.724957 5.138144 4.844834 2.181298 6.061035 5.997767 3.446824 3.964814 1.092891 3.426365 2.178938 7.128658 5.478724 4.453837 5.322382 6.825755 6.622356 5.947587 6.537355 5.558761 4.344848 0.000000 2.892074 4.999977 4.913267 5.710023 6.752670 7.156639 3.434750 8.240308 7.679186 3.914204 3.466820 2.180919 2.174247 1.093414 8.487637 4.743791 6.881865 7.661719 9.110969 8.666189 7.992171 8.438846 7.236895 5.009217 2.519342 0.000000 9.523097 5.397557 6.508794 4.943954 3.387308 5.475859 6.157577 5.770679 2.171115 5.832937 6.885467 7.435672 8.029379 8.289269 1.106006 7.057368 6.492704 4.988867 6.408684 4.981561 6.493585 2.531657 2.551593 4.973739 7.906698 9.298733 0.000000 8.002386 4.856746 5.437092 4.268695 2.659998 5.379094 5.131796 5.764713 2.173883 4.665081 5.530242 6.308592 6.619388 6.973566 1.102903 5.681940 6.331390 5.195269 6.636149 5.065646 6.238936 3.103471 2.532891 3.941610 6.895258 7.956519 1.795798 0.000000 9.441375 5.594322 5.570750 4.386525 2.649723 5.010704 6.234944 4.938492 2.176601 6.083148 7.050781 7.309615 7.996978 8.130766 1.103107 7.368039 6.085423 4.858821 5.697368 4.011820 5.449300 2.536231 3.109832 5.463629 7.684878 9.037999 1.793519 1.787784 0.000000 3.031474 6.038550 7.530231 7.311554 7.280507 8.970319 4.511632 10.124870 7.472283 3.291166 2.174317 4.899661 2.896771 4.235729 7.586126 1.105425 9.202832 8.975910 11.066925 10.081896 10.291103 8.495465 6.783225 3.530435 5.974497 4.986773 7.986956 6.699671 8.408680 0.000000 3.034640 6.052515 6.724658 6.748872 6.500132 8.552568 4.506489 9.503756 6.881433 3.285474 2.171992 4.891569 2.893696 4.227903 6.803546 1.105306 8.907683 8.687920 10.524957 9.351049 9.568321 7.968641 6.426912 3.521758 5.963348 4.976097 7.348652 5.816069 7.461780 1.773000 0.000000 4.230514 5.264575 6.850711 6.329911 5.960833 7.963890 4.060000 9.026309 5.978355 2.647025 2.167870 4.887743 3.475098 4.652430 5.922174 1.102511 8.379876 7.879058 9.969423 8.837281 9.294143 7.026834 5.338030 2.382732 5.959461 5.612984 6.264278 5.013041 6.765495 1.790793 1.790389 0.000000 0.5812477 0.1727283 0.1547593 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= 213 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 8882 LenP2D= 26186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2099.93256416513 -2099.94973189090 -0.017167725770 -2100.30474514543 -0.355013254522 -2100.33771014678 -0.032965001356 -2100.38911709445 -0.051406947665 -2100.39161976703 -0.002502672580 -2100.39220068029 -0.000580913261 -2100.39225675900 -0.000056078714 -2100.39225921403 -0.000002455033 -2100.39243488838 -0.000175674343 -2100.39243511331 -0.000000224932 -2100.39243512705 -0.000000013739 -2100.39243555673 -0.000000429684 -2100.39243557500 -0.000000018268 -2100.39243557576 -0.000000000764 -2100.39243557597 -0.000000000208 -2100.39243557591 0.000000000065 -2100.39243557596 -0.000000000054 -2100.39243558 18 2.094883840365e+03 -8.273558753226e+03 2.424876339240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13366099e-01 -1.22330666e+00 -1.19376705e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 16 15 8 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 0.037886578 -0.006537164 0.018335763 0.003561954 0.004246304 -0.051170997 0.016959996 0.030926269 0.039255691 -0.029237511 0.034174152 0.002469226 0.012575422 -0.041191328 0.036514123 -0.015336246 0.008578248 -0.021561582 0.007229093 0.000219679 0.002591579 -0.006023569 -0.002273709 0.007706674 -0.005233424 -0.026014103 -0.011301354 -0.004697093 0.002235017 -0.003295069 0.001926132 -0.022534416 -0.001303387 -0.001024480 0.013310860 -0.000742235 -0.026568710 0.013191860 -0.011835328 0.003979234 0.009511766 0.002090437 0.002274395 -0.000444341 0.007951343 0.001171810 -0.007113193 -0.000045475 0.002005329 0.005388231 -0.002459743 0.000300356 -0.004481720 -0.006865327 -0.005895143 0.000225031 -0.003375954 -0.000294177 -0.006002085 0.004062186 0.002084639 0.003749485 0.005147785 -0.009883128 0.001477129 -0.006886746 0.005742812 0.001298583 -0.010156351 -0.001837110 -0.004273549 -0.001000693 -0.003709144 0.002946718 -0.000413707 0.003593575 0.002925148 0.002294522 -0.001757467 -0.005009523 -0.004872239 0.005767791 -0.001160678 0.001450982 -0.004657730 -0.000429840 0.003615816 0.007929510 -0.002373558 0.000608691 0.005388554 -0.002691186 0.005512044 -0.004222246 -0.001874090 -0.002320677 0.051170997 0.013348370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2100.43296495286 -2100.43297310634 -0.000008153481 -2100.43297205888 0.000001047458 -2100.43297335288 -0.000001293995 -2100.43297337599 -0.000000023106 -2100.43297338783 -0.000000011845 -2100.43297338835 -0.000000000521 -2100.43297338841 -0.000000000059 -2100.43297338842 -0.000000000005 -2100.43297339 9 2.093243608020e+03 -8.122884558618e+03 2.350846635570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705331 -88.099400 -88.057227 -76.460911 -18.792328 -9.970897 -9.962843 -9.949989 -9.939847 -9.937738 -9.924404 -9.923795 -9.923492 -9.909156 -9.901263 -9.898498 -9.184353 -7.699815 -7.657710 -7.009942 -6.996592 -6.996026 -6.433713 -5.722528 -5.719053 -5.709228 -5.684015 -5.670994 -5.669589 -4.650960 -4.650080 -4.647732 -0.937743 -0.817595 -0.772041 -0.740605 -0.719558 -0.704047 -0.696461 -0.663977 -0.639198 -0.624874 -0.592997 -0.568062 -0.560626 -0.527799 -0.508992 -0.457995 -0.443014 -0.440190 -0.436624 -0.423274 -0.411027 -0.403802 -0.386801 -0.381436 -0.380075 -0.368938 -0.360635 -0.352807 -0.348845 -0.345980 -0.336016 -0.333785 -0.327003 -0.324172 -0.320181 -0.309626 -0.294856 -0.278519 -0.270276 -0.249005 -0.238296 -0.230550 -0.217656 -0.205708 -0.203823 -0.103559 -0.050828 -0.047970 -0.032831 -0.018310 -0.011252 0.002808 0.044382 0.068041 0.076275 0.083787 0.093849 0.095961 0.101125 0.117871 0.123809 0.133677 0.141192 0.144664 0.149278 0.155125 0.159191 0.164244 0.166523 0.167708 0.171663 0.177392 0.185272 0.186916 0.204635 0.220802 0.237374 0.239891 0.246370 0.249920 0.255489 0.255744 0.262419 0.268623 0.279462 0.281632 0.289216 0.303942 0.316608 0.326871 0.339631 0.343692 0.350245 0.353525 0.364167 0.373344 0.379250 0.388514 0.391316 0.401008 0.402668 0.408055 0.420586 0.440388 0.452336 0.469174 0.482353 0.492354 0.498637 0.518296 0.522218 0.534140 0.546437 0.580021 0.606255 0.607888 0.622125 0.628620 0.634411 0.640225 0.685155 0.690250 0.698557 0.702052 0.732776 0.748912 0.778087 0.786218 0.810328 0.832687 0.851869 0.866070 0.887445 0.904597 0.918697 0.931363 0.942971 0.947912 0.954896 0.975400 1.007418 1.028136 1.053592 1.062268 1.064643 1.071616 1.076106 1.078488 1.098343 1.114575 1.123428 1.136958 1.147275 1.190051 1.233123 1.265187 1.275815 1.305188 1.431536 1.560379 4.653894 4.695719 4.749749 5.131052 5.138311 5.165657 5.182541 5.228768 5.238445 5.876126 5.911574 5.927281 6.295965 7.299741 7.434985 8.821127 22.270687 22.476568 22.508337 22.514616 22.564348 22.610785 22.615012 22.618693 22.643693 22.674941 22.772278 41.453591 166.670533 191.488463 191.678909 217.723642 137.016878 121.096148 121.096338 106.132031 29.118549 15.955711 15.960320 15.956214 15.956514 15.955722 15.954567 15.954251 15.955158 15.957537 15.955938 15.956647 21.398105 18.393542 18.393075 20.479294 20.497276 20.497524 15.604332 17.454475 17.460340 17.473413 17.448684 17.468922 17.470784 14.669767 14.669360 14.673836 2.559970 1.812547 2.257431 1.649556 1.717620 1.861686 1.615179 1.989400 1.781605 2.017776 1.589514 1.595658 1.452392 1.729804 1.879071 1.442235 1.480777 1.293571 1.065860 1.259027 1.284121 1.274362 0.958834 1.348890 1.510872 1.843825 1.275618 1.212881 1.184020 1.226370 1.218760 1.196604 1.420281 1.370356 1.621426 1.837383 1.805689 2.081081 2.374925 2.072142 1.311219 1.711098 1.793264 1.830488 1.775369 2.576016 1.449640 1.838870 2.375758 2.507951 2.279570 2.077003 1.893576 1.280636 1.715774 1.604224 1.199615 1.409701 1.143723 1.273285 1.268264 1.166688 1.195641 1.158645 1.227921 1.087529 1.169951 1.164115 1.088920 1.115870 0.932581 1.063269 1.189658 1.269002 1.295997 1.282738 1.197734 1.459451 1.257282 1.269841 1.303595 1.394469 1.412055 1.321670 1.335728 1.408198 1.557785 1.542874 1.815622 1.695771 1.894884 1.761861 1.570576 1.580888 1.710457 1.928623 2.087985 2.136835 2.080407 2.421462 1.965706 2.660318 1.902679 1.736925 2.376161 2.123302 2.363957 2.179063 1.962880 2.398288 2.428373 2.750089 2.503371 2.532814 3.222612 2.616118 2.326236 2.474739 3.022237 2.647589 2.543876 3.091154 2.718489 2.846111 2.644856 2.576041 2.606252 2.675100 2.798789 2.888180 2.859568 3.002127 3.060448 3.012223 2.936517 2.987558 2.900716 3.022761 2.915449 2.974389 3.019195 2.915174 2.591771 2.694864 2.566354 2.735232 2.825779 2.762098 2.749815 2.836548 2.777320 2.912247 2.847137 2.856287 2.699815 2.670783 2.883998 2.695779 2.992169 4.946728 11.922140 11.526924 11.470184 13.864590 13.833498 13.839146 13.828675 13.856414 13.667131 16.518850 16.578964 16.514982 25.428201 29.528542 29.741743 34.865058 57.407499 57.404747 57.409424 57.408959 57.408444 57.381007 57.384843 57.394368 57.392508 57.391855 57.383429 105.851121 431.472983 494.981222 495.237352 561.938404 2.093243608020D+03 PT2311.300S Tue Jun 6 13:25:32 2017 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 Cl S S P O 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 0.011815 0.089990 -0.179507 0.356327 -0.431620 -0.658281 -0.226596 -0.624880 -0.205254 -0.369795 0.608176 -0.201563 -0.370819 -0.180670 -0.671471 -0.806959 0.296733 0.252101 0.228617 0.236328 0.256881 0.209567 0.213588 0.243330 0.268326 0.259803 0.208510 0.234568 0.233455 0.245034 0.248877 0.225388 0.00000 -9.97090 -9.96284 -9.94999 -9.93985 -9.93774 -9.92440 -9.92380 -9.92349 -9.90916 -9.90126 -9.89850 -9.18435 -7.69982 -7.65771 -7.00994 -6.99659 -6.99603 -6.43371 -5.72253 -5.71905 -5.70923 -5.68402 -5.67099 -5.66959 -4.65096 -4.65008 -4.64773 -0.93774 -0.81760 -0.77204 -0.74061 -0.71956 -0.70405 -0.69646 -0.66398 -0.63920 -0.62487 -0.59300 -0.56806 -0.56063 -0.52780 -0.50899 -0.45800 -0.44301 -0.44019 -0.43662 -0.42327 -0.41103 -0.40380 -0.38680 -0.38144 -0.38008 -0.36894 -0.36064 -0.35281 -0.34884 -0.34598 -0.33602 -0.33379 -0.32700 -0.32417 -0.32018 -0.30963 -0.29486 -0.27852 -0.27028 -0.24900 -0.23830 -0.23055 -0.21766 -0.20571 -0.20382 -0.10356 -0.05083 -0.04797 -0.03283 -0.01831 -0.01125 0.00281 0.04438 0.06804 0.07627 0.08379 0.09385 0.09596 0.10112 0.11787 0.12381 0.13368 0.14119 0.14466 0.14928 0.15512 0.15919 0.16424 0.16652 0.16771 0.17166 0.17739 0.18527 0.18692 0.20463 0.22080 0.23737 0.23989 0.24637 0.24992 0.25549 0.25574 0.26242 0.26862 0.27946 0.28163 0.28922 0.30394 0.31661 0.32687 0.33963 0.34369 0.35024 0.35353 0.36417 0.37334 0.37925 0.38851 0.39132 0.40101 0.40267 0.40805 0.42059 0.44039 0.45234 0.46917 0.48235 0.49235 0.49864 0.51830 0.52222 0.53414 0.54644 0.58002 0.60625 0.60789 0.62212 0.62862 0.63441 0.64022 0.68516 0.69025 0.69856 0.70205 0.73278 0.74891 0.77809 0.78622 0.81033 0.83269 0.85187 0.86607 0.88744 0.90460 0.91870 0.93136 0.94297 0.94791 0.95490 0.97540 1.00742 1.02814 1.05359 1.06227 1.06464 1.07162 1.07611 1.07849 1.09834 1.11457 1.12343 1.13696 1.14728 1.19005 1.23312 1.26519 1.27582 1.30519 1.43154 1.56038 4.65389 4.69572 4.74975 5.13105 5.13831 5.16566 5.18254 5.22877 5.23845 5.87613 5.91157 5.92728 6.29597 7.29974 7.43499 8.82113 22.27069 22.47657 22.50834 22.51462 22.56435 22.61078 22.61501 22.61869 22.64369 22.67494 22.77228 41.45359 166.67053 191.48846 191.67891 217.72364 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|18 H 1S|2S|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 0.74383 1.22402 0.97464 1.01023 1.08834 0.92724 1.78518 1.80333 1.79903 0.22877 0.22712 0.22807 0.69849 0.93216 0.87079 0.63706 0.95894 0.91420 0.74110 1.22726 0.97895 1.00747 1.07024 0.91370 1.78973 1.81079 1.79318 0.21235 0.20937 0.21301 0.58485 0.85191 0.60981 0.36044 0.97811 0.65462 0.74114 1.22722 0.97888 1.00902 1.08232 0.92955 1.80272 1.79865 1.79160 0.21112 0.21175 0.21300 0.74022 0.68987 0.59859 0.86215 0.74515 0.57556 0.74239 1.22707 0.95703 1.02457 0.99911 0.67031 1.83108 1.82657 1.82958 0.16523 0.16664 0.16467 0.57180 0.51014 0.55989 0.44307 0.36024 0.49355 1.13254 0.85928 0.94607 0.96387 1.27906 0.97525 1.11223 0.48984 0.28501 0.40664 1.17429 0.81426 0.71384 0.75252 0.83399 0.93455 0.90082 0.08729 0.25273 0.15898 1.17444 0.81404 0.74384 0.60142 0.81829 0.93227 0.81640 0.04764 0.02980 0.19946 1.17423 0.81440 0.72400 0.68447 0.86740 0.93975 0.90084 0.14011 0.20641 0.16667 1.17446 0.81425 0.74990 0.60085 0.94496 0.79082 0.83327 0.16391 0.02962 0.11221 1.17441 0.81396 0.75611 0.54338 0.88727 0.92855 0.78966 0.05582 0.22274 0.21999 1.17441 0.81398 0.76009 0.34822 0.88948 0.89687 0.79083 -0.13574 -0.21314 0.11619 1.17443 0.81405 0.76008 0.52187 0.88934 0.93291 0.77689 0.02239 0.14146 0.17130 1.17451 0.81385 0.74646 0.71639 0.75589 0.95371 0.81893 0.02989 0.06907 0.20562 1.17438 0.81408 0.75627 0.50363 0.89329 0.92516 0.79914 0.03531 0.08603 0.20855 1.17423 0.81436 0.72756 0.67902 0.93796 0.86342 0.91422 0.23698 0.12047 0.18785 1.17418 0.81433 0.72320 0.72457 0.92452 0.87492 0.93592 0.21803 0.16743 0.23721 0.50408 0.20806 0.50673 0.23772 0.50815 0.26217 0.50798 0.25652 0.50607 0.24497 0.51623 0.28166 0.51117 0.26312 0.51374 0.23323 0.51198 0.21960 0.51081 0.22959 0.50677 0.28749 0.50804 0.25635 0.50814 0.25776 0.50559 0.24805 0.50536 0.24485 0.51173 0.26502 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 Cl S S P O 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 -0.051428 -0.006883 -0.208506 0.457049 -0.449782 -0.623270 -0.177595 -0.618287 -0.214242 -0.391889 0.558804 -0.204713 -0.284305 -0.195845 -0.656064 -0.794307 0.287867 0.255555 0.229680 0.235497 0.248955 0.202105 0.225714 0.253025 0.268421 0.259599 0.205738 0.235602 0.234098 0.246366 0.249789 0.223252 0.00000 -1.25212232e+00 -8.68429314e-01 -1.19385628e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1826 -2.2073 -3.0345 4.9203 -113.1686 -115.1292 -136.3174 -0.7741 5.2481 -0.0733 8.3698 6.4092 -14.7790 -0.7741 5.2481 -0.0733 -93.3081 -49.1950 -38.4682 9.7559 -24.0836 -34.3000 11.8572 -19.8590 -19.0971 3.4072 -6727.2408 -1704.0204 -888.7417 -142.6412 -0.8278 21.1474 -86.0837 3.9929 -86.7951 -1335.5057 -1312.3531 -447.5836 -27.1745 17.4873 -13.4411 0 -2100.4329734 6.031E-9 2.662E-5 6.2227627,4.7650536,-10.9878164,-0.5755336,3.9018319,-0.0544993 C01 [X(C11H16Cl1O1P1S2)] -1.2521223 -0.8684293 -1.1938563 @ 0.000039807 -0.000000111 0.000034036 -0.000016129 0.000020732 0.000058985 -0.000016900 -0.000015167 0.000016750 0.000078276 0.000058237 -0.000118169 -0.000040959 -0.000088313 0.000061380 -0.000035395 0.000002136 0.000053630 -0.000017529 0.000021021 -0.000005123 0.000039033 0.000001536 -0.000027296 0.000013014 0.000012656 -0.000036727 -0.000007769 -0.000001788 -0.000005081 0.000041086 0.000020306 0.000022280 0.000003778 -0.000009375 0.000014022 -0.000077205 -0.000029614 -0.000022543 0.000017255 0.000012232 0.000025153 -0.000006824 -0.000006976 -0.000016349 -0.000001801 0.000007414 0.000000716 0.000010643 0.000001099 -0.000011850 -0.000003756 0.000004447 -0.000005032 -0.000007257 -0.000000809 0.000000065 -0.000005278 -0.000003311 -0.000003824 -0.000008894 -0.000005291 0.000004784 0.000005182 0.000004972 -0.000013407 0.000000232 0.000003403 -0.000004605 0.000002084 0.000004824 -0.000001433 0.000002922 0.000005444 0.000017032 -0.000006387 -0.000003290 0.000020012 0.000004100 0.000002316 -0.000022669 -0.000000566 -0.000003839 -0.000013035 -0.000001253 -0.000012253 -0.000017897 -0.000001229 0.000002882 0.000002504 -0.000003441 -0.000005835 -0.000000363 0.000001160 0.000000315 -0.000005944 278.6738609999999 AuxInfo=1/0/N:16,12,14,10,11,7,13,1,2;15,8,9,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1;7.1/rA:32ClS1S1POCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074748 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16ClOPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.6738609999999 0 1 AuxInfo=1/0/N:16,12,14,10,11,7,13,1,2;15,8,9,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1;7.1/rA:32ClS1S1POCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13007.inp" -scrdir="/scratch/" chk=000074748-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 000074748 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 35 32 32 31 16 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 0 0 1 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 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| 0.000542 0.000109 0.110455 0.030543 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.673331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.3613880220 224 496 224 77 77 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 32 32 32 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 0 278.6738609999999 AuxInfo=1/0/N:16,12,14,10,11,7,13,1,2;15,8,9,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1;7.1/rA:32ClS1S1POCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.449441 0.000000 6.716177 3.790127 0.000000 7.291815 2.372479 2.059301 0.000000 7.741240 3.324296 3.144864 1.759536 0.000000 9.012538 3.266449 3.358735 1.886817 2.896840 0.000000 4.617015 1.833332 3.783285 3.233388 4.023243 4.695473 0.000000 10.068773 4.718076 3.786707 2.843541 3.335648 1.540115 5.994690 0.000000 8.455347 3.556653 4.550947 2.809504 1.488375 3.397465 4.548140 3.924024 0.000000 4.104433 2.814566 4.682510 4.101090 4.343356 5.689286 1.414832 6.902541 4.661333 0.000000 2.804766 4.149332 5.394534 5.247761 5.455714 6.942025 2.470995 8.087822 5.890429 1.417589 0.000000 4.101161 2.819487 3.676074 3.814315 4.924486 5.215404 1.414025 6.447787 5.704878 2.455548 2.871951 0.000000 1.828427 4.621400 5.279736 5.582607 6.118572 7.261612 2.788847 8.390723 6.793846 2.410771 1.418114 2.431271 0.000000 2.779614 4.131165 4.515850 5.004098 5.916599 6.537957 2.437861 7.683370 6.740325 2.820936 2.484731 1.411919 1.406962 0.000000 8.824028 4.844769 5.489044 4.077293 2.409987 4.821915 5.493030 5.085406 1.527102 5.256592 6.287764 6.681577 7.327782 7.519028 0.000000 3.131893 5.359265 6.625704 6.400821 6.263930 8.113818 3.860201 9.194126 6.511286 2.553628 1.513944 4.385879 2.569886 3.876437 6.587470 0.000000 9.011747 3.360893 3.498906 2.429809 3.822733 1.103714 4.747693 2.202802 4.385026 5.926469 7.132504 5.029494 7.277792 6.380882 5.846523 8.422857 0.000000 9.357414 3.176080 4.268027 2.452660 3.072482 1.105429 4.847266 2.207022 3.056710 5.722596 7.071357 5.587112 7.556471 6.945157 4.531804 8.154032 1.787850 0.000000 11.045521 5.428832 4.792723 3.823266 4.329916 2.176411 6.853478 1.104949 4.692273 7.809872 9.040742 7.294860 9.340650 8.580125 5.855775 10.164559 2.551019 2.543991 0.000000 10.229770 5.025018 4.106912 3.055281 2.915714 2.201117 6.241442 1.104110 3.372616 6.955140 8.132464 6.851315 8.574689 8.027847 4.309148 9.099258 3.124361 2.576193 1.790935 0.000000 9.925232 5.138083 3.324230 3.045885 3.713044 2.192212 6.166116 1.103743 4.616397 7.128099 8.193000 6.407808 8.338332 7.551483 5.686631 9.349609 2.547537 3.121615 1.790634 1.784474 0.000000 9.429483 4.010235 4.979304 3.136456 2.131927 3.060431 5.299622 3.395715 1.109756 5.586209 6.875359 6.396660 7.721432 7.541533 2.188642 7.561619 4.098359 2.532707 3.968910 2.796538 4.267349 0.000000 7.957322 2.869532 4.803669 2.947203 2.127697 3.624947 3.912331 4.511090 1.108250 3.965772 5.275171 5.192646 6.252349 6.244772 2.195943 5.904740 4.445458 3.130370 5.229905 4.170842 5.230626 1.805399 0.000000 4.974975 2.930013 5.163829 4.216387 4.093009 5.695938 2.174076 6.876230 4.085347 1.095089 2.171486 3.442506 3.408859 3.915933 4.537088 2.752667 6.087289 5.554293 7.754065 6.796672 7.241971 5.037389 3.299546 0.000000 4.958522 2.954579 3.442800 3.724956 5.138144 4.844834 2.181298 6.061035 5.997767 3.446824 3.964815 1.092892 3.426366 2.178938 7.128658 5.478724 4.453837 5.322382 6.825755 6.622356 5.947586 6.537355 5.558761 4.344848 0.000000 2.892075 4.999976 4.913267 5.710022 6.752670 7.156639 3.434749 8.240308 7.679186 3.914204 3.466820 2.180919 2.174247 1.093414 8.487637 4.743791 6.881865 7.661720 9.110968 8.666189 7.992170 8.438846 7.236895 5.009217 2.519342 0.000000 9.523097 5.397557 6.508794 4.943954 3.387309 5.475859 6.157577 5.770679 2.171115 5.832937 6.885467 7.435671 8.029379 8.289268 1.106006 7.057368 6.492704 4.988867 6.408684 4.981562 6.493586 2.531657 2.551593 4.973739 7.906698 9.298733 0.000000 8.002386 4.856746 5.437092 4.268695 2.659998 5.379095 5.131796 5.764713 2.173883 4.665080 5.530242 6.308591 6.619388 6.973566 1.102902 5.681940 6.331390 5.195269 6.636149 5.065647 6.238936 3.103471 2.532891 3.941610 6.895258 7.956519 1.795798 0.000000 9.441375 5.594322 5.570750 4.386525 2.649723 5.010705 6.234944 4.938492 2.176602 6.083147 7.050781 7.309614 7.996979 8.130766 1.103107 7.368039 6.085422 4.858821 5.697368 4.011820 5.449300 2.536231 3.109832 5.463629 7.684878 9.037999 1.793519 1.787785 0.000000 3.031473 6.038550 7.530231 7.311553 7.280507 8.970319 4.511632 10.124870 7.472283 3.291166 2.174317 4.899661 2.896771 4.235729 7.586126 1.105425 9.202832 8.975911 11.066924 10.081896 10.291103 8.495465 6.783225 3.530435 5.974497 4.986773 7.986956 6.699671 8.408680 0.000000 3.034641 6.052514 6.724659 6.748872 6.500132 8.552569 4.506488 9.503756 6.881433 3.285474 2.171992 4.891569 2.893697 4.227903 6.803545 1.105305 8.907683 8.687920 10.524956 9.351050 9.568321 7.968640 6.426912 3.521758 5.963349 4.976098 7.348651 5.816068 7.461780 1.773000 0.000000 4.230514 5.264575 6.850711 6.329911 5.960833 7.963891 4.060000 9.026310 5.978355 2.647026 2.167870 4.887742 3.475099 4.652429 5.922173 1.102511 8.379877 7.879058 9.969423 8.837281 9.294143 7.026835 5.338030 2.382732 5.959462 5.612984 6.264278 5.013041 6.765495 1.790793 1.790388 0.000000 C11H16ClOPS2 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 0 278.6738609999999 AuxInfo=1/0/N:16,12,14,10,11,7,13,1,2;15,8,9,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1;7.1/rA:32ClS1S1POCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2;s6;s5;s7;s10;s7;s1s11;s12s13;s9;s11;s6;s6;s8;s8;s8;s9;s9;s10;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5812478 0.1727283 0.1547593 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= 10440 NPrTT= 49208 LenC2= 8882 LenP2D= 26186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2099.99340415541 -2099.91620445985 0.077199695566 -2100.28690453325 -0.370700073401 -2100.33188612471 -0.044981591466 -2100.42706948333 -0.095183358620 -2100.43085726392 -0.003787780585 -2100.43256871604 -0.001711452122 -2100.43283099308 -0.000262277042 -2100.43287021290 -0.000039219816 -2100.43287194761 -0.000001734712 -2100.43296792673 -0.000095979118 -2100.43296817965 -0.000000252919 -2100.43296783793 0.000000341719 -2100.43296841275 -0.000000574817 -2100.43296844101 -0.000000028263 -2100.43296844217 -0.000000001163 -2100.43296844230 -0.000000000129 -2100.43296844237 -0.000000000066 -2100.43296844243 -0.000000000065 -2100.43296844 19 2.093243526527e+03 -8.122884427756e+03 2.350846544765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 5.40D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 1.66D+02 2.14D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.36D+00 1.20D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 5.78D-04 1.86D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 5.50D-08 2.72D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 4.67D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 1.61D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.940 1.730 192.411 -12.334 13.379 147.145 461.125 -13.669 391.371 -36.431 80.803 355.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1449.200S Tue Jun 6 13:29:13 2017 -100.70533 -88.09943 -88.05721 -76.46092 -18.79234 -9.97090 -9.96284 -9.94999 -9.93983 -9.93773 -9.92440 -9.92380 -9.92349 -9.90915 -9.90127 -9.89850 -9.18435 -7.69984 -7.65770 -7.00994 -6.99659 -6.99602 -6.43372 -5.72255 -5.71908 -5.70926 -5.68401 -5.67098 -5.66958 -4.65097 -4.65009 -4.64774 -0.93774 -0.81760 -0.77204 -0.74060 -0.71956 -0.70405 -0.69646 -0.66397 -0.63920 -0.62488 -0.59299 -0.56806 -0.56063 -0.52780 -0.50899 -0.45799 -0.44301 -0.44019 -0.43662 -0.42327 -0.41103 -0.40380 -0.38680 -0.38144 -0.38008 -0.36894 -0.36063 -0.35281 -0.34884 -0.34598 -0.33601 -0.33378 -0.32700 -0.32417 -0.32018 -0.30963 -0.29486 -0.27852 -0.27027 -0.24901 -0.23830 -0.23057 -0.21767 -0.20570 -0.20382 -0.10356 -0.05083 -0.04797 -0.03284 -0.01831 -0.01126 0.00280 0.04438 0.06804 0.07626 0.08378 0.09384 0.09595 0.10112 0.11787 0.12381 0.13368 0.14119 0.14467 0.14928 0.15513 0.15920 0.16425 0.16652 0.16771 0.17168 0.17739 0.18527 0.18691 0.20464 0.22081 0.23739 0.23990 0.24635 0.24992 0.25550 0.25575 0.26242 0.26863 0.27944 0.28167 0.28922 0.30395 0.31658 0.32686 0.33963 0.34367 0.35025 0.35354 0.36417 0.37334 0.37924 0.38850 0.39132 0.40102 0.40266 0.40805 0.42059 0.44042 0.45227 0.46916 0.48232 0.49234 0.49860 0.51828 0.52221 0.53412 0.54643 0.58000 0.60622 0.60786 0.62214 0.62857 0.63440 0.64022 0.68514 0.69020 0.69853 0.70204 0.73278 0.74889 0.77807 0.78623 0.81031 0.83265 0.85188 0.86606 0.88746 0.90458 0.91872 0.93137 0.94298 0.94792 0.95490 0.97540 1.00741 1.02814 1.05360 1.06228 1.06464 1.07162 1.07610 1.07849 1.09835 1.11459 1.12344 1.13699 1.14729 1.19007 1.23313 1.26519 1.27585 1.30519 1.43151 1.56036 4.65387 4.69571 4.74972 5.13103 5.13828 5.16561 5.18250 5.22873 5.23845 5.87609 5.91156 5.92723 6.29595 7.29975 7.43495 8.82112 22.27069 22.47657 22.50834 22.51462 22.56435 22.61079 22.61501 22.61869 22.64369 22.67494 22.77228 41.45358 166.67052 191.48847 191.67888 217.72364 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 Cl S S P O 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 -0.051447 -0.006943 -0.208406 0.456793 -0.449696 -0.623027 -0.177193 -0.618328 -0.214435 -0.392150 0.558760 -0.204833 -0.284197 -0.195890 -0.656033 -0.794254 0.287821 0.255519 0.229665 0.235494 0.248948 0.202133 0.225777 0.253071 0.268457 0.259617 0.205730 0.235594 0.234081 0.246347 0.249779 0.223244 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 Cl S S P O C C C C C C C C C C C -0.051447 -0.006943 -0.208406 0.456793 -0.449696 -0.079687 -0.177193 0.095779 0.213476 -0.139079 0.558760 0.063624 -0.284197 0.063727 0.019372 -0.074883 0.00000 -1.28616229e+00 1.01823493e+00 1.02743140e+00 2.82939765e+02 1.73044998e+00 1.92410504e+02 -1.23335768e+01 1.33785502e+01 1.47145085e+02 -8.8622 -4.2621 -0.0025 -0.0005 0.0022 6.6846 11.3446 14.1680 31.0993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5271 13.9808 30.8460 37.7485 54.0349 78.0436 89.6660 104.0858 110.3124 122.2682 142.5284 171.2696 184.7610 202.7031 215.0748 234.0321 239.1118 249.3272 255.7595 292.9822 313.8931 334.4495 348.9158 416.8827 429.6439 436.3656 499.9314 536.6014 546.6326 548.7526 637.5765 672.0249 684.9570 701.9312 778.4787 812.5791 814.1006 852.5233 869.3968 891.0201 946.8684 991.1429 993.8802 1014.6526 1020.8327 1040.5901 1047.6398 1050.5985 1082.2457 1102.2299 1125.5405 1141.6122 1212.6506 1240.4689 1252.8593 1262.4260 1272.6779 1348.5722 1366.4759 1371.9980 1392.8960 1397.1916 1402.5481 1425.2639 1447.7948 1456.1892 1460.6212 1466.1247 1473.3535 1476.0021 1482.3529 1487.4442 1560.8227 1591.6907 2956.4563 2986.9027 2991.6619 2994.7909 3017.6847 3021.7690 3067.1231 3081.9582 3089.4754 3091.9869 3097.5970 3105.1368 3109.3558 3147.4431 3163.1813 3183.1756 4.9918 3.3899 3.7547 4.5534 2.3623 3.2156 4.5775 3.7281 1.1859 4.8237 6.2301 1.7086 3.3989 4.2062 7.1250 1.6105 3.0044 2.6647 2.0116 4.1836 12.0497 9.4217 4.0835 3.9564 6.0441 2.8949 5.9813 7.1245 5.3235 4.5256 5.6942 6.1170 6.8447 3.6168 1.2344 1.0981 1.3410 5.6837 3.7630 1.3712 1.3585 1.7261 1.6506 2.5746 4.3971 1.2994 1.5251 2.3036 2.0978 2.1904 1.4241 1.4013 2.4891 1.2022 1.1532 1.2795 1.3042 1.2601 9.2149 3.0534 1.2336 1.1798 1.2293 1.0809 2.4701 1.0399 1.0455 1.0370 1.1593 1.0568 1.0486 1.0738 5.9500 7.7729 1.0564 1.0369 1.0354 1.0363 1.0613 1.1045 1.0973 1.1015 1.0995 1.0983 1.0998 1.1020 1.1016 1.0922 1.0889 1.0978 0.0001 0.0004 0.0021 0.0038 0.0041 0.0115 0.0217 0.0238 0.0085 0.0425 0.0746 0.0295 0.0684 0.1018 0.1942 0.0520 0.1012 0.0976 0.0775 0.2116 0.6995 0.6209 0.2929 0.4051 0.6574 0.3248 0.8808 1.2087 0.9372 0.8029 1.3638 1.6276 1.8920 1.0499 0.4408 0.4272 0.5236 2.4339 1.6758 0.6414 0.7176 0.9991 0.9606 1.5617 2.6997 0.8290 0.9862 1.4981 1.4477 1.5679 1.0630 1.0760 2.1565 1.0899 1.0665 1.2015 1.2446 1.3502 10.1378 3.3864 1.4101 1.3570 1.4247 1.2937 3.0506 1.2992 1.3142 1.3133 1.4827 1.3565 1.3576 1.3997 8.5403 11.6024 5.4404 5.4505 5.4600 5.4763 5.6944 5.9422 6.0819 6.1646 6.1835 6.1864 6.2173 6.2605 6.2751 6.3746 6.4190 6.5536 0.6612 0.3178 0.3941 0.6353 2.4497 1.5601 0.1636 2.8521 1.5017 0.5239 0.0822 0.7844 4.8254 12.8093 8.4077 0.6292 1.6028 4.0467 2.7629 2.3306 1.7346 4.6221 0.9958 1.6543 70.3261 4.5598 5.3880 49.5001 8.7328 11.8433 61.8941 30.0515 4.9029 0.9103 23.8295 2.6788 29.8802 2.1033 127.0564 10.8382 0.9731 14.5679 1.3982 126.6343 107.5109 3.2443 8.2126 35.6736 0.9966 9.7674 7.8273 2.7616 1.0481 2.3716 2.2737 1.3420 2.2098 8.1209 3.7719 9.4945 20.5376 20.3154 16.0111 9.8410 52.2630 11.1915 13.4149 16.7985 30.6053 3.2695 15.5357 2.6583 11.7493 3.8444 49.4655 19.7154 30.6964 26.9650 7.9098 18.2824 11.9077 3.1283 13.9164 25.7134 14.9982 17.6442 28.6618 4.0804 1.2948 1.0781 17 16 16 15 8 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 -0.02 0.11 -0.04 -0.01 -0.08 0.02 -0.09 -0.13 0.05 -0.02 -0.05 0.02 0.09 -0.05 -0.03 -0.05 0.07 0.02 -0.01 -0.03 0.00 -0.06 0.13 0.01 0.13 0.00 -0.07 -0.03 0.00 0.06 -0.03 0.04 0.05 0.00 -0.01 -0.06 -0.02 0.06 -0.02 0.00 0.03 -0.08 0.32 -0.01 -0.06 -0.05 0.07 0.10 -0.12 0.06 0.03 -0.01 0.10 0.00 -0.08 0.20 0.01 0.01 0.13 -0.01 -0.10 0.10 0.03 0.08 0.09 -0.16 0.06 -0.07 -0.01 -0.04 -0.02 0.11 0.01 -0.03 -0.10 0.01 0.05 -0.13 0.35 0.02 -0.09 0.37 -0.10 0.04 0.40 0.05 -0.12 -0.05 0.05 0.10 -0.06 0.13 0.10 -0.06 0.05 0.16 -0.03 0.01 0.00 -0.02 -0.03 0.03 0.05 0.03 -0.01 0.01 0.00 0.00 0.05 0.02 0.03 -0.01 -0.01 -0.05 -0.02 -0.02 0.03 0.02 -0.02 -0.09 -0.01 -0.01 0.04 -0.07 -0.02 -0.08 -0.08 -0.01 -0.09 0.03 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