Gaussian 09 GINC-KIMIK2022 CBGUSER 000177587 EM64L-G09RevD.01 14-Sep-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 265.67719999999986 0 1 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26440.inp" -scrdir="/scratch/" chk=000177587.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177587 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 16 17 17 18 15 7 9 4 7 9 16 18 7 10 11 9 12 16 13 19 14 20 17 21 15 22 15 23 24 18 25 26 1.721 1.7148 1.7153 1.384 1.3153 1.316 1.3519 1.352 1.4424 1.3948 1.3949 1.4416 1.3897 1.3846 1.3949 1.0873 1.3948 1.0857 1.3904 1.087 1.3949 1.087 1.3947 1.0872 1.0847 1.3856 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 3 16 7 7 10 2 2 3 9 9 12 2 2 4 6 6 13 6 6 14 8 8 17 10 10 15 11 11 15 1 1 13 5 5 8 12 12 18 5 5 17 2 3 4 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 9 7 9 18 10 11 11 3 6 6 12 16 16 4 8 8 13 19 19 14 20 20 17 21 21 15 22 22 15 23 23 13 14 14 8 24 24 18 25 25 17 26 26 86.893 111.7359 111.7511 116.3598 119.9977 119.9983 120.004 114.8394 119.4179 125.7426 120.9835 120.9995 118.017 114.7807 119.4639 125.7554 119.9952 121.3312 118.6733 119.994 123.5611 116.4272 119.6824 121.3998 118.9176 120.0015 119.2077 120.7907 120.0045 119.2463 120.7484 120.0037 119.9957 120.0007 123.9929 112.1795 123.8139 117.906 121.0222 121.0717 124.0419 115.1748 120.7833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 4 4 3 3 18 18 16 16 10 10 11 11 7 7 11 11 7 7 10 10 12 12 16 16 9 9 16 16 9 9 12 12 6 6 19 19 6 6 20 20 8 8 21 21 10 10 22 22 11 11 23 23 12 12 25 25 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 7 7 9 9 4 7 7 9 9 16 16 18 18 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 3 6 4 8 9 2 6 2 8 8 24 17 26 2 3 2 3 13 19 13 19 14 20 14 20 2 4 2 4 17 21 17 21 5 24 5 24 15 22 15 22 15 23 15 23 18 25 18 25 1 14 1 14 1 13 1 13 5 26 5 26 -0.0059 -179.8555 -0.0023 -179.9954 -0.0138 0.0123 179.8509 0.0095 -179.9979 0.0026 178.6952 -0.0079 179.9847 160.0043 -19.8275 -19.9684 160.1998 -179.9637 -0.1596 0.009 179.8131 179.9744 -1.6112 0.0017 178.4161 -160.0049 20.0028 20.0096 -159.9827 -179.9887 0.1708 -0.0028 -179.8432 179.9885 1.4457 0.0026 -178.5403 -0.0144 179.9475 -179.8237 0.1382 -0.007 179.6796 -178.5316 1.155 -0.002 -179.9597 179.8424 -0.1153 179.9767 0.009 0.0155 -179.9523 -179.9661 0.0017 0.3521 -179.6802 0.0077 -179.9845 179.9654 -0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7241 LenP2D= 23311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.64D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.01334 0.01777 0.01935 0.01962 0.02025 0.02154 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02221 0.02238 0.02249 0.02269 0.02297 0.02316 0.02333 0.02667 0.04443 0.15075 0.15884 0.16000 0.16000 0.16000 0.16004 0.16007 0.16056 0.16087 0.21980 0.22023 0.23047 0.23294 0.23522 0.24337 0.24999 0.25000 0.25003 0.25010 0.25164 0.26379 0.31181 0.33279 0.33449 0.35130 0.35149 0.35164 0.35228 0.35343 0.35406 0.35493 0.35606 0.39314 0.40954 0.42279 0.42728 0.43808 0.45083 0.46339 0.46480 0.46513 0.47295 0.47511 0.48894 0.50589 0.53801 0.55449 0.58462 0.59254 RFO step: Lambda=-4.79606318D-07. 1 2 3 0.00196728 0.00000184 0.00000000 0.00000128 0.00000039 0.00000039 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 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 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 3.43501 3.47689 3.47248 2.62801 2.53345 2.53276 2.57176 2.58295 2.76641 2.69345 2.68626 2.76381 2.69184 2.68977 2.65836 2.06700 2.66300 2.07108 2.65880 2.06728 2.66592 2.06637 2.66315 2.06622 2.07433 2.67586 2.06767 2.07028 1.48329 1.99132 1.99050 2.05039 2.07481 2.13154 2.07684 1.97878 2.14489 2.15952 2.09191 2.13712 2.05415 1.98089 2.14591 2.15639 2.10578 2.07346 2.10395 2.10831 2.10017 2.07471 2.07650 2.07861 2.12808 2.07624 2.10576 2.10118 2.07388 2.10625 2.10305 2.07946 2.07840 2.12532 2.16047 2.01632 2.10640 2.07674 2.10962 2.09682 2.14812 2.02148 2.11359 -0.00045 3.14105 -0.00008 3.14118 -0.00095 0.00087 -3.14062 0.00057 -3.14068 0.00079 3.14153 0.00086 3.14138 -3.13441 0.00707 0.00681 -3.13489 3.14008 -0.00131 -0.00114 3.14065 -3.13994 0.00210 0.00127 -3.13987 -3.14130 -0.00007 0.00068 -3.14128 -3.14032 0.00114 0.00090 -3.14082 3.13955 -0.00115 -0.00167 3.14082 0.00009 -3.14140 3.14148 -0.00001 -0.00034 3.14150 3.14081 -0.00053 0.00060 -3.14141 -3.14086 0.00032 -3.14122 0.00088 0.00027 -3.14081 3.14135 -0.00076 -0.00049 3.14059 -0.00156 3.14116 3.14044 -0.00002 0.00020 -0.00004 -0.00001 0.00008 0.00022 0.00018 -0.00007 0.00000 -0.00002 0.00006 0.00006 -0.00001 0.00008 0.00007 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00009 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00011 -0.00007 0.00003 -0.00002 -0.00001 -0.00004 0.00011 -0.00007 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00006 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00033 -0.00051 -0.00047 0.00030 0.00028 0.00026 0.00007 0.00004 0.00009 0.00000 0.00005 0.00013 0.00003 0.00006 0.00001 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00008 0.00003 0.00009 0.00004 0.00003 0.00006 0.00002 0.00002 0.00011 -0.00021 -0.00018 0.00000 0.00001 0.00003 -0.00005 0.00014 0.00015 -0.00030 -0.00003 -0.00001 0.00004 0.00012 0.00019 -0.00031 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00011 -0.00008 -0.00003 0.00011 -0.00006 -0.00006 0.00011 0.00008 -0.00019 -0.00003 0.00007 -0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00036 0.00012 -0.00033 -0.00006 0.00004 -0.00031 -0.00007 0.00025 -0.00003 -0.00008 -0.00001 -0.00001 0.00004 -0.00152 -0.00178 -0.00162 -0.00189 -0.00004 -0.00003 0.00006 0.00007 0.00003 -0.00003 -0.00008 -0.00013 0.00098 0.00127 0.00111 0.00141 0.00008 0.00005 -0.00005 -0.00008 -0.00003 -0.00010 0.00011 0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00004 -0.00002 0.00010 0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00005 0.00008 0.00006 0.00000 0.00001 -0.00004 0.00059 -0.00015 -0.00010 0.00008 0.00030 0.00023 -0.00015 -0.00003 -0.00009 0.00015 0.00011 -0.00008 0.00015 0.00011 -0.00008 -0.00002 -0.00007 0.00001 -0.00010 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00026 0.00003 0.00006 -0.00003 0.00011 -0.00010 -0.00001 -0.00017 0.00038 -0.00021 0.00014 -0.00009 -0.00005 -0.00018 0.00037 -0.00019 -0.00005 -0.00023 0.00027 0.00007 -0.00025 0.00018 -0.00009 -0.00025 0.00034 -0.00007 0.00015 -0.00008 -0.00019 0.00022 -0.00003 -0.00014 -0.00011 0.00025 0.00008 0.00012 -0.00020 0.00010 0.00009 -0.00019 -0.00001 0.00007 -0.00007 0.00029 -0.00012 0.00028 0.00007 0.00101 -0.00078 -0.00036 -0.00077 -0.00056 -0.00025 0.00093 -0.00023 0.00080 0.00048 0.00002 0.00039 -0.00006 0.00003 -0.00003 0.00011 0.00005 0.00005 0.00000 -0.00003 -0.00009 -0.00310 -0.00333 -0.00333 -0.00355 -0.00031 -0.00033 -0.00009 -0.00011 0.00063 -0.00061 0.00041 -0.00083 -0.00011 -0.00009 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00003 -0.00035 -0.00028 -0.00033 -0.00026 0.00006 0.00003 0.00004 0.00000 0.00002 0.00005 -0.00001 0.00003 0.00053 -0.00055 0.00046 -0.00062 0.00026 -0.00066 -0.00057 0.00038 0.00057 0.00050 -0.00009 0.00001 0.00000 0.00015 0.00017 0.00005 0.00018 0.00017 -0.00007 0.00000 -0.00008 0.00004 -0.00005 -0.00001 0.00004 0.00002 0.00004 0.00002 0.00005 0.00007 0.00004 0.00001 0.00038 -0.00017 -0.00012 -0.00003 0.00013 -0.00007 -0.00006 -0.00003 0.00054 -0.00051 0.00011 -0.00010 0.00000 -0.00005 0.00055 -0.00050 -0.00003 -0.00020 0.00023 0.00008 -0.00029 0.00021 -0.00013 -0.00024 0.00037 0.00003 0.00007 -0.00011 -0.00008 0.00017 -0.00009 -0.00003 -0.00003 0.00006 0.00005 0.00019 -0.00025 0.00012 0.00004 -0.00016 -0.00001 0.00006 -0.00005 0.00065 -0.00001 -0.00006 0.00001 0.00106 -0.00109 -0.00043 -0.00052 -0.00059 -0.00033 0.00092 -0.00024 0.00085 -0.00104 -0.00176 -0.00123 -0.00195 -0.00001 -0.00006 0.00017 0.00012 0.00008 -0.00003 -0.00011 -0.00022 -0.00212 -0.00205 -0.00221 -0.00214 -0.00023 -0.00028 -0.00014 -0.00019 0.00061 -0.00071 0.00052 -0.00080 -0.00012 -0.00013 -0.00007 -0.00008 -0.00001 -0.00005 0.00010 0.00007 -0.00037 -0.00025 -0.00032 -0.00021 0.00005 -0.00001 0.00006 0.00000 0.00001 0.00007 0.00005 0.00011 0.00059 -0.00055 0.00047 -0.00067 3.43526 3.47622 3.47191 2.62839 2.53403 2.53326 2.57167 2.58296 2.76640 2.69360 2.68642 2.76386 2.69202 2.68994 2.65829 2.06699 2.66293 2.07113 2.65876 2.06726 2.66596 2.06639 2.66319 2.06624 2.07438 2.67594 2.06771 2.07029 1.48367 1.99114 1.99037 2.05036 2.07494 2.13148 2.07677 1.97875 2.14542 2.15901 2.09202 2.13701 2.05415 1.98084 2.14646 2.15589 2.10575 2.07326 2.10418 2.10838 2.09987 2.07493 2.07637 2.07837 2.12845 2.07628 2.10583 2.10108 2.07381 2.10641 2.10296 2.07943 2.07838 2.12538 2.16052 2.01651 2.10615 2.07686 2.10967 2.09666 2.14812 2.02153 2.11353 0.00020 3.14104 -0.00014 3.14119 0.00011 -0.00022 -3.14106 0.00005 -3.14127 0.00046 -3.14073 0.00063 -3.14096 -3.13545 0.00531 0.00558 -3.13684 3.14007 -0.00137 -0.00097 3.14077 -3.13986 0.00206 0.00117 -3.14010 3.13977 -0.00212 -0.00153 3.13977 -3.14055 0.00086 0.00076 -3.14101 3.14015 -0.00186 -0.00115 3.14003 -0.00003 -3.14153 3.14141 -0.00009 -0.00035 3.14145 3.14091 -0.00046 0.00022 3.14152 -3.14118 0.00011 -3.14117 0.00087 0.00033 -3.14081 3.14136 -0.00068 -0.00045 3.14069 -0.00097 3.14061 3.14092 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000042 0.009213 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.000745e-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 1 2 2 3 3 4 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 16 17 17 18 15 7 9 4 7 9 16 18 7 10 11 9 12 16 13 19 14 20 17 21 15 22 15 23 24 18 25 26 1.8177 1.8399 1.8376 1.3907 1.3406 1.3403 1.3609 1.3668 1.4639 1.4253 1.4215 1.4625 1.4245 1.4234 1.4067 1.0938 1.4092 1.096 1.407 1.094 1.4107 1.0935 1.4093 1.0934 1.0977 1.416 1.0942 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 7 4 3 16 7 7 10 2 2 3 9 9 12 2 2 4 6 6 13 6 6 14 8 8 17 10 10 15 11 11 15 1 1 13 5 5 8 12 12 18 5 5 17 2 3 4 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 9 7 9 18 10 11 11 3 6 6 12 16 16 4 8 8 13 19 19 14 20 20 17 21 21 15 22 22 15 23 23 13 14 14 8 24 24 18 25 25 17 26 26 84.9865 114.0941 114.0471 117.4784 118.8778 122.1283 118.9939 113.3756 122.8929 123.7315 119.8579 122.4478 117.6943 113.4967 122.9514 123.552 120.6524 118.8004 120.5472 120.797 120.3306 118.8724 118.9744 119.0956 121.93 118.96 120.6511 120.3889 118.8248 120.6792 120.496 119.1443 119.0838 121.7719 123.7857 115.5265 120.6878 118.9886 120.8725 120.139 123.0785 115.822 121.0995 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 9 9 7 7 7 4 4 3 3 18 18 16 16 10 10 11 11 7 7 11 11 7 7 10 10 12 12 16 16 9 9 16 16 9 9 12 12 6 6 19 19 6 6 20 20 8 8 21 21 10 10 22 22 11 11 23 23 12 12 25 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 7 7 9 9 4 7 7 9 9 16 16 18 18 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 3 6 4 8 9 2 6 2 8 8 24 17 26 2 3 2 3 13 19 13 19 14 20 14 20 2 4 2 4 17 21 17 21 5 24 5 24 15 22 15 22 15 23 15 23 18 25 18 25 1 14 1 14 1 13 1 13 5 26 5 -0.0257 179.9687 -0.0045 179.9765 -0.0542 0.05 -179.9444 0.0329 -179.948 0.0452 -180.0037 0.0495 -180.0119 -179.5885 0.4053 0.39 -179.6162 179.9136 -0.0751 -0.0656 179.9458 -179.9055 0.1201 0.0729 -179.9015 180.0169 -0.004 0.0391 180.0182 -179.9273 0.0651 0.0516 -179.956 179.8827 -0.0659 -0.0955 179.9558 0.0051 -179.989 179.9936 -0.0005 -0.0195 179.9947 179.9552 -0.0305 0.0342 180.0105 -179.958 0.0183 -179.9789 0.0505 0.0153 -179.9554 179.986 -0.0433 -0.0283 179.9424 -0.0893 179.9753 179.9342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.67719999999986 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.957308 0.000000 6.805811 2.562293 0.000000 8.097535 2.562475 1.383998 0.000000 11.271608 4.380829 5.949533 4.848722 0.000000 4.510621 2.729651 2.455017 3.628329 7.080611 0.000000 5.953069 1.714789 1.315277 2.234648 5.841575 1.442448 0.000000 9.595683 2.729980 3.628252 2.455028 2.416179 5.157059 3.773712 0.000000 8.261267 1.715258 2.235451 1.316013 3.723516 3.774451 2.358764 1.441585 0.000000 4.000092 3.996758 2.937641 4.289386 8.281215 1.394805 2.457220 6.192632 4.763331 0.000000 3.999912 3.031785 3.671993 4.662138 7.285281 1.394940 2.457343 5.717557 4.483565 2.416039 0.000000 10.695431 3.999742 4.305624 2.954671 2.795267 6.203028 4.773545 1.389705 2.464162 7.072810 6.928588 0.000000 2.703352 5.122308 4.323079 5.674870 9.484902 2.415892 3.735386 7.496536 6.081820 1.394894 2.789707 8.432102 0.000000 2.703153 4.410900 4.852010 5.961548 8.629067 2.415951 3.735434 7.109135 5.865267 2.789723 1.394843 8.311480 2.415876 0.000000 1.720965 5.289497 5.113206 6.385479 9.638661 2.789656 4.232104 7.892596 6.545544 2.416013 2.415911 8.979298 1.394857 1.394747 0.000000 9.965554 3.049332 4.667393 3.671401 1.351887 5.733127 4.495170 1.384640 2.459975 6.935575 5.981740 2.378291 8.139348 7.343599 8.316340 0.000000 11.959093 5.109735 5.683930 4.334212 2.417685 7.494081 6.080311 2.403748 3.731814 8.423156 8.113693 1.390363 9.767788 9.502210 10.250863 2.728651 0.000000 12.165668 5.208390 6.331078 5.066958 1.352024 7.818415 6.475394 2.727071 4.168261 8.903028 8.213136 2.378278 10.184763 9.587567 10.490825 2.297535 1.385583 0.000000 4.844264 4.361811 2.677383 4.016825 8.420996 2.169106 2.700459 6.174132 4.751518 1.087336 3.410205 6.866691 2.140915 3.876846 3.392262 7.098775 8.248191 8.887439 0.000000 4.817769 2.671006 4.016828 4.741814 6.608133 2.190719 2.738270 5.334219 4.280131 3.422391 1.085741 6.642542 3.873726 2.114818 3.374239 5.363251 7.716371 7.646885 4.342310 0.000000 10.685097 4.376204 4.048146 2.706821 3.882103 6.200386 4.776440 2.164941 2.715693 6.880323 7.111080 1.087012 8.267787 8.460747 8.970980 3.378896 2.139236 3.363219 6.512717 6.986773 0.000000 2.866437 6.084267 4.982278 6.352838 10.411422 3.395601 4.601856 8.331982 6.903362 2.146439 3.876663 9.171802 1.087031 3.406233 2.163242 9.066557 10.532562 11.040114 2.447066 4.960737 8.904767 0.000000 2.865447 4.992199 5.786960 6.805817 8.985560 3.396068 4.602441 7.702916 6.561079 3.876816 2.146922 8.974118 3.406097 1.087169 2.162813 7.760272 10.090639 10.041231 4.963989 2.409410 9.223665 4.313210 0.000000 9.365996 2.703094 4.763877 4.029984 2.027674 5.368418 4.309242 2.183022 2.751287 6.672662 5.378586 3.391671 7.767818 6.689130 7.774860 1.084743 3.809643 3.238409 6.998622 4.625601 4.323179 8.757370 6.990194 0.000000 12.843704 6.088400 6.395657 5.024923 3.390772 8.357447 6.929342 3.393827 4.619251 9.194796 9.064294 2.159015 10.562068 10.448641 11.129756 3.812247 1.083915 2.155216 8.921436 8.723204 2.474712 11.268506 11.079273 4.892224 0.000000 13.192504 6.240321 7.414349 6.140630 2.062407 8.880466 7.550497 3.811414 5.252099 9.980328 9.227699 3.374332 11.253460 10.591710 11.529449 3.261508 2.153186 1.085092 9.970652 8.615295 4.275988 12.116578 11.001331 4.085279 2.500348 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72149 -88.14783 -14.04772 -14.04610 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97440 1.00985 1.08919 0.92305 1.78395 1.80282 1.80212 0.22816 0.22684 0.22753 0.69191 0.92976 0.91371 0.53492 0.92786 0.95490 0.74104 1.22733 0.97792 1.00605 1.09056 0.84706 1.79317 1.80056 1.80489 0.21055 0.20904 0.20909 0.64578 0.74475 0.79209 0.26631 0.50889 0.77745 1.15995 0.83001 0.90493 0.77972 0.89169 1.08248 0.88978 0.04558 0.20020 0.26110 1.15995 0.83001 0.90561 0.77848 0.90609 1.07099 0.88482 0.05829 0.18805 0.25871 1.15979 0.83028 0.89558 0.73509 0.94660 1.15606 0.81947 -0.10312 0.26861 0.27467 1.17425 0.81382 0.75603 0.39464 0.90240 0.93890 0.81237 -0.18654 -0.27980 0.17766 1.17436 0.81369 0.77216 0.59166 0.95559 0.84863 0.82967 -0.05706 0.18322 0.27156 1.17423 0.81381 0.75797 0.37592 0.90984 0.94479 0.81031 -0.21652 -0.22297 0.18744 1.17434 0.81370 0.76936 0.61135 0.94839 0.85253 0.83618 -0.05796 0.15488 0.27158 1.17435 0.81397 0.75629 0.54312 0.92144 0.95569 0.75246 0.06610 0.17170 0.20757 1.17433 0.81397 0.75237 0.54834 0.93650 0.93169 0.77043 0.09043 0.08938 0.23479 1.17436 0.81397 0.76021 0.52168 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-17.7268 -34.6541 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 0 265.67719999999986 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.290406 0.000000 6.911422 2.672049 0.000000 8.246277 2.671483 1.390683 0.000000 11.885334 4.596667 6.080746 4.924383 0.000000 4.634227 2.907530 2.473876 3.686534 7.427705 0.000000 6.097711 1.839890 1.340646 2.292068 6.092634 1.463920 0.000000 9.979843 2.905044 3.683374 2.470260 2.456103 5.369858 3.934024 0.000000 8.562776 1.837559 2.291153 1.340279 3.792760 3.935022 2.484130 1.462545 0.000000 4.099629 4.210992 2.899795 4.283446 8.577814 1.425310 2.487957 6.355420 4.892971 0.000000 4.099324 3.237129 3.763517 4.811135 7.809117 1.421507 2.525299 6.058484 4.734961 2.452825 0.000000 11.002494 4.215471 4.298184 2.914883 2.845162 6.369826 4.905942 1.424462 2.498503 7.160868 7.233253 0.000000 2.791428 5.368148 4.306432 5.688614 9.860935 2.460670 3.785507 7.705974 6.245366 1.406744 2.831731 8.556314 0.000000 2.789372 4.642992 4.934633 6.100159 9.199643 2.461257 3.813008 7.464539 6.124501 2.834118 1.409200 8.619862 2.463721 0.000000 1.817726 5.522660 5.129469 6.445062 10.118068 2.816500 4.280040 8.168388 6.746546 2.427133 2.426292 9.185184 1.410747 1.409276 0.000000 10.534071 3.243677 4.815080 3.765196 1.360916 6.067224 4.742709 1.423367 2.529594 7.230191 6.468499 2.437145 8.503421 7.865701 8.761383 0.000000 12.337310 5.343394 5.700228 4.320369 2.446632 7.704355 6.243423 2.439346 3.778739 8.548852 8.481807 1.406976 9.938546 9.883285 10.519957 2.767702 0.000000 12.698532 5.457181 6.424545 5.117768 1.366838 8.123708 6.706115 2.783271 4.245737 9.138677 8.691644 2.432226 10.485677 10.099310 10.898176 2.331725 1.416006 0.000000 4.968351 4.517302 2.542279 3.902434 8.561927 2.174872 2.678842 6.209070 4.778269 1.093808 3.438692 6.815729 2.177025 3.927823 3.425853 7.253574 8.222134 8.964579 0.000000 4.952352 2.784724 4.106985 4.899821 7.169985 2.189819 2.769125 5.689739 4.518870 3.451712 1.095971 6.979578 3.927648 2.162984 3.415932 5.872423 8.127699 8.168303 4.350438 0.000000 10.820927 4.538139 3.935670 2.574659 3.938939 6.243402 4.809817 2.177461 2.702675 6.833804 7.277449 1.093956 8.240481 8.616116 9.018492 3.430042 2.191895 3.440140 6.337359 7.187828 0.000000 2.921105 6.344928 4.962238 6.350796 10.755598 3.454867 4.664479 8.518808 7.057975 2.177854 3.925155 9.259824 1.093478 3.450719 2.178674 9.407165 10.659610 11.301040 2.520136 5.021030 8.840317 0.000000 2.920167 5.236815 5.903752 6.990938 9.663995 3.454589 4.702378 8.128500 6.866613 3.927471 2.180300 9.361315 3.451614 1.093398 2.178423 8.368614 10.566477 10.659707 5.021204 2.496361 9.449493 4.349091 0.000000 9.982514 2.803362 4.916911 4.120455 2.084349 5.710882 4.539643 2.196743 2.783458 6.992464 5.883437 3.444176 8.171459 7.243440 8.260670 1.097689 3.864710 3.305805 7.180973 5.155317 4.354734 9.142502 7.635623 0.000000 13.173656 6.336338 6.391508 5.001737 3.424355 8.544295 7.081115 3.441362 4.675027 9.283167 9.409262 2.180978 10.686285 10.799062 11.357351 3.861115 1.094165 2.181311 8.856010 9.117743 2.547021 11.341275 11.526263 4.957558 0.000000 13.767373 6.502720 7.516143 6.199539 2.091163 9.207269 7.796154 3.878200 5.340442 10.233379 9.739831 3.435001 11.577812 11.144595 11.971996 3.304890 2.192684 1.095545 10.057160 9.176602 4.365759 12.396454 11.672453 4.169769 2.531276 0.000000 1.7200475 0.1138763 0.1068055 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7148 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1521.18218086802 -1521.16286445439 0.019316413636 -1521.28984952032 -0.126985065933 -1520.99261350468 0.297236015645 -1521.42858766476 -0.435974160082 -1521.44646181017 -0.017874145415 -1521.45048240663 -0.004020596454 -1521.45069324549 -0.000210838863 -1521.45070528045 -0.000012034960 -1521.45070734097 -0.000002060522 -1521.45071070000 -0.000003359025 -1521.45071062343 0.000000076569 -1521.45071061792 0.000000005505 -1521.45071094701 -0.000000329086 -1521.45071098309 -0.000000036084 -1521.45071098484 -0.000000001743 -1521.45071098495 -0.000000000116 -1521.45071098492 0.000000000037 -1521.45071098 18 1.517481388500e+03 -6.281565645955e+03 1.892564100738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27675830e-01 2.03731069e-01 3.92186416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.042986210 0.009487677 0.001913399 0.000941470 0.068364327 0.014294504 0.001310686 -0.029958053 -0.004565173 -0.004574618 -0.028960051 -0.004208399 -0.001753004 0.007035917 -0.000500982 -0.012166206 -0.005287434 -0.002079376 0.035345870 -0.006478061 -0.001785749 0.012206829 -0.011978900 -0.001094822 -0.034139658 -0.004366951 -0.001418324 0.010318199 -0.012385054 0.001575186 0.011161339 0.013669281 -0.001538616 -0.009029647 -0.025115161 0.003567568 0.003927540 -0.012004378 0.001759951 0.000369110 0.012444241 -0.001341710 -0.025704563 -0.005551466 -0.000946394 -0.009380215 0.029806789 -0.004116448 -0.002361294 -0.012095652 0.001298393 -0.018672731 0.015983366 -0.000195133 -0.005103306 -0.002833973 -0.000293435 -0.007797290 0.001709699 -0.000754854 0.006051111 -0.003765168 -0.000252605 0.004752046 -0.002510852 0.000822378 0.003324151 0.004071568 -0.000452344 0.010749807 0.002267070 -0.001353817 -0.005156539 -0.003782512 0.001051133 -0.007605296 0.002233729 0.000615669 0.068364327 0.014377803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1521.48006376968 -1521.48009836940 -0.000034599720 -1521.48008726813 0.000011101271 -1521.48009996849 -0.000012700364 -1521.48010037685 -0.000000408360 -1521.48010041076 -0.000000033903 -1521.48010041337 -0.000000002613 -1521.48010041350 -0.000000000130 -1521.48010041355 -0.000000000056 -1521.48010041352 0.000000000032 -1521.48010041 10 1.515940701825e+03 -6.204055020412e+03 1.854835177259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718330 -88.147830 -14.055638 -14.054315 -14.018184 -9.997267 -9.996795 -9.988102 -9.959662 -9.957863 -9.956411 -9.955660 -9.943287 -9.942324 -9.941138 -9.939185 -9.937046 -9.935682 -9.197338 -7.749015 -7.023096 -7.009488 -7.008893 -5.770058 -5.766817 -5.760922 -0.972439 -0.884954 -0.831939 -0.805383 -0.784713 -0.759440 -0.745052 -0.715481 -0.709466 -0.693959 -0.619404 -0.600364 -0.584898 -0.582828 -0.552492 -0.525139 -0.497100 -0.477123 -0.457537 -0.452453 -0.442946 -0.429603 -0.416729 -0.415616 -0.407603 -0.395568 -0.392999 -0.379810 -0.373402 -0.368054 -0.353882 -0.345937 -0.338767 -0.326236 -0.297740 -0.283269 -0.281092 -0.275946 -0.272657 -0.259388 -0.252514 -0.236689 -0.223088 -0.219066 -0.123589 -0.088132 -0.074530 -0.068024 -0.045474 -0.029326 -0.026202 -0.009490 0.013823 0.077029 0.081545 0.084387 0.093570 0.109478 0.118610 0.128833 0.130861 0.134740 0.142363 0.151485 0.166932 0.170829 0.177967 0.191836 0.201266 0.214727 0.224111 0.241564 0.242123 0.245057 0.252908 0.254305 0.275890 0.280059 0.291337 0.293655 0.304779 0.307141 0.311153 0.320542 0.322501 0.330629 0.337215 0.344513 0.349235 0.349885 0.360001 0.363280 0.368421 0.376483 0.378368 0.386146 0.388722 0.393078 0.395594 0.403806 0.416204 0.420484 0.425291 0.440668 0.451835 0.466945 0.468500 0.486763 0.488261 0.515146 0.520680 0.531856 0.541277 0.558608 0.578980 0.582956 0.584875 0.594095 0.600585 0.612862 0.616109 0.621636 0.631217 0.632549 0.640564 0.654021 0.675750 0.687313 0.697034 0.718668 0.757722 0.785270 0.825332 0.833044 0.863989 0.882243 0.892063 0.914757 0.922822 0.942491 0.947847 0.969441 0.973460 0.989047 1.017412 1.033793 1.084331 1.113142 1.131881 1.172096 1.182340 1.203546 1.229412 1.266489 1.287036 1.344377 1.393569 1.433353 1.466704 1.548027 5.064403 5.121875 5.241622 5.859867 5.892157 5.894315 7.479028 8.794809 22.247245 22.332915 22.461007 22.464795 22.541560 22.554725 22.562317 22.586599 22.654146 22.668410 22.674591 22.708323 22.750100 31.442608 31.501837 31.551576 191.750570 217.696475 137.016875 121.095770 22.046252 22.046163 22.046459 15.952845 15.952945 15.956586 15.954011 15.953575 15.953951 15.955819 15.954442 15.954486 15.954650 15.954512 15.954382 15.954923 21.398097 18.392656 20.479052 20.497431 20.497760 17.455691 17.459721 17.470289 1.933492 1.827522 1.794434 2.037214 2.083590 2.229187 1.858341 1.728673 1.719995 2.100332 1.779839 1.656268 1.547952 1.719775 1.759075 1.480628 1.275914 1.348764 1.540439 1.607149 1.631947 1.430393 1.377131 1.188722 1.198764 1.737497 1.878216 1.045675 1.335981 1.150356 1.787275 1.554067 1.412882 1.424284 1.574494 2.361223 1.788593 1.947911 1.356201 1.156495 1.574252 2.219090 1.611805 1.889170 1.679023 1.714543 1.611964 1.412596 2.199277 1.753932 2.657325 1.934192 2.586836 1.877650 1.807055 1.494586 1.351998 1.926222 1.363592 1.368413 1.284076 1.330312 1.568585 1.397523 1.590249 1.431397 1.411586 1.010501 1.454525 1.499400 1.475299 1.343030 1.926609 1.292676 0.937695 1.241519 1.720981 1.387234 1.787426 1.351831 2.037874 1.329518 1.356570 1.564098 1.763891 1.716027 1.944864 1.784828 2.218584 1.430972 2.063861 1.538161 2.028446 1.903506 1.524354 2.014625 2.437654 1.511878 2.373639 2.102233 2.608973 1.499993 2.290982 2.387819 2.529828 1.516960 2.251578 2.767506 1.518366 2.132931 2.442391 2.239806 2.584415 2.344102 2.636585 2.293734 2.287311 3.381084 2.393198 2.070731 2.343078 2.777344 2.053763 2.540410 2.331436 2.133757 3.206984 2.384293 2.377047 2.691962 2.535026 2.759510 2.507228 2.627219 2.721158 2.799847 2.625772 2.504982 2.763578 2.975116 2.917142 2.768342 2.832082 2.932843 3.042727 3.003832 3.504515 2.832359 3.110227 2.634545 3.159133 2.704048 2.801634 2.879788 3.389087 2.837602 3.544942 2.994350 3.608861 4.084996 13.837800 13.886920 13.859714 16.518609 16.513799 16.580848 29.826192 34.860448 57.409998 57.408609 57.410806 57.409812 57.407134 57.400147 57.400808 57.402666 57.393177 57.396506 57.397562 57.385418 57.381758 80.090207 80.069642 80.041657 495.371050 561.923015 1.515940701825D+03 PT1776.800S 2017-09-14T14:45:06.000+02:00 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 Cl S N N N C C C C C C C C C C C C C H H H H H H H H 0.011161 0.347476 -0.045441 -0.041013 0.016970 0.496286 -0.383483 0.465173 -0.374344 -0.362681 -0.342231 -0.287895 -0.204773 -0.209921 -0.168948 -0.472680 -0.185508 -0.356033 0.281506 0.246085 0.285625 0.261339 0.259659 0.262868 0.245792 0.255011 0.00000 -9.99727 -9.99679 -9.98810 -9.95966 -9.95786 -9.95641 -9.95566 -9.94329 -9.94232 -9.94114 -9.93919 -9.93705 -9.93568 -9.19734 -7.74902 -7.02310 -7.00949 -7.00889 -5.77006 -5.76682 -5.76092 -0.97244 -0.88495 -0.83194 -0.80538 -0.78471 -0.75944 -0.74505 -0.71548 -0.70947 -0.69396 -0.61940 -0.60036 -0.58490 -0.58283 -0.55249 -0.52514 -0.49710 -0.47712 -0.45754 -0.45245 -0.44295 -0.42960 -0.41673 -0.41562 -0.40760 -0.39557 -0.39300 -0.37981 -0.37340 -0.36805 -0.35388 -0.34594 -0.33877 -0.32624 -0.29774 -0.28327 -0.28109 -0.27595 -0.27266 -0.25939 -0.25251 -0.23669 -0.22309 -0.21907 -0.12359 -0.08813 -0.07453 -0.06802 -0.04547 -0.02933 -0.02620 -0.00949 0.01382 0.07703 0.08155 0.08439 0.09357 0.10948 0.11861 0.12883 0.13086 0.13474 0.14236 0.15149 0.16693 0.17083 0.17797 0.19184 0.20127 0.21473 0.22411 0.24156 0.24212 0.24506 0.25291 0.25430 0.27589 0.28006 0.29134 0.29366 0.30478 0.30714 0.31115 0.32054 0.32250 0.33063 0.33722 0.34451 0.34923 0.34989 0.36000 0.36328 0.36842 0.37648 0.37837 0.38615 0.38872 0.39308 0.39559 0.40381 0.41620 0.42048 0.42529 0.44067 0.45183 0.46695 0.46850 0.48676 0.48826 0.51515 0.52068 0.53186 0.54128 0.55861 0.57898 0.58296 0.58487 0.59410 0.60058 0.61286 0.61611 0.62164 0.63122 0.63255 0.64056 0.65402 0.67575 0.68731 0.69703 0.71867 0.75772 0.78527 0.82533 0.83304 0.86399 0.88224 0.89206 0.91476 0.92282 0.94249 0.94785 0.96944 0.97346 0.98905 1.01741 1.03379 1.08433 1.11314 1.13188 1.17210 1.18234 1.20355 1.22941 1.26649 1.28704 1.34438 1.39357 1.43335 1.46670 1.54803 5.06440 5.12188 5.24162 5.85987 5.89216 5.89432 7.47903 8.79481 22.24724 22.33292 22.46101 22.46480 22.54156 22.55473 22.56232 22.58660 22.65415 22.66841 22.67459 22.70832 22.75010 31.44261 31.50184 31.55158 191.75057 217.69648 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97468 1.01025 1.08986 0.92809 1.78202 1.80319 1.80224 0.22883 0.22716 0.22783 0.66043 0.93027 0.91157 0.56124 0.95899 0.97284 0.74109 1.22726 0.97913 1.00580 1.09005 0.87810 1.79145 1.79731 1.80562 0.21132 0.21033 0.20968 0.61623 0.69232 0.79047 0.33899 0.54563 0.83729 1.15999 0.83000 0.90516 0.79417 0.88458 1.07392 0.88658 0.05446 0.20775 0.27722 1.15999 0.82999 0.90585 0.79515 0.89410 1.06622 0.88275 0.06423 0.19742 0.27609 1.15981 0.83029 0.89482 0.74425 0.95152 1.14292 0.81594 -0.08008 0.25276 0.28424 1.17432 0.81388 0.75305 0.44937 0.88421 0.92941 0.80324 -0.21126 -0.28761 0.20142 1.17457 0.81373 0.76871 0.65017 0.92553 0.80598 0.79996 -0.05692 0.16830 0.27300 1.17432 0.81388 0.75405 0.44611 0.88827 0.93331 0.79697 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S N N N C C C C C C C C C C C C C H H H H H H H H -0.037343 0.231936 -0.073815 -0.071790 0.003522 0.489962 -0.323040 0.443972 -0.304093 -0.340214 -0.351890 -0.264561 -0.207542 -0.208299 -0.107738 -0.449365 -0.178970 -0.332202 0.287796 0.240129 0.290044 0.262607 0.261137 0.250151 0.238887 0.250721 0.00000 -2.16031748e-01 4.17435827e-02 -2.03144310e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5491 0.1061 -0.0052 0.5593 -112.9465 -117.3018 -121.9490 10.3627 -1.2899 -0.5378 4.4526 0.0973 -4.5499 10.3627 -1.2899 -0.5378 -280.4076 -40.0155 -3.7566 0.8208 -98.2460 9.8368 -43.7938 -14.3645 -1.7926 -4.1040 -11096.7828 -891.2831 -145.4129 246.0686 1.9539 58.0889 38.5827 45.4339 46.8002 -2004.2033 -2011.2282 -183.6389 -4.5307 3.2328 -13.5759 0 -1521.4801004 5.314E-9 9.026E-5 3.310407,0.0723289,-3.3827359,7.7043911,-0.9590359,-0.3998246 C01 [X(C13H8Cl1N3S1)] -0.2160317 0.0417436 -0.0020314 @ 0.000194845 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AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000177587 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.67719999999986 0 1 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4254.inp" -scrdir="/scratch/" chk=000177587-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 000177587 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000339 0.000091 0.022148 0.006277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.7990578290 212 488 212 70 70 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 26 26 26 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 0 265.67719999999986 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.290406 0.000000 6.911422 2.672049 0.000000 8.246276 2.671483 1.390683 0.000000 11.885334 4.596667 6.080747 4.924384 0.000000 4.634226 2.907530 2.473876 3.686535 7.427706 0.000000 6.097711 1.839890 1.340647 2.292068 6.092634 1.463921 0.000000 9.979843 2.905044 3.683375 2.470261 2.456103 5.369858 3.934024 0.000000 8.562776 1.837559 2.291153 1.340280 3.792760 3.935022 2.484130 1.462545 0.000000 4.099630 4.210991 2.899795 4.283445 8.577813 1.425310 2.487957 6.355420 4.892970 0.000000 4.099323 3.237129 3.763517 4.811135 7.809118 1.421507 2.525300 6.058484 4.734961 2.452824 0.000000 11.002494 4.215471 4.298184 2.914884 2.845162 6.369827 4.905942 1.424463 2.498503 7.160868 7.233253 0.000000 2.791427 5.368147 4.306432 5.688613 9.860935 2.460670 3.785507 7.705974 6.245365 1.406744 2.831730 8.556314 0.000000 2.789372 4.642992 4.934633 6.100158 9.199643 2.461256 3.813008 7.464539 6.124501 2.834118 1.409200 8.619862 2.463722 0.000000 1.817726 5.522660 5.129469 6.445061 10.118068 2.816500 4.280040 8.168388 6.746546 2.427134 2.426291 9.185184 1.410747 1.409277 0.000000 10.534072 3.243677 4.815081 3.765197 1.360916 6.067225 4.742709 1.423367 2.529594 7.230191 6.468500 2.437145 8.503421 7.865701 8.761383 0.000000 12.337310 5.343394 5.700228 4.320369 2.446632 7.704356 6.243423 2.439346 3.778740 8.548852 8.481808 1.406977 9.938546 9.883285 10.519957 2.767701 0.000000 12.698531 5.457180 6.424545 5.117768 1.366838 8.123708 6.706115 2.783270 4.245737 9.138676 8.691644 2.432226 10.485677 10.099309 10.898176 2.331724 1.416006 0.000000 4.968350 4.517301 2.542278 3.902433 8.561926 2.174872 2.678843 6.209070 4.778269 1.093808 3.438691 6.815728 2.177025 3.927823 3.425854 7.253574 8.222134 8.964579 0.000000 4.952352 2.784724 4.106986 4.899821 7.169986 2.189818 2.769125 5.689739 4.518869 3.451712 1.095970 6.979578 3.927647 2.162983 3.415932 5.872424 8.127699 8.168303 4.350437 0.000000 10.820927 4.538139 3.935671 2.574660 3.938939 6.243403 4.809817 2.177462 2.702675 6.833804 7.277450 1.093957 8.240482 8.616116 9.018492 3.430043 2.191896 3.440140 6.337359 7.187829 0.000000 2.921104 6.344928 4.962238 6.350796 10.755598 3.454867 4.664479 8.518808 7.057975 2.177854 3.925154 9.259825 1.093478 3.450720 2.178674 9.407166 10.659611 11.301040 2.520137 5.021030 8.840318 0.000000 2.920166 5.236815 5.903752 6.990937 9.663995 3.454589 4.702378 8.128500 6.866612 3.927470 2.180300 9.361315 3.451614 1.093398 2.178422 8.368615 10.566478 10.659707 5.021204 2.496361 9.449493 4.349090 0.000000 9.982514 2.803362 4.916912 4.120456 2.084349 5.710883 4.539643 2.196744 2.783458 6.992464 5.883437 3.444177 8.171459 7.243440 8.260670 1.097689 3.864710 3.305804 7.180973 5.155318 4.354735 9.142503 7.635623 0.000000 13.173656 6.336338 6.391508 5.001737 3.424355 8.544295 7.081114 3.441362 4.675027 9.283166 9.409262 2.180978 10.686284 10.799062 11.357351 3.861115 1.094164 2.181311 8.856009 9.117743 2.547021 11.341275 11.526262 4.957558 0.000000 13.767373 6.502720 7.516143 6.199539 2.091162 9.207269 7.796153 3.878200 5.340441 10.233378 9.739831 3.435001 11.577811 11.144595 11.971996 3.304889 2.192684 1.095545 10.057160 9.176602 4.365759 12.396453 11.672453 4.169769 2.531275 0.000000 C13H8ClN3S 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 0 265.67719999999986 AuxInfo=1/0/N:17,12,10,11,13,14,18,16,6,8,15,7,9,1,5,3,4,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:26ClSN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;;s2s3s6;;s2s4s8;s6;s6;s8;s10;s11;s1s13s14;s5s8;s12;s5s17;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7200476 0.1138763 0.1068055 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= 8778 NPrTT= 44356 LenC2= 7148 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1521.23687927510 -1521.14811589876 0.088763376342 -1521.31060153184 -0.162485633085 -1520.98419115875 0.326410373093 -1521.45836205058 -0.474170891824 -1521.47459345951 -0.016231408933 -1521.47970299741 -0.005109537899 -1521.48001047988 -0.000307482472 -1521.48004469203 -0.000034212145 -1521.48004717550 -0.000002483473 -1521.48012011606 -0.000072940563 -1521.48011975125 0.000000364814 -1521.48012011880 -0.000000367549 -1521.48012036370 -0.000000244899 -1521.48012044120 -0.000000077505 -1521.48012044588 -0.000000004683 -1521.48012044606 -0.000000000181 -1521.48012044609 -0.000000000022 -1521.48012044607 0.000000000020 -1521.48012045 19 1.515940626150e+03 -6.204054815499e+03 1.854835011073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734085. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 1.30D+03 3.08D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 3.37D+02 3.92D+00. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 1.98D+00 2.06D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 2.28D-03 6.25D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 6.31D-07 7.17D-05. 21 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 7.94D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 1.88D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.617 1.425 170.655 0.000 -0.049 68.062 750.605 -0.946 453.949 0.000 0.000 102.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.800S 2017-09-14T14:51:16.000+02:00 -100.71833 -88.14784 -14.05564 -14.05432 -14.01818 -9.99727 -9.99680 -9.98810 -9.95967 -9.95787 -9.95641 -9.95566 -9.94329 -9.94233 -9.94113 -9.93918 -9.93704 -9.93569 -9.19734 -7.74902 -7.02309 -7.00949 -7.00889 -5.77006 -5.76682 -5.76093 -0.97244 -0.88495 -0.83194 -0.80538 -0.78471 -0.75944 -0.74506 -0.71548 -0.70947 -0.69396 -0.61941 -0.60037 -0.58490 -0.58283 -0.55249 -0.52514 -0.49710 -0.47712 -0.45754 -0.45245 -0.44295 -0.42960 -0.41673 -0.41562 -0.40760 -0.39557 -0.39300 -0.37981 -0.37340 -0.36805 -0.35388 -0.34594 -0.33877 -0.32624 -0.29774 -0.28327 -0.28110 -0.27595 -0.27266 -0.25939 -0.25251 -0.23669 -0.22309 -0.21907 -0.12359 -0.08814 -0.07453 -0.06802 -0.04548 -0.02933 -0.02620 -0.00949 0.01382 0.07703 0.08155 0.08438 0.09356 0.10948 0.11860 0.12883 0.13086 0.13474 0.14237 0.15149 0.16693 0.17082 0.17797 0.19184 0.20125 0.21472 0.22410 0.24151 0.24212 0.24504 0.25290 0.25431 0.27589 0.28004 0.29133 0.29362 0.30477 0.30715 0.31117 0.32053 0.32250 0.33063 0.33721 0.34449 0.34923 0.34991 0.35999 0.36328 0.36842 0.37647 0.37837 0.38615 0.38872 0.39306 0.39560 0.40381 0.41620 0.42046 0.42528 0.44067 0.45183 0.46693 0.46850 0.48676 0.48823 0.51515 0.52068 0.53186 0.54128 0.55861 0.57898 0.58296 0.58489 0.59409 0.60058 0.61287 0.61610 0.62163 0.63122 0.63255 0.64058 0.65400 0.67574 0.68730 0.69704 0.71865 0.75771 0.78527 0.82533 0.83304 0.86399 0.88223 0.89206 0.91475 0.92282 0.94247 0.94782 0.96944 0.97344 0.98903 1.01737 1.03378 1.08432 1.11310 1.13193 1.17210 1.18231 1.20355 1.22941 1.26650 1.28702 1.34438 1.39357 1.43333 1.46669 1.54802 5.06442 5.12187 5.24163 5.85986 5.89215 5.89432 7.47904 8.79481 22.24724 22.33291 22.46100 22.46479 22.54156 22.55472 22.56232 22.58659 22.65414 22.66841 22.67459 22.70832 22.75010 31.44260 31.50184 31.55157 191.75057 217.69648 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 Cl S N N N C C C C C C C C C C C C C H H H H H H H H -0.037348 0.231967 -0.073832 -0.071814 0.003557 0.489979 -0.323016 0.443929 -0.304053 -0.340261 -0.351839 -0.264658 -0.207602 -0.208231 -0.107755 -0.449288 -0.178926 -0.332226 0.287811 0.240086 0.290087 0.262617 0.261117 0.250105 0.238878 0.250717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N N C C C C C C C C C C C C C -0.037348 0.231967 -0.073832 -0.071814 0.003557 0.489979 -0.323016 0.443929 -0.304053 -0.052450 -0.111754 0.025429 0.055015 0.052887 -0.107755 -0.199184 0.059952 -0.081509 0.00000 2.15748472e-01 -4.31489134e-02 1.15021546e-03 4.25617205e+02 1.42486623e+00 1.70655163e+02 -3.42534038e-04 -4.90938103e-02 6.80622541e+01 -2.0075 -0.0019 -0.0008 0.0014 1.8114 6.7721 31.5653 33.6340 52.3406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5371 33.5732 52.2926 56.3684 84.4636 142.8893 158.1255 192.8964 249.2615 261.0016 323.8279 344.6660 359.4816 387.4327 404.3725 412.3725 461.0939 492.8296 511.4594 600.7575 604.2437 610.6049 612.6783 625.9385 659.1834 696.8774 713.0129 717.7396 746.3489 824.8373 826.4867 846.7121 915.9209 917.4491 940.5450 956.2605 957.7741 986.3880 999.3400 1003.5884 1005.0318 1019.3386 1034.0083 1074.4468 1112.9649 1116.7605 1183.3291 1189.5320 1206.2795 1255.7966 1297.6708 1312.3400 1336.3118 1361.7435 1388.9390 1401.7094 1419.8267 1429.0229 1481.1001 1493.7034 1542.5545 1572.1165 1580.9631 1599.3600 3114.6628 3138.9153 3139.7384 3159.4590 3161.7037 3174.6415 3177.5518 3180.4227 8.8281 4.0578 8.8455 8.7148 8.0657 7.7197 5.8010 9.5136 6.1125 8.2588 11.5690 5.1651 6.3679 3.3907 2.8997 9.7889 4.6273 8.5978 4.0177 10.0641 6.7142 8.6916 8.3186 8.9336 9.3901 7.9344 1.9331 3.5450 8.5924 1.4590 1.4445 1.4443 1.4511 9.8074 8.4924 1.4575 1.3808 1.3572 3.9579 3.9792 1.3738 9.0474 2.9057 2.7730 1.5684 1.4558 2.3695 1.1440 1.7799 4.0749 1.2612 10.5879 1.3326 5.0873 2.2978 4.1439 3.5287 2.4461 3.7138 3.5945 5.4735 7.6105 5.8638 6.1583 1.0912 1.0900 1.0889 1.0925 1.0890 1.0957 1.1000 1.0979 0.0052 0.0027 0.0143 0.0163 0.0339 0.0929 0.0855 0.2086 0.2238 0.3315 0.7148 0.3615 0.4848 0.2999 0.2794 0.9808 0.5796 1.2304 0.6192 2.1400 1.4443 1.9093 1.8398 2.0622 2.4040 2.2703 0.5790 1.0760 2.8200 0.5848 0.5814 0.6101 0.7172 4.8637 4.4263 0.7853 0.7463 0.7780 2.3288 2.3613 0.8176 5.5388 1.8304 1.8861 1.1447 1.0697 1.9549 0.9538 1.5259 3.7862 1.2513 10.7437 1.4021 5.5582 2.6117 4.7971 4.1912 2.9431 4.8000 4.7252 7.6736 11.0824 8.6352 9.2812 6.2367 6.3275 6.3246 6.4255 6.4137 6.5062 6.5436 6.5428 0.2733 1.4043 3.6519 0.1271 0.5706 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