Gaussian 09 GINC-KIMIK2030 CBGUSER 000184913 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.00459999999975 0 1 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5432.inp" -scrdir="/scratch/" chk=000184913.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184913 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 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 20 20 21 21 22 13 17 18 19 7 8 9 10 11 12 13 14 11 23 12 24 15 16 25 26 17 18 27 20 28 21 29 19 19 22 30 22 31 32 1.7079 1.7038 1.7114 1.7028 1.4798 1.4027 1.4027 1.4818 1.403 1.4031 1.4058 1.4022 1.396 1.0897 1.396 1.0897 1.4026 1.4027 1.0899 1.0899 1.4014 1.397 1.0933 1.3975 1.0887 1.3975 1.089 1.4015 1.4017 1.3987 1.0889 1.3987 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 11 5 5 13 5 5 11 5 5 12 6 6 15 6 6 8 6 6 9 1 1 7 7 7 18 10 10 20 10 10 21 2 2 13 3 3 14 4 4 17 15 15 22 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 11 12 12 13 14 14 11 23 23 12 24 24 15 16 16 8 25 25 9 26 26 7 17 17 18 27 27 20 28 28 21 29 29 13 19 19 14 19 19 17 18 18 22 30 30 22 31 31 21 32 32 119.9084 119.9063 120.184 120.0288 120.0281 119.943 120.6144 120.1284 119.2572 119.8602 120.037 120.102 119.8602 120.0365 120.1026 120.0122 119.9499 120.0379 120.0763 119.8193 120.1042 120.0763 119.8186 120.105 119.9231 119.3252 120.7517 119.8504 119.9162 120.2335 119.8224 119.9323 120.2454 119.8231 119.9135 120.2634 120.1906 119.9906 119.8187 119.5287 119.4602 121.0111 120.1918 120.4973 119.3109 120.1773 119.8444 119.9782 120.1769 119.8389 119.9842 119.9625 120.0198 120.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 6 6 16 16 6 6 15 15 1 1 7 7 7 7 27 27 10 10 28 28 10 10 29 29 2 2 13 13 3 3 14 14 15 15 30 30 16 16 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 13 14 13 14 11 23 11 23 12 24 12 24 15 16 15 16 8 25 8 25 9 26 9 26 1 17 1 17 18 27 18 27 6 25 6 25 6 26 6 26 20 28 20 28 21 29 21 29 2 19 2 19 3 19 3 19 22 30 22 30 22 31 22 31 4 18 4 18 4 17 4 17 21 32 21 32 20 32 20 32 -90.2185 89.7783 90.2068 -89.7964 -179.5433 0.7686 0.0302 -179.6579 179.5446 -0.7696 -0.0289 179.6569 -90.0356 89.9634 90.0684 -89.9326 -179.9148 -0.0399 -0.0188 179.8562 179.9161 0.0392 0.0201 -179.8568 0.0012 179.9992 -179.9956 0.0024 180.0 0.0028 -0.0032 179.9997 -0.0063 -179.8809 179.6816 -0.193 0.0037 179.8803 -179.6819 0.1947 179.9999 -0.0007 0.001 -179.9997 -179.999 0.0001 0.0 179.9991 -0.0033 179.9982 179.9987 0.0002 -179.9976 0.0014 -0.0005 179.9986 -0.0001 179.9993 -179.9994 0.0 -0.0018 -179.9997 179.9991 0.0012 -0.0003 179.9996 179.9981 -0.002 0.0001 -179.9998 -179.9989 0.0012 -0.0017 -179.9986 179.9989 0.002 0.0027 179.9995 -179.9994 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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= 14196 NPrTT= 69866 LenC2= 11004 LenP2D= 33824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01007 0.01033 0.01701 0.01719 0.01729 0.01765 0.02034 0.02045 0.02050 0.02061 0.02067 0.02068 0.02070 0.02074 0.02081 0.02084 0.02089 0.02090 0.02092 0.02097 0.02097 0.02104 0.02105 0.02105 0.02108 0.02110 0.02112 0.02114 0.02115 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.17448 0.22000 0.22000 0.22003 0.22974 0.23495 0.23619 0.24053 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25148 0.26602 0.29045 0.34433 0.34458 0.34706 0.34708 0.34829 0.34834 0.34850 0.34860 0.34933 0.34939 0.34954 0.34970 0.35012 0.35449 0.35575 0.41575 0.41621 0.41639 0.41652 0.41683 0.41886 0.44946 0.45148 0.45158 0.45339 0.45479 0.45604 0.45748 0.45875 0.45911 0.46172 0.46784 0.49539 RFO step: Lambda=-5.23410263D-06. 1 2 0.00100079 0.00000092 0.00000080 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.41405 3.40400 3.41591 3.40029 2.83542 2.67802 2.67802 2.83862 2.68144 2.68144 2.67976 2.67390 2.66806 2.07072 2.66805 2.07072 2.68249 2.68255 2.07042 2.07042 2.67694 2.65765 2.06587 2.67160 2.07139 2.67152 2.07127 2.67768 2.66982 2.67237 2.07100 2.67240 2.07096 2.07082 2.10311 2.10312 2.07670 2.10791 2.10791 2.06737 2.13880 2.08335 2.06104 2.10195 2.08864 2.09258 2.10195 2.08864 2.09258 2.10554 2.10329 2.07436 2.10919 2.08255 2.09144 2.10919 2.08255 2.09144 2.07764 2.09112 2.11442 2.11305 2.08224 2.08789 2.10457 2.08335 2.09527 2.10437 2.08305 2.09576 2.10085 2.08747 2.09486 2.06616 2.10938 2.10765 2.10142 2.10642 2.07535 2.09769 2.09026 2.09523 2.09790 2.09005 2.09524 2.08749 2.09785 2.09785 -1.58335 1.55825 1.58272 -1.55887 -3.12102 0.02563 -0.00354 -3.14007 3.12102 -0.02561 0.00354 3.14009 -1.57124 1.57036 1.57309 -1.56850 -3.13666 0.00335 0.00226 -3.14091 3.13666 -0.00338 -0.00226 3.14089 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00064 -3.13937 3.13716 -0.00285 -0.00064 3.13939 -3.13718 0.00285 -3.14159 -0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14158 -0.00001 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14158 -3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00020 -0.00034 0.00006 -0.00041 -0.00021 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 0.00002 0.00036 -0.00004 -0.00005 -0.00004 -0.00005 -0.00009 -0.00008 -0.00004 -0.00004 -0.00073 -0.00013 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 0.00033 -0.00033 -0.00009 -0.00003 -0.00010 -0.00003 -0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00026 -0.00007 -0.00019 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00013 -0.00046 0.00033 -0.00022 0.00011 0.00012 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00052 0.00060 -0.00008 -0.00008 -0.00021 0.00029 0.00045 -0.00033 -0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00014 -0.00014 -0.00013 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00009 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-0.00060 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00010 0.00010 -0.00034 -0.00035 -0.00062 -0.00008 -0.00018 0.00035 0.00062 0.00009 0.00018 -0.00034 0.00075 0.00075 0.00038 0.00038 -0.00068 -0.00060 -0.00031 -0.00024 0.00068 0.00059 0.00031 0.00022 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00025 0.00018 -0.00029 -0.00036 -0.00026 -0.00016 0.00027 0.00037 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 3.41523 3.40360 3.41662 3.39964 2.83472 2.67781 2.67781 2.83825 2.68120 2.68121 2.67972 2.67485 2.66799 2.07055 2.66799 2.07055 2.68229 2.68238 2.07030 2.07030 2.67530 2.65738 2.06562 2.67147 2.07119 2.67139 2.07108 2.67822 2.66908 2.67214 2.07088 2.67217 2.07084 2.07065 2.10301 2.10302 2.07691 2.10781 2.10781 2.06756 2.13985 2.08305 2.06028 2.10183 2.08871 2.09263 2.10183 2.08871 2.09263 2.10555 2.10312 2.07452 2.10911 2.08257 2.09150 2.10911 2.08257 2.09150 2.07777 2.08955 2.11586 2.11210 2.08267 2.08841 2.10444 2.08349 2.09526 2.10425 2.08318 2.09576 2.09912 2.08970 2.09437 2.06557 2.10861 2.10901 2.10311 2.10533 2.07474 2.09772 2.09028 2.09518 2.09792 2.09007 2.09519 2.08752 2.09783 2.09783 -1.58325 1.55834 1.58237 -1.55922 -3.12164 0.02555 -0.00372 -3.13971 3.12165 -0.02552 0.00372 3.13974 -1.57049 1.57110 1.57347 -1.56812 -3.13734 0.00275 0.00195 -3.14115 3.13734 -0.00279 -0.00194 3.14111 0.00002 -3.14159 -3.14157 0.00001 3.14159 0.00001 -0.00001 -3.14159 0.00089 -3.13919 3.13687 -0.00321 -0.00090 3.13923 -3.13691 0.00322 -3.14159 -0.00002 0.00001 3.14157 -3.14158 -0.00002 0.00001 3.14157 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14158 -0.00001 3.14157 -3.14158 0.00001 -0.00001 3.14157 -3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000134 0.007520 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.676394e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 20 20 21 21 22 13 17 18 19 7 8 9 10 11 12 13 14 11 23 12 24 15 16 25 26 17 18 27 20 28 21 29 19 19 22 30 22 31 32 1.8066 1.8013 1.8076 1.7994 1.5004 1.4171 1.4171 1.5021 1.419 1.419 1.4181 1.415 1.4119 1.0958 1.4119 1.0958 1.4195 1.4195 1.0956 1.0956 1.4166 1.4064 1.0932 1.4137 1.0961 1.4137 1.0961 1.417 1.4128 1.4142 1.0959 1.4142 1.0959 1.0958 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 8 10 10 11 5 5 13 5 5 11 5 5 12 6 6 15 6 6 8 6 6 9 1 1 7 7 7 18 10 10 20 10 10 21 2 2 13 3 3 14 4 4 17 15 15 22 16 16 22 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 11 12 12 13 14 14 11 23 23 12 24 24 15 16 16 8 25 25 9 26 26 7 17 17 18 27 27 20 28 28 21 29 29 13 19 19 14 19 19 17 18 18 22 30 30 22 31 31 21 32 32 120.4995 120.4997 118.9863 120.7742 120.7741 118.4515 122.5439 119.3672 118.0888 120.4331 119.6703 119.8959 120.4331 119.6702 119.896 120.6388 120.5094 118.8518 120.8478 119.3212 119.8309 120.8478 119.3212 119.8309 119.0399 119.8126 121.1475 121.069 119.3037 119.6273 120.5829 119.3672 120.0499 120.5717 119.35 120.0782 120.3698 119.6034 120.0268 118.3823 120.8583 120.7593 120.4025 120.6889 118.9086 120.1887 119.7632 120.0481 120.2006 119.7512 120.0482 119.6042 120.1979 120.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-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 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 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 11 11 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 6 6 16 16 6 6 15 15 1 1 7 7 7 7 27 27 10 10 28 28 10 10 29 29 2 2 13 13 3 3 14 14 15 15 30 30 16 16 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 13 14 13 14 11 23 11 23 12 24 12 24 15 16 15 16 8 25 8 25 9 26 9 26 1 17 1 17 18 27 18 27 6 25 6 25 6 26 6 26 20 28 20 28 21 29 21 29 2 19 2 19 3 19 3 19 22 30 22 30 22 31 22 31 4 18 4 18 4 17 4 17 21 32 21 32 20 32 20 -90.7192 89.281 90.6831 -89.3168 -178.8213 1.4686 -0.2026 -179.9126 178.8215 -1.4675 0.2027 179.9138 -90.0252 89.9748 90.1316 -89.8685 -179.7174 0.192 0.1294 -179.9612 179.7176 -0.1936 -0.1293 179.9596 0.0008 -179.9998 -179.9994 0.0 179.9998 0.0 0.0 -179.9998 0.0365 -179.8724 179.7459 -0.163 -0.0369 179.8738 -179.7472 0.1634 -179.9998 -0.0007 0.0002 179.9993 -179.9998 -0.0007 0.0002 179.9993 -0.0004 179.9996 -179.9998 0.0002 -180.0001 -0.0001 -0.0003 179.9997 -0.0004 179.9993 -179.9995 0.0002 -0.0005 179.9992 -179.9995 0.0002 -0.0003 179.9996 179.9997 -0.0003 0.0002 -179.9997 -179.9998 0.0003 0.0001 -179.9999 -179.9996 0.0004 0.0003 -179.9997 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094692 0.000000 6.203843 5.378973 0.000000 5.374358 3.109549 3.107701 0.000000 3.018408 5.199145 5.184386 5.999755 0.000000 4.962383 7.736888 7.706677 8.797174 2.797483 0.000000 2.699672 4.006152 3.994060 4.519912 1.479845 4.277306 0.000000 3.605496 5.937067 5.917659 6.808591 1.402681 2.424947 2.495487 0.000000 3.605322 5.936922 5.917782 6.808560 1.402693 2.424947 2.495471 2.431774 0.000000 6.258894 9.142142 9.108567 10.278916 4.279237 1.481754 5.759060 3.780701 3.780693 0.000000 4.553589 7.184993 7.158000 8.185710 2.421997 1.403038 3.775917 1.395971 2.802959 2.498976 0.000000 4.553428 7.184854 7.158104 8.185675 2.421998 1.403050 3.775899 2.802959 1.395960 2.498977 2.429445 0.000000 1.707867 2.695992 4.496000 3.994230 2.506973 5.142185 1.405757 3.366753 3.366645 6.592053 4.624624 4.624529 0.000000 3.996266 4.511492 2.690194 4.001716 2.497815 5.122070 1.402173 3.354051 3.354170 6.570580 4.606658 4.606743 2.422589 0.000000 7.457210 10.212413 9.515543 11.043242 5.127590 2.498431 6.572921 4.614156 4.614323 1.402647 3.358345 3.358596 7.578571 7.157619 0.000000 6.519933 9.555760 10.183569 11.050482 5.124873 2.497684 6.573586 4.611811 4.611636 1.402689 3.356964 3.356726 7.182038 7.559854 2.429956 0.000000 2.687936 1.703844 3.992288 2.695233 3.796171 6.512187 2.440196 4.628308 4.628226 7.973370 5.948600 5.948522 1.401366 2.807652 8.916813 8.583403 0.000000 4.492415 3.989881 1.711431 2.699472 3.778228 6.487485 2.422292 4.608653 4.608728 7.947595 5.925499 5.925554 2.784569 1.396959 8.554578 8.893948 2.419195 0.000000 3.991182 2.693440 2.693229 1.702838 4.296926 7.094366 2.817080 5.142131 5.142116 8.576115 6.506652 6.506631 2.425147 2.435976 9.354028 9.358507 1.401515 1.401714 0.000000 8.676406 11.515778 10.898496 12.433264 6.492729 3.779747 7.950024 5.932875 5.933000 2.422848 4.613598 4.613777 8.913085 8.555140 1.397525 2.799802 10.268144 9.952100 10.741103 0.000000 7.888016 10.939512 11.484523 12.439645 6.490565 3.779236 7.950545 5.931029 5.930897 2.422863 4.612569 4.612404 8.579518 8.893313 2.799821 1.397491 9.980883 10.244334 10.744962 2.422231 0.000000 8.866544 11.846485 11.809610 13.077107 7.077437 4.279956 8.557261 6.492913 6.492901 2.798202 5.128031 5.128028 9.357127 9.334708 2.423790 2.423770 10.747924 10.721310 11.374312 1.398732 1.398749 0.000000 3.766793 5.749856 5.740107 6.521268 2.164505 3.413397 2.707402 1.089675 3.418772 4.656381 2.159159 3.892621 3.410926 3.406756 5.427570 5.422832 4.493461 4.480109 4.946686 6.700176 6.696320 7.252599 0.000000 3.766475 5.749568 5.740327 6.521196 2.164509 3.413402 2.707362 3.418765 1.089674 4.656378 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257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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 0.74382 1.22403 0.97469 1.00912 1.09319 0.91828 1.79940 1.78745 1.80198 0.22692 0.22786 0.22724 0.88890 0.73701 0.91516 0.81602 0.59346 0.93791 0.74383 1.22402 0.97470 1.00922 1.09469 0.91319 1.79856 1.78815 1.80206 0.22698 0.22787 0.22734 0.87847 0.74540 0.91520 0.79776 0.60504 0.94183 0.74382 1.22403 0.97455 1.00950 1.09173 0.91898 1.79946 1.78718 1.80224 0.22692 0.22803 0.22743 0.88927 0.73211 0.91633 0.83673 0.59405 0.95143 0.74382 1.22402 0.97467 1.00929 1.09466 0.91025 1.78216 1.80449 1.80213 0.22840 0.22644 0.22734 0.66879 0.95455 0.91610 0.48668 0.90650 0.94226 1.17430 0.81386 0.74982 0.43454 0.89724 0.79796 0.93127 -0.13548 0.23568 -0.16291 1.17433 0.81384 0.75491 0.43848 0.91961 0.76965 0.92613 -0.12888 0.22705 -0.17190 1.17430 0.81376 0.75347 0.38661 0.92635 0.90709 0.78777 -0.14775 -0.31979 0.22116 1.17437 0.81396 0.75307 0.53696 0.93085 0.76126 0.93374 0.06299 0.23601 0.14989 1.17437 0.81396 0.75308 0.53696 0.93086 0.76126 0.93374 0.06299 0.23601 0.14988 1.17433 0.81382 0.75407 0.43486 0.91389 0.92824 0.77607 -0.13093 -0.16847 0.23056 1.17437 0.81397 0.75301 0.54013 0.92819 0.76076 0.93722 0.06973 0.24002 0.15940 1.17437 0.81397 0.75301 0.54013 0.92819 0.76076 0.93721 0.06971 0.24001 0.15941 1.17429 0.81377 0.73719 0.69558 0.90578 0.84948 0.86481 0.06084 0.05702 0.25906 1.17434 0.81395 0.75003 0.53017 0.90411 0.94533 0.78480 0.09842 0.19939 0.22141 1.17437 0.81399 0.75343 0.53303 0.92751 0.93446 0.76410 0.06628 0.18322 0.24499 1.17437 0.81399 0.75347 0.53405 0.92853 0.93388 0.76340 0.07062 0.17776 0.24385 1.17427 0.81384 0.73790 0.62544 0.90981 0.84573 0.87081 -0.06871 -0.09505 0.24074 1.17430 0.81388 0.74381 0.62547 0.93159 0.82787 0.85742 0.01961 -0.10215 0.24684 1.17426 0.81387 0.73583 0.66221 0.81395 0.93904 0.87639 -0.05409 -0.06434 0.23972 1.17439 0.81412 0.75638 0.50767 0.92720 0.93883 0.75398 0.01857 0.09024 0.24165 1.17439 0.81412 0.75644 0.50790 0.92666 0.93957 0.75370 0.01233 0.09616 0.24152 1.17439 0.81415 0.75533 0.52259 0.94473 0.91709 0.75905 0.14399 -0.03098 0.24306 0.51751 0.23227 0.51751 0.23227 0.51706 0.22873 0.51706 0.22873 0.50943 0.20864 0.51829 0.23165 0.51796 0.23018 0.51927 0.24888 0.51920 0.24863 0.51928 0.24713 -2.7716 -0.7300 -0.0002 2.8661 -153.1971 -151.5218 -151.0817 -0.1585 -0.0003 -0.0025 -1.2636 0.4117 0.8519 -0.1585 -0.0003 -0.0025 -502.4001 -35.8095 -0.0196 -147.9802 -3.8093 -0.0097 -102.7518 -10.9916 -0.0079 -0.0002 -15191.2159 -2131.2527 -388.1038 36.0503 -0.1577 -8.8002 -0.1131 -0.1905 -0.1533 -2899.2229 -2832.8051 -457.4820 -0.0430 -0.0591 -2.3169 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 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.225509 0.000000 6.422474 5.586591 0.000000 5.580066 3.217439 3.258320 0.000000 3.118116 5.353963 5.274078 6.158441 0.000000 5.117863 7.971654 7.803202 9.014130 2.857289 0.000000 2.786048 4.126610 4.102207 4.658503 1.500439 4.357569 0.000000 3.719576 6.116594 6.006819 6.984778 1.417145 2.461978 2.533374 0.000000 3.719015 6.116259 6.007189 6.984789 1.417146 2.461978 2.533377 2.441935 0.000000 6.431329 9.402047 9.212280 10.515919 4.359413 1.502134 5.859701 3.839336 3.839335 0.000000 4.685894 7.391438 7.239703 8.377547 2.455332 1.418956 3.830735 1.411874 2.819144 2.539881 0.000000 4.685446 7.391158 7.240010 8.377554 2.455332 1.418958 3.830736 2.819144 1.411872 2.539881 2.438306 0.000000 1.806635 2.798502 4.615930 4.115746 2.559577 5.269732 1.418067 3.442686 3.442422 6.742239 4.724637 4.724442 0.000000 4.094586 4.618550 2.768074 4.110958 2.517096 5.187561 1.414966 3.385680 3.385961 6.655299 4.649385 4.649588 2.429514 0.000000 7.652132 10.484434 9.609466 11.282809 5.230515 2.538652 6.694114 4.694456 4.695044 1.419511 3.419222 3.420030 7.743021 7.260382 0.000000 6.703900 9.846578 10.327107 11.325371 5.222207 2.537046 6.694402 4.688942 4.688351 1.419542 3.417063 3.416253 7.359405 7.667261 2.444345 0.000000 2.795594 1.801317 4.116588 2.797510 3.858227 6.647739 2.468943 4.714090 4.713902 8.132212 6.057166 6.057018 1.416577 2.817233 9.085514 8.775385 0.000000 4.615452 4.098202 1.807620 2.797966 3.819170 6.571814 2.456405 4.661974 4.662183 8.049356 5.987881 5.988043 2.808817 1.406370 8.665843 9.025503 2.437070 0.000000 4.117262 2.788240 2.807723 1.799357 4.359175 7.215282 2.859149 5.222805 5.222815 8.717218 6.602950 6.602956 2.454251 2.450769 9.502709 9.533257 1.416966 1.412808 0.000000 8.887563 11.809718 11.003623 12.691375 6.612503 3.838334 8.088278 6.030822 6.031276 2.460851 4.693821 4.694407 9.097390 8.674126 1.413749 2.823922 10.457406 10.079539 10.908154 0.000000 8.085405 11.247170 11.635570 12.729167 6.605847 3.837153 8.088438 6.026438 6.025980 2.460707 4.692142 4.691555 8.773099 9.017388 2.823679 1.413710 10.189032 10.390331 10.934711 2.444506 0.000000 9.081793 12.160044 11.946137 13.362608 7.206481 4.349216 8.706783 6.600996 6.600994 2.847082 5.219610 5.219608 9.558117 9.467250 2.451363 2.451489 10.958716 10.868714 11.564100 1.414156 1.414173 0.000000 3.869696 5.919564 5.838237 6.694784 2.178626 3.451605 2.742481 1.095780 3.436087 4.714854 2.176317 3.914914 3.477685 3.441035 5.506975 5.499986 4.574129 4.536653 5.026823 6.797091 6.791343 7.359713 0.000000 3.868749 5.918954 5.838902 6.694801 2.178626 3.451606 2.742484 3.436086 1.095780 4.714854 3.914914 2.176317 3.477223 3.441517 5.507863 5.499095 4.573786 4.537029 5.026839 6.797806 6.790624 7.359711 4.343260 0.000000 5.421110 8.098410 7.938604 9.096720 3.445742 2.176339 4.707222 2.175486 3.914763 2.744632 1.095621 3.431804 5.537304 5.462100 3.460635 3.460902 6.824588 6.753309 7.362236 4.557679 4.557775 5.021560 2.503048 5.010534 0.000000 5.420435 8.097965 7.939092 9.096733 3.445742 2.176340 4.707224 3.914762 2.175485 2.744631 3.431803 1.095621 5.537015 5.462404 3.462045 3.459487 6.824360 6.753561 7.362247 4.558744 4.556704 5.021555 5.010534 2.503049 4.337801 0.000000 4.956304 5.711732 2.878135 4.964298 2.709116 4.956869 2.170580 3.408824 3.409311 6.340931 4.485809 4.486180 3.422225 1.093211 6.747215 7.491934 3.910416 2.166355 3.436550 8.149362 8.775860 9.068675 3.555366 3.556183 5.263222 5.263773 0.000000 7.758900 10.381701 8.940065 10.867881 5.033166 2.743378 6.411161 4.559464 4.560535 2.177755 3.460900 3.462311 7.592266 6.775243 1.096130 3.437196 8.864623 8.162872 9.123171 2.179949 3.919809 3.444250 5.337510 5.339130 3.585542 3.587947 6.131402 0.000000 6.001480 9.205442 10.263098 10.945925 5.017484 2.740398 6.411370 4.549040 4.547966 2.177547 3.456777 3.455365 6.880964 7.529101 3.437016 1.096068 8.290821 8.827724 9.179293 3.919989 2.180166 3.444474 5.324377 5.322754 3.585711 3.583303 7.511632 4.341556 0.000000 9.820591 12.656205 11.439539 13.341063 7.372345 4.713850 8.811541 6.797126 6.797842 3.450528 5.505622 5.506507 9.903935 9.264934 2.176695 3.919837 11.230479 10.658875 11.579874 1.095926 3.439228 2.180127 7.525500 7.526645 5.334018 5.335631 8.638079 2.506678 5.015904 0.000000 8.498855 11.709484 12.502253 13.404932 7.361713 4.712122 8.811791 6.790192 6.789472 3.450326 5.503058 5.502172 9.369168 9.830508 3.919572 2.176511 10.782820 11.177007 11.624322 3.439205 1.095903 2.180124 7.516248 7.515098 5.334142 5.332523 9.668192 5.015701 2.506866 4.347374 0.000000 10.130407 13.231634 13.011348 14.458327 8.302307 5.445044 9.802612 7.680590 7.680587 3.942911 6.290337 6.290334 10.646354 10.554585 3.444910 3.444991 12.049202 11.957380 12.659876 2.181653 2.181669 1.095829 8.412965 8.412961 6.028512 6.028505 10.136090 4.350218 4.350449 2.514104 2.514112 0.000000 0.4768857 0.0791502 0.0695737 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= 247 248 248 248 248 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 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= 14196 NPrTT= 69866 LenC2= 10883 LenP2D= 33372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2530.53862486836 -2530.60314403803 -0.064519169667 -2530.73432429489 -0.131180256861 -2530.36970913060 0.364615164287 -2530.80661744849 -0.436908317895 -2530.83777259376 -0.031155145265 -2530.84002648039 -0.002253886631 -2530.84037689471 -0.000350414322 -2530.84038388287 -0.000006988159 -2530.84038644306 -0.000002560193 -2530.84047782351 -0.000091380448 -2530.84047852525 -0.000000701736 -2530.84047823167 0.000000293583 -2530.84047864273 -0.000000411063 -2530.84047865032 -0.000000007589 -2530.84047865075 -0.000000000437 -2530.84047865086 -0.000000000108 -2530.84047865090 -0.000000000035 -2530.84047865 18 2.523554814489e+03 -1.020426409517e+04 3.036132741628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09043420e+00 -2.87201537e-01 -7.16163671e-05 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 17 17 17 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 -0.025804702 0.043395387 0.000007828 0.026895544 0.042863943 0.000008396 0.020231940 -0.044945446 -0.000007391 0.050837782 -0.001074850 -0.000000323 0.005849782 -0.002171178 -0.000008775 -0.007667795 0.000178029 -0.000006588 -0.001506781 -0.001353533 0.000006784 0.003205833 -0.000340822 0.006012422 0.003213258 -0.000331974 -0.006006255 0.007779936 -0.000114182 0.000002012 -0.002425746 0.000011446 0.006406366 -0.002434326 0.000016345 -0.006400323 0.013745743 -0.030609506 -0.000005605 -0.003171796 -0.002265562 -0.000004374 0.001431588 -0.005766223 0.000000842 0.001795053 0.005937322 -0.000000495 -0.016742843 -0.027064784 -0.000007478 -0.016385070 0.023704426 0.000004000 -0.032318835 -0.000223475 0.000001077 -0.005980550 -0.009072770 -0.000002043 -0.005677761 0.009251066 -0.000004024 -0.010683178 0.000176959 0.000004618 0.002599703 -0.000099938 0.003070931 0.002599657 -0.000099358 -0.003071265 -0.002473551 -0.000024954 0.002779671 -0.002472897 -0.000023264 -0.002780546 0.000181120 0.000195149 0.000000851 0.002796265 -0.003738303 0.000000097 0.002814512 0.003479046 0.000000258 -0.002637824 -0.004075687 -0.000000205 -0.002484804 0.004109258 0.000000927 -0.005109259 0.000077432 -0.000001388 0.050837782 0.012542202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2530.86293516020 -2530.86298658557 -0.000051425372 -2530.86298163031 0.000004955262 -2530.86298976213 -0.000008131819 -2530.86298991142 -0.000000149293 -2530.86299003399 -0.000000122570 -2530.86299003858 -0.000000004596 -2530.86299003928 -0.000000000698 -2530.86299003942 -0.000000000136 -2530.86299003945 -0.000000000035 -2530.86299004 10 2.522067109290e+03 -1.010635608254e+04 2.988017250494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729894 -100.729349 -100.726865 -100.725035 -10.006649 -10.006038 -10.000107 -10.000082 -9.961039 -9.948438 -9.937033 -9.929198 -9.924271 -9.922139 -9.922123 -9.918913 -9.918900 -9.913538 -9.913364 -9.912940 -9.912808 -9.912613 -9.208698 -9.208183 -9.205761 -9.203907 -7.035221 -7.034705 -7.032021 -7.030171 -7.020602 -7.020109 -7.019663 -7.019126 -7.017671 -7.017010 -7.015985 -7.014982 -0.870953 -0.827912 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0.23608 0.50816 0.20683 0.51501 0.24129 0.51477 0.23929 0.51577 0.25605 0.51572 0.25570 0.51568 0.25391 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 Cl Cl Cl 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 0.028278 0.041694 0.005297 0.052309 0.273084 0.265627 0.441198 -0.347852 -0.347831 0.266054 -0.366808 -0.366804 -0.348039 -0.392470 -0.384700 -0.383108 -0.027200 -0.081355 -0.105065 -0.218082 -0.217847 -0.238638 0.245539 0.245539 0.249696 0.249696 0.285001 0.243693 0.245937 0.228178 0.228573 0.230409 0.00000 -1.31709377e+00 -3.57054351e-01 -1.42760780e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3477 -0.9075 -0.0004 3.4686 -155.1432 -152.8977 -151.9414 -0.3998 -0.0002 -0.0085 -1.8158 0.4297 1.3861 -0.3998 -0.0002 -0.0085 -549.3473 -35.2613 -0.0281 -158.6908 -3.1939 -0.0131 -109.4796 -10.6306 -0.0107 0.0200 -15856.6369 -2275.3038 -391.4154 42.6900 -0.1753 -10.2645 -0.1288 -0.2235 -0.1715 -3042.4515 -2966.9408 -485.4789 -0.1611 -0.0714 -3.8270 0 -2530.86299 7.541E-9 2.073E-4 -1.3499831,0.319488,1.030495,-0.297247,-0.0001807,-0.006329 C01 [X(C18H10Cl4)] -1.3170938 -0.3570544 -0.0001428 @ 0.000062796 0.000256135 0.000000257 -0.000457822 -0.000104243 0.000000006 0.000060128 -0.000032509 0.000000019 -0.000425255 -0.000209086 -0.000000137 0.000043117 -0.000125340 -0.000000504 0.000070146 0.000040579 0.000000090 -0.000522699 0.000605998 0.000000037 0.000070238 -0.000034616 -0.000001765 0.000069950 -0.000031896 0.000001748 -0.000055877 -0.000056028 -0.000000101 -0.000068963 0.000008740 -0.000030755 -0.000068645 0.000019411 0.000030751 0.000868535 -0.000537201 -0.000001191 0.000187129 -0.000692463 0.000001332 0.000061235 -0.000007773 0.000005487 0.000060814 0.000022536 -0.000005384 -0.000383400 0.000579551 -0.000000201 -0.000091270 0.000640781 0.000000253 0.000458573 -0.000440824 0.000000100 0.000001223 0.000061503 0.000000032 0.000000613 -0.000062253 -0.000000221 0.000049274 0.000000184 0.000000074 -0.000028142 0.000006921 -0.000045928 -0.000028235 0.000006478 0.000046027 0.000017586 0.000007488 -0.000032680 0.000017629 0.000006851 0.000032669 0.000036323 0.000066542 -0.000000090 -0.000041944 0.000049538 -0.000000221 -0.000039649 -0.000046424 0.000000303 0.000012396 0.000032698 -0.000000210 0.000011489 -0.000031481 0.000000111 0.000052709 0.000000199 0.000000092 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000184913 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H10Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.00459999999975 0 1 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17020.inp" -scrdir="/scratch/" chk=000184913-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 000184913 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 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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| 0.000866 0.000207 0.007652 0.001808 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.214386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.4087818534 272 616 272 93 93 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 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.225509 0.000000 6.422474 5.586591 0.000000 5.580066 3.217439 3.258320 0.000000 3.118116 5.353962 5.274077 6.158441 0.000000 5.117863 7.971654 7.803201 9.014130 2.857289 0.000000 2.786048 4.126610 4.102206 4.658503 1.500439 4.357569 0.000000 3.719576 6.116593 6.006819 6.984778 1.417145 2.461979 2.533374 0.000000 3.719015 6.116258 6.007189 6.984788 1.417146 2.461979 2.533377 2.441935 0.000000 6.431328 9.402046 9.212280 10.515919 4.359413 1.502134 5.859701 3.839336 3.839335 0.000000 4.685894 7.391438 7.239703 8.377547 2.455333 1.418956 3.830736 1.411874 2.819145 2.539881 0.000000 4.685445 7.391158 7.240009 8.377554 2.455331 1.418957 3.830736 2.819143 1.411872 2.539881 2.438306 0.000000 1.806635 2.798503 4.615929 4.115746 2.559576 5.269732 1.418067 3.442685 3.442421 6.742238 4.724637 4.724441 0.000000 4.094586 4.618549 2.768074 4.110958 2.517096 5.187561 1.414965 3.385680 3.385960 6.655299 4.649385 4.649588 2.429513 0.000000 7.652132 10.484434 9.609466 11.282810 5.230516 2.538652 6.694115 4.694457 4.695045 1.419511 3.419222 3.420031 7.743021 7.260382 0.000000 6.703900 9.846578 10.327106 11.325371 5.222208 2.537046 6.694402 4.688942 4.688351 1.419542 3.417063 3.416254 7.359405 7.667261 2.444345 0.000000 2.795595 1.801317 4.116588 2.797510 3.858226 6.647739 2.468943 4.714089 4.713901 8.132211 6.057166 6.057017 1.416577 2.817232 9.085514 8.775385 0.000000 4.615452 4.098201 1.807619 2.797966 3.819169 6.571814 2.456405 4.661973 4.662183 8.049356 5.987880 5.988042 2.808817 1.406370 8.665844 9.025503 2.437070 0.000000 4.117263 2.788239 2.807723 1.799357 4.359175 7.215282 2.859149 5.222805 5.222815 8.717218 6.602950 6.602956 2.454251 2.450769 9.502710 9.533257 1.416965 1.412808 0.000000 8.887563 11.809718 11.003623 12.691375 6.612503 3.838334 8.088277 6.030822 6.031276 2.460851 4.693821 4.694407 9.097389 8.674125 1.413748 2.823921 10.457406 10.079539 10.908154 0.000000 8.085405 11.247170 11.635569 12.729167 6.605847 3.837153 8.088438 6.026438 6.025980 2.460708 4.692142 4.691555 8.773099 9.017388 2.823678 1.413709 10.189031 10.390331 10.934711 2.444506 0.000000 9.081794 12.160044 11.946136 13.362608 7.206482 4.349216 8.706784 6.600997 6.600994 2.847083 5.219610 5.219609 9.558117 9.467250 2.451362 2.451489 10.958716 10.868714 11.564100 1.414156 1.414174 0.000000 3.869696 5.919563 5.838236 6.694783 2.178626 3.451606 2.742481 1.095780 3.436087 4.714855 2.176317 3.914914 3.477684 3.441034 5.506976 5.499987 4.574128 4.536653 5.026822 6.797091 6.791343 7.359714 0.000000 3.868749 5.918954 5.838901 6.694801 2.178626 3.451606 2.742484 3.436087 1.095780 4.714854 3.914915 2.176316 3.477223 3.441517 5.507864 5.499095 4.573786 4.537029 5.026840 6.797806 6.790623 7.359711 4.343260 0.000000 5.421110 8.098410 7.938604 9.096720 3.445742 2.176339 4.707222 2.175486 3.914763 2.744632 1.095621 3.431803 5.537303 5.462101 3.460635 3.460901 6.824588 6.753309 7.362236 4.557679 4.557775 5.021560 2.503049 5.010534 0.000000 5.420435 8.097965 7.939092 9.096733 3.445742 2.176340 4.707224 3.914762 2.175485 2.744631 3.431803 1.095622 5.537014 5.462404 3.462046 3.459487 6.824359 6.753561 7.362248 4.558744 4.556704 5.021555 5.010534 2.503049 4.337801 0.000000 4.956304 5.711731 2.878134 4.964298 2.709117 4.956869 2.170580 3.408825 3.409312 6.340931 4.485810 4.486180 3.422225 1.093211 6.747216 7.491935 3.910415 2.166354 3.436550 8.149363 8.775860 9.068675 3.555365 3.556184 5.263222 5.263773 0.000000 7.758900 10.381701 8.940065 10.867880 5.033166 2.743378 6.411161 4.559465 4.560535 2.177755 3.460899 3.462311 7.592266 6.775243 1.096131 3.437195 8.864622 8.162871 9.123171 2.179949 3.919809 3.444250 5.337510 5.339129 3.585541 3.587947 6.131402 0.000000 6.001480 9.205442 10.263097 10.945926 5.017484 2.740398 6.411370 4.549040 4.547966 2.177547 3.456777 3.455365 6.880963 7.529100 3.437015 1.096068 8.290821 8.827724 9.179294 3.919989 2.180165 3.444474 5.324377 5.322754 3.585711 3.583303 7.511632 4.341555 0.000000 9.820591 12.656205 11.439539 13.341063 7.372346 4.713849 8.811541 6.797126 6.797842 3.450528 5.505622 5.506508 9.903934 9.264934 2.176694 3.919837 11.230479 10.658875 11.579874 1.095926 3.439228 2.180126 7.525500 7.526645 5.334017 5.335631 8.638079 2.506678 5.015903 0.000000 8.498856 11.709484 12.502253 13.404932 7.361713 4.712123 8.811791 6.790193 6.789473 3.450327 5.503059 5.502172 9.369168 9.830508 3.919572 2.176512 10.782820 11.177008 11.624322 3.439205 1.095904 2.180125 7.516249 7.515098 5.334142 5.332524 9.668192 5.015701 2.506866 4.347374 0.000000 10.130407 13.231635 13.011348 14.458327 8.302307 5.445045 9.802612 7.680591 7.680587 3.942912 6.290337 6.290335 10.646354 10.554585 3.444910 3.444991 12.049202 11.957380 12.659876 2.181653 2.181669 1.095829 8.412965 8.412961 6.028511 6.028506 10.136091 4.350219 4.350449 2.514104 2.514113 0.000000 C18H10Cl4 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 0 358.00459999999975 AuxInfo=1/0/N:22,20,21,15,16,11,12,8,9,14,10,6,5,7,18,13,19,17,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s5;s6;s6s8;s6s9;s1s7;s7;s10;s10;s2s13;s3s14;s4s17s18;s15;s16;s20s21;s8;s9;s11;s12;s14;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4768858 0.0791502 0.0695737 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= 14196 NPrTT= 69866 LenC2= 10883 LenP2D= 33372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 248 248 248 248 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2530.59557166013 -2530.64550104327 -0.049929383142 -2530.74730835810 -0.101807314830 -2530.50528362689 0.242024731207 -2530.84127668239 -0.335993055496 -2530.86003052217 -0.018753839781 -2530.86239262651 -0.002362104340 -2530.86278811664 -0.000395490124 -2530.86279672766 -0.000008611019 -2530.86279948857 -0.000002760911 -2530.86298931993 -0.000189831359 -2530.86298983983 -0.000000519906 -2530.86298956030 0.000000279534 -2530.86299002001 -0.000000459716 -2530.86299003234 -0.000000012330 -2530.86299003324 -0.000000000897 -2530.86299003335 -0.000000000111 -2530.86299003330 0.000000000051 -2530.86299003334 -0.000000000038 -2530.86299003 19 2.522067114918e+03 -1.010635618443e+04 2.988017297622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445742. 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= 37128 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= 1.68D-14 1.01D-09 XBig12= 6.13D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.68D-14 1.01D-09 XBig12= 9.42D+01 1.70D+00. 96 vectors produced by pass 2 Test12= 1.68D-14 1.01D-09 XBig12= 7.89D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.68D-14 1.01D-09 XBig12= 1.62D-03 4.88D-03. 90 vectors produced by pass 4 Test12= 1.68D-14 1.01D-09 XBig12= 8.76D-07 9.11D-05. 27 vectors produced by pass 5 Test12= 1.68D-14 1.01D-09 XBig12= 1.32D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 1.68D-14 1.01D-09 XBig12= 2.12D-14 1.29D-08. 1 vectors produced by pass 7 Test12= 1.68D-14 1.01D-09 XBig12= 5.30D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.773 9.293 223.992 -0.003 -0.008 122.943 573.261 18.740 455.711 -0.002 -0.041 234.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2867.300S 2017-10-11T07:35:44.000+02:00 -100.72989 -100.72935 -100.72686 -100.72504 -10.00665 -10.00604 -10.00011 -10.00008 -9.96104 -9.94844 -9.93703 -9.92920 -9.92427 -9.92214 -9.92212 -9.91891 -9.91890 -9.91354 -9.91336 -9.91294 -9.91281 -9.91261 -9.20870 -9.20818 -9.20576 -9.20391 -7.03522 -7.03470 -7.03202 -7.03017 -7.02060 -7.02011 -7.01966 -7.01913 -7.01767 -7.01701 -7.01598 -7.01498 -0.87095 -0.82791 -0.81423 -0.79885 -0.78589 -0.78035 -0.76847 -0.72655 -0.69559 -0.68912 -0.68103 -0.68030 -0.65787 -0.59396 -0.57494 -0.56264 -0.55425 -0.55120 -0.52761 -0.49023 -0.48404 -0.47705 -0.45348 -0.43239 -0.42877 -0.42366 -0.41673 -0.40974 -0.40550 -0.40255 -0.39711 -0.38605 -0.37898 -0.37539 -0.37311 -0.34698 -0.33869 -0.33497 -0.33397 -0.32548 -0.31420 -0.30793 -0.30603 -0.30302 -0.30226 -0.29726 -0.28677 -0.28372 -0.26923 -0.24422 -0.24096 -0.23517 -0.23483 -0.23209 -0.22955 -0.08665 -0.07978 -0.07633 -0.05584 -0.05527 -0.04442 -0.03812 -0.03383 0.00144 0.00802 0.05633 0.07810 0.08016 0.08928 0.08956 0.11066 0.12483 0.12938 0.13562 0.14136 0.14584 0.14821 0.15295 0.15367 0.16686 0.18013 0.19230 0.19301 0.19696 0.20438 0.20617 0.22599 0.23245 0.24615 0.24944 0.25264 0.26656 0.27509 0.28078 0.28117 0.29272 0.29622 0.29935 0.30144 0.30807 0.32424 0.33291 0.33766 0.33807 0.33810 0.34580 0.35108 0.35210 0.35383 0.35647 0.35701 0.36294 0.36938 0.38005 0.38498 0.38506 0.39332 0.39510 0.40711 0.40926 0.41006 0.41557 0.41631 0.42626 0.43971 0.44559 0.45734 0.46682 0.47870 0.48070 0.49177 0.49586 0.49705 0.51436 0.52207 0.53235 0.54450 0.56131 0.56956 0.57427 0.59836 0.60039 0.60974 0.61719 0.63084 0.63189 0.63505 0.64491 0.65076 0.66066 0.66414 0.67163 0.67347 0.67990 0.70565 0.71691 0.72277 0.73059 0.74893 0.76331 0.76938 0.78974 0.80733 0.81002 0.82612 0.87674 0.88747 0.90684 0.91382 0.91892 0.92550 0.93518 0.95399 0.96110 0.96901 0.98701 1.01165 1.01913 1.03227 1.03781 1.09077 1.11171 1.13199 1.13620 1.15078 1.16691 1.17901 1.20556 1.23121 1.23564 1.26362 1.30867 1.34956 1.36321 1.47932 1.50847 5.81830 5.82786 5.85215 5.85867 5.86277 5.87513 5.88612 5.88707 5.89805 5.90745 5.92398 5.98479 8.65591 8.81351 8.88928 8.94395 22.21413 22.33955 22.44343 22.50692 22.53060 22.54507 22.55542 22.56031 22.61447 22.63039 22.63796 22.65602 22.66504 22.67160 22.68822 22.76195 22.77106 22.78110 217.54229 217.71976 217.80731 217.85998 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 Cl Cl Cl 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 0.028277 0.041694 0.005297 0.052308 0.273075 0.265627 0.441189 -0.347849 -0.347828 0.266052 -0.366807 -0.366804 -0.348032 -0.392465 -0.384705 -0.383102 -0.027206 -0.081358 -0.105056 -0.218080 -0.217849 -0.238639 0.245539 0.245539 0.249696 0.249696 0.285000 0.243694 0.245935 0.228178 0.228573 0.230409 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 Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.028277 0.041694 0.005297 0.052308 0.273075 0.265627 0.441189 -0.102310 -0.102290 0.266052 -0.117111 -0.117108 -0.348032 -0.107465 -0.141011 -0.137166 -0.027206 -0.081358 -0.105056 0.010098 0.010724 -0.008229 0.00000 -1.31618062e+00 3.60454907e-01 1.42522685e-04 3.61772948e+02 9.29315690e+00 2.23991719e+02 -2.99384860e-03 -7.89522906e-03 1.22943307e+02 -69.1152 -23.3057 -3.1850 -2.3017 -0.0021 -0.0011 -0.0008 7.3307 22.0709 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 -69.1152 -23.2140 22.0400 32.4501 67.5153 77.1347 79.9490 100.0214 142.8528 193.2851 208.5379 209.4560 212.6356 213.9686 257.0113 295.4825 314.2739 330.2680 360.2024 378.9462 391.2468 395.2390 397.5117 507.7297 514.9216 532.4782 539.0120 585.8691 595.2772 613.1008 617.7481 645.2440 652.8525 705.6521 733.6639 737.3524 747.4656 769.6391 780.0381 829.5954 842.6880 847.7170 853.1344 884.4415 919.8358 957.2201 971.8612 973.7265 986.8607 995.1772 995.5345 1006.1201 1023.1573 1042.0027 1076.9160 1100.2301 1110.5427 1167.6473 1172.3715 1186.9621 1191.7185 1266.4850 1286.9619 1298.2817 1309.8382 1320.2753 1339.3073 1341.3922 1367.8364 1394.2259 1401.0469 1427.8134 1473.8366 1510.4284 1526.4979 1558.4543 1572.3507 1583.0876 1609.9732 1622.3522 3122.6151 3128.2021 3131.0761 3132.1833 3140.0769 3149.3095 3151.3864 3156.8580 3164.3616 3172.6648 3.7733 4.2592 8.2649 10.2925 9.0644 30.4797 6.7486 6.7719 10.7312 21.1670 8.4154 22.6124 6.9922 18.7907 6.1827 4.2960 22.7654 18.6736 9.4053 6.0839 4.0763 4.0821 2.9116 7.5615 5.6210 3.7311 4.6177 10.7809 3.4172 8.2892 5.1339 8.0516 7.9404 1.7248 6.5719 5.3862 4.4190 1.9689 8.0237 7.8738 1.7058 1.2447 1.2394 1.4519 1.4009 1.3389 1.3766 1.3810 6.2229 6.9044 1.3094 7.2362 2.9690 1.9933 1.6036 4.4097 1.4065 1.8597 1.0530 1.1155 1.1110 3.8158 2.9571 1.2659 1.3714 5.6410 5.4962 9.1523 6.7559 3.3811 4.0099 2.2065 2.2657 3.2580 10.2086 7.2307 8.1945 6.0046 6.1941 6.6530 1.0845 1.0878 1.0878 1.0880 1.0925 1.0968 1.0967 1.0979 1.1018 1.0930 0.0106 0.0014 0.0024 0.0064 0.0243 0.1068 0.0254 0.0399 0.1290 0.4659 0.2156 0.5845 0.1863 0.5069 0.2406 0.2210 1.3248 1.2001 0.7190 0.5147 0.3676 0.3757 0.2711 1.1485 0.8781 0.6233 0.7904 2.1803 0.7134 1.8358 1.1543 1.9751 1.9940 0.5060 2.0842 1.7254 1.4546 0.6871 2.8764 3.1928 0.7137 0.5270 0.5315 0.6691 0.6984 0.7228 0.7661 0.7715 3.5707 4.0288 0.7646 4.3158 1.8313 1.2752 1.0958 3.1451 1.0220 1.4939 0.8527 0.9260 0.9297 3.6061 2.8857 1.2572 1.3863 5.7934 5.8087 9.7027 7.4474 3.8724 4.6376 2.6503 2.8997 4.3793 14.0155 10.3471 11.9363 8.8663 9.4595 10.3171 6.2305 6.2715 6.2831 6.2887 6.3469 6.4095 6.4170 6.4465 6.5003 6.4824 0.0010 0.0035 0.0139 0.0011 0.0296 0.0120 0.0234 0.4582 0.1815 0.0156 0.9339 0.0388 0.5083 0.0091 0.7244 0.0954 0.0166 0.3611 4.0883 0.1721 0.0002 0.0214 0.0052 12.0623 0.2632 16.2615 0.5072 21.7436 30.7602 0.2935 4.4973 0.0972 35.8383 54.4434 10.6896 0.0644 2.2913 47.4444 48.1236 2.4511 25.0879 0.0028 0.0003 14.8057 1.3894 0.3776 0.0401 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