Gaussian 09 GINC-KIMIK2022 CBGUSER 000251934 EM64L-G09RevD.01 8-Feb-2018 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 245.61959999999988 0 1 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20991.inp" -scrdir="/scratch/" chk=000251934.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 000251934 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 17 18 18 18 16 17 13 17 27 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 18 28 29 30 1.73 1.2128 1.4298 1.4171 1.0226 1.5117 1.5104 1.1076 1.1076 1.4295 1.3819 1.4659 1.3883 1.4337 1.3837 1.3867 1.4132 1.0946 1.4006 1.089 1.4084 1.0879 1.405 1.0874 1.4105 1.0866 1.3917 1.0893 1.5034 1.0981 1.1042 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 17 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 1 1 12 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 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 18 18 18 17 27 27 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 16 26 26 12 15 15 3 18 18 28 29 30 29 30 30 126.3826 115.4364 118.1811 103.0515 111.7366 111.7371 112.0283 112.0285 106.3955 110.2252 128.3806 121.3942 108.3305 120.2304 131.4391 110.0773 129.0097 120.9129 108.3155 130.9954 120.6891 117.8556 121.3531 120.7913 119.0581 120.8234 120.1185 118.7674 121.3044 119.9282 117.0575 121.8723 121.0702 121.8471 117.0108 121.1421 120.3197 119.0095 120.6708 119.405 119.9919 120.6031 118.1019 118.73 123.168 122.6602 123.8587 113.481 112.6683 109.6356 112.6675 106.6904 108.1471 106.6904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 27 27 13 13 27 27 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 11 11 26 26 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 21 13 21 7 12 7 12 14 22 14 22 6 12 6 12 15 23 15 23 16 24 16 24 3 14 3 14 13 25 13 25 16 26 16 26 1 15 1 15 10 25 10 25 1 12 1 12 28 29 30 28 29 30 0.0341 -179.9683 -179.9728 0.0247 -0.0078 179.9933 179.9994 0.0005 -0.0004 179.9994 120.4574 -59.5429 -120.4586 59.5411 0.0003 -179.9997 -120.2574 59.7426 120.2587 -59.7412 0.0003 -179.9993 -179.9994 0.0009 179.9999 0.0022 -0.0004 -179.9981 -0.0001 179.9997 179.9995 -0.0007 -0.0005 179.9992 179.9999 -0.0003 -0.0001 -179.9999 179.9999 0.0 180.0 -0.0001 0.0 179.9999 -179.9998 0.0002 -0.0001 -180.0 179.9969 -0.0006 -0.0053 179.9972 -0.0004 179.9989 179.9999 -0.0008 0.0001 179.9999 -179.9999 -0.0001 180.0 0.0001 -0.0001 -180.0 -179.9966 0.004 0.001 -179.9984 -180.0 -0.0001 0.0002 -179.9999 118.6565 0.0055 -118.645 -61.3446 -179.9956 61.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7975 LenP2D= 26196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.00895 0.01022 0.01297 0.01334 0.01382 0.01465 0.01508 0.01577 0.01707 0.01751 0.01828 0.01982 0.02017 0.02057 0.02101 0.02109 0.02138 0.02145 0.02165 0.02171 0.02180 0.02196 0.04874 0.07083 0.07114 0.07482 0.08544 0.09316 0.13820 0.15238 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16033 0.16035 0.18231 0.22383 0.22468 0.23095 0.23521 0.23915 0.24352 0.24677 0.24716 0.24986 0.25006 0.25180 0.28664 0.30185 0.30581 0.31437 0.32857 0.32868 0.33277 0.33881 0.33895 0.34002 0.34882 0.34970 0.35072 0.35170 0.35226 0.35401 0.36011 0.36752 0.38700 0.41082 0.41535 0.41875 0.42884 0.43905 0.44090 0.44701 0.45803 0.46655 0.46892 0.47977 0.50713 0.54438 0.89205 RFO step: Lambda=-8.89189068D-07. 1 2 0.00073407 0.00000053 0.00000049 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.45671 2.39195 2.69093 2.64366 1.93347 2.88163 2.88016 2.09287 2.09287 2.69741 2.65117 2.78201 2.66899 2.70189 2.65511 2.67029 2.69063 2.06277 2.66010 2.06988 2.68042 2.07035 2.66025 2.06701 2.69437 2.07490 2.66650 2.06660 2.89144 2.08991 2.07685 2.08991 2.25240 2.00925 2.02154 1.79676 1.94996 1.94997 1.95565 1.95567 1.85832 1.91813 2.24058 2.12447 1.89695 2.09191 2.29432 1.91771 2.26558 2.09989 1.89523 2.27820 2.10975 2.06289 2.13637 2.08393 2.07629 2.11549 2.09141 2.08602 2.11389 2.08328 2.04855 2.12920 2.10544 2.14347 2.04120 2.09852 2.11229 2.08707 2.08383 2.07645 2.11019 2.09655 2.06919 2.06828 2.14571 2.15841 2.14183 1.98295 1.94283 1.89401 1.94282 1.89781 1.88765 1.89780 0.00003 -3.14157 -3.14155 0.00004 -0.00006 -3.14153 3.14152 0.00005 -0.00002 3.14156 2.10163 -1.03997 -2.10169 1.03989 0.00002 -3.14158 -2.09772 1.04387 2.09777 -1.04382 0.00001 3.14159 -3.14157 0.00001 3.14159 -0.00001 -0.00001 3.14157 0.00000 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00001 0.00001 -3.14158 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00002 -3.14157 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 2.08798 0.00011 -2.08774 -1.05374 3.14158 1.05373 0.00011 -0.00034 0.00023 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00013 -0.00006 0.00002 -0.00005 0.00009 -0.00003 0.00010 0.00005 0.00000 0.00010 0.00003 0.00013 0.00001 0.00006 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00013 0.00001 0.00008 0.00001 -0.00012 -0.00003 0.00014 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00005 0.00000 0.00002 -0.00010 0.00008 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00005 0.00008 -0.00007 0.00001 0.00007 -0.00005 -0.00003 0.00007 -0.00006 0.00001 0.00005 -0.00005 0.00004 0.00000 -0.00003 -0.00009 0.00012 -0.00006 -0.00002 0.00008 0.00012 -0.00003 0.00012 -0.00007 -0.00009 -0.00007 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00039 -0.00005 0.00019 -0.00033 0.00002 -0.00016 -0.00003 -0.00003 -0.00003 -0.00001 -0.00016 0.00006 -0.00025 -0.00010 -0.00015 0.00012 -0.00006 0.00001 -0.00003 -0.00011 0.00010 -0.00011 -0.00030 -0.00027 -0.00015 -0.00017 -0.00030 -0.00020 -0.00031 -0.00011 -0.00008 -0.00011 -0.00045 -0.00005 0.00051 0.00012 -0.00012 -0.00011 0.00003 0.00003 0.00005 -0.00011 0.00004 0.00007 0.00008 -0.00002 -0.00006 -0.00002 -0.00012 0.00014 -0.00007 0.00004 0.00003 -0.00014 0.00018 -0.00004 0.00004 -0.00022 0.00017 -0.00004 -0.00025 0.00030 -0.00043 0.00004 0.00040 -0.00006 -0.00008 0.00014 -0.00010 0.00014 -0.00005 -0.00034 0.00035 0.00000 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0.00010 -0.00001 -0.00038 0.00039 -0.00010 0.00021 0.00020 -0.00005 -0.00006 -0.00018 0.00018 0.00010 -0.00028 -0.00024 0.00023 0.00001 0.00007 -0.00036 0.00029 0.00009 0.00008 -0.00018 0.00007 -0.00013 0.00006 -0.00003 0.00001 0.00002 -0.00017 -0.00015 0.00032 -0.00007 -0.00004 0.00011 0.00001 -0.00020 0.00019 -0.00019 -0.00012 0.00031 -0.00001 0.00002 -0.00001 -0.00004 -0.00008 0.00013 -0.00006 0.00012 -0.00006 0.00063 -0.00003 0.00060 -0.00044 -0.00038 -0.00043 0.00001 0.00001 -0.00003 -0.00003 0.00026 -0.00027 0.00029 -0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00015 -0.00016 0.00016 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 -0.00025 0.00018 -0.00018 0.00024 0.00067 3.45723 2.39156 2.69168 2.64349 1.93340 2.88165 2.87997 2.09291 2.09291 2.69775 2.65098 2.78207 2.66879 2.70211 2.65499 2.67055 2.69076 2.06275 2.66031 2.06995 2.68074 2.07036 2.66029 2.06684 2.69424 2.07482 2.66631 2.06648 2.89085 2.08991 2.07710 2.08990 2.25194 2.00881 2.02243 1.79678 1.95005 1.95006 1.95563 1.95564 1.85818 1.91819 2.24073 2.12427 1.89679 2.09213 2.29427 1.91776 2.26510 2.10032 1.89526 2.27832 2.10960 2.06282 2.13642 2.08395 2.07630 2.11529 2.09160 2.08581 2.11348 2.08390 2.04805 2.12919 2.10595 2.14342 2.04092 2.09885 2.11201 2.08709 2.08409 2.07610 2.11055 2.09653 2.06899 2.06771 2.14649 2.15824 2.14149 1.98345 1.94384 1.89359 1.94381 1.89719 1.88724 1.89719 0.00002 -3.14158 -3.14159 0.00000 0.00019 3.14141 -3.14139 -0.00017 -0.00002 3.14156 2.10166 -1.03994 -2.10172 1.03987 0.00002 -3.14158 -2.09782 1.04376 2.09788 -1.04372 0.00001 3.14159 -3.14157 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00000 3.14158 -3.14157 0.00001 0.00000 3.14159 3.14158 -0.00002 -0.00002 3.14159 3.14158 0.00000 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14159 0.00001 0.00002 -3.14157 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14157 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 2.08731 -0.00013 -2.08756 -1.05391 -3.14136 1.05440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000054 0.003537 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.428193e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 17 18 18 18 16 17 13 17 27 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 18 28 29 30 1.8292 1.2658 1.424 1.399 1.0231 1.5249 1.5241 1.1075 1.1075 1.4274 1.4029 1.4722 1.4124 1.4298 1.405 1.4131 1.4238 1.0916 1.4077 1.0953 1.4184 1.0956 1.4077 1.0938 1.4258 1.098 1.411 1.0936 1.5301 1.1059 1.099 1.1059 -DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 17 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 1 1 12 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 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 18 18 18 17 27 27 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 16 26 26 12 15 15 3 18 18 28 29 30 29 30 30 129.053 115.1214 115.8256 102.9468 111.7244 111.7251 112.0507 112.0515 106.4739 109.9006 128.376 121.7234 108.6872 119.8579 131.455 109.8766 129.8084 120.315 108.5889 130.5315 120.8797 118.1947 122.4052 119.4002 118.9624 121.2088 119.8288 119.5201 121.117 119.3629 117.3731 121.9939 120.633 122.812 116.9519 120.2361 121.0255 119.5801 119.3945 118.9719 120.9049 120.1232 118.5561 118.5036 122.9403 123.6679 122.7176 113.6145 111.316 108.5189 111.3154 108.7363 108.1545 108.736 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001 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 17 17 27 27 13 13 27 27 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 11 11 26 26 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 21 13 21 7 12 7 12 14 22 14 22 6 12 6 12 15 23 15 23 16 24 16 24 3 14 3 14 13 25 13 25 16 26 16 26 1 15 1 15 10 25 10 25 1 12 1 12 28 29 30 28 29 0.0016 -179.9986 -179.9975 0.0023 -0.0035 180.0036 -180.0043 0.0027 -0.0011 179.9983 120.4146 -59.586 -120.4181 59.5813 0.001 -179.9992 -120.1904 59.8094 120.1936 -59.8066 0.0008 179.9999 -179.9987 0.0004 180.0 -0.0004 -0.0007 179.9989 -0.0001 179.9995 -179.9991 0.0005 0.0 179.9999 179.9989 -0.0012 -0.0006 179.9998 179.9996 0.0 -179.9997 0.0001 0.0001 179.9999 -179.9997 -0.0004 -0.0002 179.9991 -179.9997 0.0005 0.0007 -179.9991 -0.0002 179.9993 179.9999 -0.0006 0.0001 180.0 -179.9997 0.0002 -179.9998 0.0004 0.0009 -179.9989 -179.9999 0.0006 -0.0001 -179.9996 179.9998 -0.0003 -0.0001 179.9998 119.6323 0.0064 -119.6188 -60.3747 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.61959999999988 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.423479 0.000000 9.460987 2.309584 0.000000 5.980862 4.979945 5.083718 0.000000 6.309926 4.129850 3.721666 1.511690 0.000000 5.287637 5.222900 4.215214 2.413046 1.429494 0.000000 4.487528 6.346239 6.073255 1.510444 2.365991 2.350582 0.000000 3.968535 6.455381 5.659907 2.413265 2.347392 1.465867 1.433729 0.000000 7.629811 2.796383 2.484730 2.605569 1.381917 2.451786 3.724914 3.663961 0.000000 5.893914 5.297084 3.717686 3.725902 2.443228 1.388339 3.715867 2.601929 2.848435 0.000000 4.003168 7.587726 7.447163 2.612876 3.728936 3.665666 1.383688 2.451225 5.062522 4.982897 0.000000 2.693849 7.773329 6.773108 3.727389 3.709217 2.595860 2.451086 1.386671 4.977505 3.294362 2.852312 0.000000 8.048633 2.922663 1.429847 3.848590 2.394094 2.787022 4.699556 4.230191 1.413169 2.438456 6.081476 5.356700 0.000000 7.292920 4.312610 2.421971 4.284457 2.788367 2.403795 4.699413 3.825127 2.459335 1.400645 6.051417 4.672467 1.410519 0.000000 2.691546 8.747978 8.333764 3.856572 4.707407 4.241026 2.402883 2.798041 6.086872 5.374812 1.408385 2.459749 6.918872 6.622724 0.000000 1.730010 8.799816 8.020732 4.252485 4.670142 3.805624 2.757590 2.381038 6.023901 4.669844 2.417659 1.404995 6.591905 6.026142 1.391703 0.000000 10.505406 1.212829 1.417109 5.520175 4.394822 5.218575 6.739015 6.588339 3.016692 4.971202 8.061398 7.814423 2.540963 3.771251 9.102181 8.969021 0.000000 11.868020 2.400653 2.442614 7.023151 5.867786 6.589862 8.223746 7.999802 4.498990 6.159540 9.555826 9.174682 3.821717 4.837899 10.571540 10.378440 1.503447 0.000000 6.536725 4.987194 5.383586 1.107589 2.179933 3.177133 2.182457 3.179276 2.971511 4.418927 2.986625 4.424250 4.273358 4.857049 4.286789 4.829784 5.650988 7.134883 0.000000 6.536729 4.987559 5.383563 1.107586 2.179937 3.177144 2.182458 3.179285 2.971507 4.418944 2.986620 4.424258 4.273360 4.857063 4.286788 4.829788 5.651150 7.134986 1.773709 0.000000 8.463083 2.081652 2.741749 2.900867 2.163817 3.451557 4.273677 4.509291 1.094647 3.943066 5.506260 5.872410 2.186109 3.452295 6.676559 6.799295 2.716549 4.206926 3.012265 3.012273 0.000000 5.485362 6.330220 4.584180 4.571784 3.437740 2.159363 4.253819 2.921081 3.937449 1.089019 5.370901 3.136991 3.425633 2.162998 5.485940 4.537901 5.911845 6.997434 5.284410 5.284433 5.032073 0.000000 4.858487 7.804813 7.970593 2.909944 4.279279 4.508556 2.159235 3.446094 5.507455 5.874118 1.087872 3.940154 6.673364 6.828721 2.166986 3.403707 8.421111 9.924540 3.032534 3.032523 5.754968 6.358351 0.000000 2.843959 8.130339 6.839687 4.580039 4.257478 2.928172 3.449640 2.167409 5.378676 3.152275 3.939566 1.087393 5.480563 4.545729 3.440110 2.175632 8.010734 9.279641 5.294665 5.294676 6.370226 2.642268 5.027357 0.000000 7.915104 4.835755 2.636110 5.369535 3.874984 3.384131 5.721143 4.734136 3.444387 2.149122 7.049756 5.404915 2.175772 1.086621 7.520233 6.797553 4.052670 4.825749 5.928052 5.928074 4.351410 2.474080 7.867158 5.088251 0.000000 2.837644 9.721764 9.398773 4.767918 5.740146 5.329038 3.392374 3.887217 7.112006 6.458375 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97428 1.00996 1.08547 0.92596 1.78959 1.79716 1.80235 0.22789 0.22738 0.22769 0.76147 0.85678 0.91480 0.66479 0.82500 0.97050 1.13242 0.85927 0.97018 0.83899 1.31826 1.08755 1.01508 0.41303 0.21395 0.37328 1.15917 0.83110 0.82244 0.76054 0.96372 0.97961 1.16715 0.13891 0.15971 0.49593 1.17418 0.81413 0.72034 0.68648 0.86921 0.91290 0.93193 0.18366 0.15989 0.25034 1.17437 0.81365 0.75434 0.42693 0.94223 0.89662 0.75597 -0.15994 -0.16165 0.21505 1.17429 0.81371 0.75250 0.44151 0.90667 0.93182 0.79612 -0.06088 -0.14522 0.21930 1.17435 0.81375 0.75446 0.40159 0.92035 0.90787 0.77243 -0.07996 -0.16494 0.20893 1.17433 0.81369 0.75612 0.43215 0.92508 0.92119 0.77470 -0.08076 -0.16629 0.21916 1.17426 0.81390 0.74182 0.61544 0.94263 0.93941 0.77927 0.11063 0.23113 0.22906 1.17432 0.81401 0.74887 0.53895 0.92644 0.94523 0.76821 0.09971 0.12980 0.23711 1.17433 0.81401 0.74914 0.55934 0.92479 0.94770 0.76823 0.03245 0.21437 0.23894 1.17428 0.81397 0.74540 0.53706 0.90833 0.95096 0.79249 0.01698 0.21735 0.23000 1.17439 0.81403 0.76653 0.29515 0.80826 0.96062 0.80666 -0.09815 -0.25085 0.19866 1.17430 0.81408 0.74490 0.55112 0.92575 0.91674 0.80286 0.17800 0.12973 0.26750 1.17434 0.81408 0.75120 0.50492 0.94626 0.90281 0.78455 0.15788 -0.03625 0.23426 1.17438 0.81393 0.75351 0.60998 0.84051 0.91321 0.84001 -0.03356 -0.01644 0.25409 1.17451 0.81415 0.79524 0.21762 0.90911 0.85338 0.73968 0.05104 0.06275 0.15073 1.17415 0.81428 0.72499 0.72004 0.88113 0.94585 0.93063 0.16045 0.26119 0.20733 0.50497 0.24597 0.50497 0.24597 0.50285 0.17368 0.51919 0.23702 0.51910 0.22940 0.51560 0.21874 0.51994 0.25263 0.51450 0.23214 0.49800 0.19560 0.50756 0.24973 0.50349 0.23124 0.50756 0.24973 3.4733 -1.8331 0.0006 3.9274 -104.1441 -101.0992 -115.2210 -22.0065 0.0223 -0.0194 2.6773 5.7222 -8.3995 -22.0065 0.0223 -0.0194 272.8939 17.7506 -0.1411 17.4580 -26.0931 -0.0327 40.8279 13.0861 -0.0208 0.0220 -8160.4392 -1021.4908 -135.7334 -598.5588 0.9465 -195.9233 0.4819 0.3959 0.6802 -1610.4545 -1502.2072 -217.6487 0.1397 0.2374 -29.8973 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 0 245.61959999999988 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.701032 0.000000 9.605900 2.350026 0.000000 6.129148 5.140094 5.129101 0.000000 6.449547 4.274572 3.753753 1.524895 0.000000 5.410643 5.359105 4.248411 2.417563 1.427407 0.000000 4.623353 6.515387 6.123799 1.524115 2.385299 2.356596 0.000000 4.096834 6.606935 5.700682 2.418470 2.356135 1.472177 1.429780 0.000000 7.785945 2.915757 2.500464 2.636253 1.402940 2.472188 3.765148 3.694575 0.000000 6.007814 5.410896 3.735020 3.753573 2.457568 1.412370 3.744700 2.629670 2.868423 0.000000 4.115875 7.786616 7.521282 2.653109 3.772054 3.688653 1.405024 2.458929 5.127858 5.025194 0.000000 2.790990 7.942387 6.825761 3.761345 3.741158 2.620654 2.472822 1.413058 5.028394 3.325543 2.864203 0.000000 8.203917 2.998301 1.423980 3.890840 2.425502 2.826504 4.751268 4.276726 1.423823 2.466448 6.155215 5.417446 0.000000 7.414540 4.398876 2.429211 4.314256 2.804654 2.429356 4.733263 3.855993 2.470776 1.407665 6.102543 4.710723 1.425800 0.000000 2.792950 8.952699 8.413211 3.907554 4.760150 4.277536 2.439249 2.825606 6.160915 5.425375 1.418419 2.476503 7.001415 6.681548 0.000000 1.829214 8.988571 8.084360 4.301696 4.714923 3.835996 2.794224 2.409916 6.087962 4.706185 2.437603 1.407744 6.662307 6.070628 1.411049 0.000000 10.691937 1.265767 1.398966 5.626288 4.475318 5.281485 6.843400 6.666464 3.078906 5.001077 8.196023 7.901252 2.548534 3.777436 9.235149 9.076258 0.000000 12.044468 2.457016 2.452179 7.153395 5.963936 6.657140 8.343742 8.083101 4.581138 6.180487 9.708028 9.258077 3.840766 4.836978 10.714497 10.485414 1.530086 0.000000 6.685281 5.145767 5.429097 1.107498 2.191362 3.180860 2.194741 3.183607 2.999164 4.444939 3.027652 4.457124 4.312182 4.885197 4.338058 4.879571 5.763722 7.278119 0.000000 6.685306 5.145729 5.429085 1.107498 2.191370 3.180889 2.194750 3.183635 2.999148 4.444966 3.027649 4.457153 4.312179 4.885210 4.338066 4.879593 5.763706 7.278078 1.774472 0.000000 8.633575 2.196089 2.742350 2.947350 2.191149 3.472839 4.327820 4.545843 1.091569 3.959784 5.590756 5.930970 2.178239 3.454646 6.766986 6.876585 2.784337 4.306424 3.060023 3.059979 0.000000 5.587118 6.441973 4.600247 4.607515 3.459582 2.190376 4.289653 2.959244 3.963695 1.095334 5.415720 3.171100 3.455398 2.171440 5.538188 4.573855 5.933394 6.999507 5.318487 5.318519 5.054966 0.000000 4.969223 8.016743 8.058072 2.956165 4.331424 4.538835 2.182977 3.459798 5.582831 5.925835 1.095581 3.959707 6.756897 6.890171 2.176277 3.428986 8.577196 10.105967 3.082192 3.082172 5.853594 6.412223 0.000000 2.916431 8.287046 6.884808 4.615581 4.287717 2.955504 3.475103 2.197952 5.425448 3.178579 3.957866 1.093814 5.536117 4.579039 3.461651 2.178842 8.079780 9.336878 5.329351 5.329380 6.421695 2.670700 5.053287 0.000000 8.042376 4.892815 2.628786 5.411201 3.902579 3.425589 5.769111 4.782032 3.460267 2.170955 7.114047 5.458078 2.185238 1.097992 7.592715 6.855047 4.023890 4.772801 5.967186 5.967204 4.353070 2.494511 7.941214 5.136467 0.000000 2.909038 9.938993 9.485909 4.829698 5.801216 5.370217 3.436782 3.918972 7.195037 6.511844 2.191183 3.457336 8.079054 7.774963 1.093597 2.176207 10.273731 11.764479 5.159951 5.159954 7.744573 6.584009 2.517368 4.349654 8.680976 0.000000 9.933563 3.222182 1.023149 5.954352 4.501942 4.736737 6.810270 6.208860 3.379877 3.933886 8.215290 7.200671 2.076440 2.528168 8.996763 8.527130 2.061802 2.504234 6.304542 6.304526 3.746840 4.612273 8.833329 7.106924 2.275770 10.084310 0.000000 12.230539 3.182027 2.758886 7.598329 6.346186 6.916010 8.714001 8.357149 5.012258 6.317277 10.089853 9.468087 4.131269 4.951556 11.036607 10.731054 2.189631 1.105930 7.660136 7.864817 4.855894 7.054266 10.539512 9.472662 4.743567 12.097593 2.557870 0.000000 12.840564 2.563401 3.369283 7.628229 6.583626 7.430223 8.924570 8.810350 5.180697 7.092421 10.247588 10.049775 4.673190 5.796045 11.338827 11.220218 2.148771 1.099020 7.659704 7.659661 4.691765 7.967439 10.544805 10.208880 5.822084 12.361297 3.572912 1.792138 0.000000 12.230460 3.181951 2.758874 7.598234 6.346108 6.915948 8.713905 8.357073 5.012181 6.317240 10.089747 9.468014 4.131227 4.951536 11.036506 10.730969 2.189625 1.105931 7.864769 7.659989 4.855798 7.054242 10.539397 9.472603 4.743583 12.097486 2.557888 1.791185 1.792135 0.000000 1.3183741 0.1425322 0.1288363 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7938 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.94D-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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1167.50247359926 -1167.48914211491 0.013331484352 -1167.71701458119 -0.227872466280 -1167.69349204602 0.023522535169 -1167.82816875722 -0.134676711200 -1167.84050677836 -0.012338021138 -1167.84136504093 -0.000858262568 -1167.84152211757 -0.000157076646 -1167.84153629458 -0.000014177008 -1167.84153755765 -0.000001263068 -1167.84162332821 -0.000085770557 -1167.84162355482 -0.000000226612 -1167.84162348982 0.000000064995 -1167.84162363180 -0.000000141975 -1167.84162364125 -0.000000009446 -1167.84162364165 -0.000000000407 -1167.84162364174 -0.000000000086 -1167.84162364176 -0.000000000021 -1167.84162364 18 1.163858675804e+03 -5.271796545875e+03 1.674582790710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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. 1.36651864e+00 -7.21201214e-01 2.35624821e-04 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.038205413 -0.025193250 0.000037650 -0.015174306 0.072660257 -0.000061856 -0.001168824 0.005332019 -0.000001297 0.002196533 0.005542899 -0.000006021 -0.011404480 -0.004830113 0.000008414 -0.007177754 0.016648611 -0.000020539 0.010432583 -0.006157278 0.000006341 0.012561159 0.012756461 -0.000017703 0.007377452 0.010787409 -0.000014764 0.001314273 -0.012322991 0.000015300 -0.005703414 0.004754543 -0.000006374 -0.006190884 -0.004465880 0.000007170 0.019295688 -0.001919272 -0.000003068 -0.003574134 -0.002486298 0.000001634 -0.004197145 0.012335024 -0.000016345 0.022291418 0.004957479 -0.000008721 0.004233116 -0.071609907 0.000059560 0.018992492 0.003087061 -0.000001115 0.000211346 0.000335535 -0.000048987 0.000211495 0.000336862 0.000046788 -0.000656119 -0.004232125 0.000004406 -0.001655366 -0.004304401 0.000006165 -0.000635526 0.005036248 -0.000006548 -0.001157194 -0.004509975 0.000005540 0.005077898 -0.005415659 0.000007074 -0.003614200 -0.000107087 0.000000333 0.001954931 0.001276724 0.000001557 -0.001120282 -0.004201333 0.003745149 -0.003395382 0.000115772 -0.000000620 -0.001119959 -0.004207336 -0.003739123 0.072660257 0.013290515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.85379836535 -1167.85381640190 -0.000018036550 -1167.85381178148 0.000004620422 -1167.85381747669 -0.000005695212 -1167.85381766502 -0.000000188329 -1167.85381768252 -0.000000017502 -1167.85381768487 -0.000000002351 -1167.85381768527 -0.000000000400 -1167.85381768527 0.000000000002 -1167.85381768529 -0.000000000018 -1167.85381769 10 1.163029167871e+03 -5.237121361869e+03 1.657646442446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698342 -18.746443 -14.052232 -10.016956 -9.965969 -9.963690 -9.923273 -9.920284 -9.920247 -9.918886 -9.918713 -9.918561 -9.917459 -9.917454 -9.916307 -9.914762 -9.912891 -9.905767 -9.177387 -7.003086 -6.989430 -6.989142 -0.959458 -0.872419 -0.819885 -0.794541 -0.762482 -0.726813 -0.706998 -0.689307 -0.676889 -0.650966 -0.626971 -0.596948 -0.554482 -0.551640 -0.527214 -0.520544 -0.484113 -0.465562 -0.440705 -0.433613 -0.426914 -0.416081 -0.406254 -0.402870 -0.394792 -0.392501 -0.377740 -0.373604 -0.366097 -0.359625 -0.353840 -0.345191 -0.337997 -0.327766 -0.322709 -0.308126 -0.304019 -0.292563 -0.275492 -0.264924 -0.241498 -0.231460 -0.218378 -0.211850 -0.190145 -0.073333 -0.052792 -0.037251 -0.034812 -0.012151 0.005312 0.037506 0.071827 0.080001 0.090792 0.091745 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1.675214 5.879791 5.912530 5.915311 8.822767 22.260644 22.402395 22.436450 22.521023 22.567695 22.589541 22.602214 22.618234 22.642542 22.673273 22.704050 22.727380 22.745205 22.786855 22.815938 31.484379 41.535640 217.726652 137.016886 29.117485 22.044728 15.958903 15.956521 15.956961 15.952352 15.952564 15.953347 15.954718 15.953641 15.955174 15.954296 15.954811 15.952357 15.955551 15.954930 15.952775 21.398069 20.479136 20.497472 20.497442 2.457559 2.106320 1.559412 1.946071 1.927669 1.863681 1.590486 1.559845 1.756614 1.679924 1.749725 1.554458 1.596882 1.476649 1.586567 1.555957 1.358943 1.394707 1.483462 1.470714 1.443449 1.073018 0.904737 1.357150 1.441464 1.366489 1.505468 1.366594 1.455237 1.131298 2.005438 1.107622 1.694836 1.600165 1.276671 1.506363 1.505355 1.607374 1.674005 2.380925 1.364083 1.216011 1.602050 2.385822 1.497195 1.570664 1.387774 1.647896 1.791075 2.653239 1.742687 1.232839 1.647365 1.274785 1.212925 1.168955 1.180197 1.172132 1.330924 1.843242 1.190873 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34.867402 57.410682 57.405316 57.406536 57.412144 57.407340 57.402817 57.386425 57.412737 57.414389 57.393830 57.392214 57.394181 57.402676 57.386846 57.382950 80.072691 105.846426 561.934252 1.163029167871D+03 PT1185.200S Thu Feb 8 10:10:04 2018 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 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.028949 -0.222012 -0.478263 -0.703061 0.342426 0.170165 0.291171 0.230622 -0.577542 -0.382659 -0.423295 -0.386812 0.524706 -0.504980 -0.234050 -0.149610 0.231773 -0.820043 0.249059 0.249056 0.323463 0.243796 0.251499 0.265655 0.227431 0.253361 0.306401 0.242703 0.265278 0.242708 0.00000 -9.96369 -9.92327 -9.92028 -9.92025 -9.91889 -9.91871 -9.91856 -9.91746 -9.91745 -9.91631 -9.91476 -9.91289 -9.90577 -9.17739 -7.00309 -6.98943 -6.98914 -0.95946 -0.87242 -0.81989 -0.79454 -0.76248 -0.72681 -0.70700 -0.68931 -0.67689 -0.65097 -0.62697 -0.59695 -0.55448 -0.55164 -0.52721 -0.52054 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69834 -18.74644 -14.05223 -10.01696 -9.96597 -9.96369 -9.92327 -9.92028 -9.92025 -9.91889 -9.91871 -9.91856 -9.91746 -9.91745 -9.91631 -9.91476 -9.91289 -9.90577 -9.17739 -7.00309 -6.98943 -6.98914 -0.95946 -0.87242 -0.81989 -0.79454 -0.76248 -0.72681 -0.70700 -0.68931 -0.67689 -0.65097 -0.62697 -0.59695 -0.55448 -0.55164 -0.52721 -0.52054 -0.48411 -0.46556 -0.44070 -0.43361 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97458 1.01032 1.08684 0.92926 1.78882 1.79628 1.80250 0.22843 0.22784 0.22796 0.74559 0.84053 0.91330 0.70289 0.84402 0.98644 1.13252 0.85920 0.97334 0.86407 1.32024 1.04271 1.01460 0.43709 0.22718 0.38793 1.15915 0.83111 0.82413 0.74928 0.96939 0.98505 1.16386 0.12482 0.15737 0.48641 1.17420 0.81413 0.72012 0.69267 0.85893 0.91040 0.93353 0.18149 0.15971 0.24812 1.17439 0.81369 0.75300 0.44865 0.93220 0.89384 0.75521 -0.15683 -0.15617 0.21682 1.17432 0.81374 0.75127 0.46447 0.90203 0.92547 0.79251 -0.06827 -0.14877 0.22162 1.17438 0.81378 0.75337 0.42395 0.91302 0.90521 0.76797 -0.07507 -0.16093 0.20969 1.17436 0.81372 0.75449 0.45565 0.91493 0.91809 0.77443 -0.07185 -0.17067 0.22343 1.17429 0.81393 0.74237 0.61824 0.93216 0.93518 0.77601 0.12599 0.22425 0.23153 1.17435 0.81403 0.74881 0.54921 0.91915 0.93720 0.76425 0.09835 0.12845 0.23916 1.17436 0.81403 0.74903 0.56944 0.91383 0.94169 0.76524 0.03059 0.21100 0.24275 1.17432 0.81400 0.74636 0.54813 0.89786 0.94876 0.78657 0.01337 0.21263 0.23307 1.17439 0.81408 0.76551 0.30385 0.80560 0.95542 0.80636 -0.10188 -0.24945 0.20099 1.17433 0.81410 0.74491 0.56336 0.92156 0.90808 0.79788 0.16998 0.12323 0.26965 1.17438 0.81411 0.75252 0.52065 0.94436 0.89338 0.77789 0.15407 -0.03461 0.23822 1.17451 0.81394 0.75028 0.64692 0.81162 0.88580 0.82953 -0.03815 -0.03363 0.25310 1.17458 0.81419 0.79357 0.24808 0.89336 0.84457 0.72992 0.07180 0.05358 0.16424 1.17419 0.81430 0.72472 0.72653 0.87323 0.94097 0.92494 0.16367 0.25540 0.20173 0.50462 0.24441 0.50462 0.24441 0.50462 0.17388 0.51583 0.24316 0.51525 0.23768 0.51199 0.22492 0.51544 0.26500 0.51161 0.23446 0.49801 0.19076 0.50505 0.25780 0.50489 0.22502 0.50505 0.25780 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 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.073469 -0.258891 -0.450573 -0.693313 0.325201 0.171620 0.274648 0.213427 -0.573938 -0.372968 -0.411956 -0.375070 0.525131 -0.487078 -0.234966 -0.093945 0.212100 -0.799675 0.250974 0.250973 0.321498 0.241002 0.247065 0.263093 0.219552 0.253937 0.311229 0.237147 0.270090 0.237154 0.00000 1.29861473e+00 -7.80484928e-01 8.99598221e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3007 -1.9838 0.0023 3.8510 -108.8439 -101.5616 -115.8583 -25.4209 0.0324 -0.0174 -0.0893 7.1930 -7.1037 -25.4209 0.0324 -0.0174 271.2524 18.5490 -0.1274 16.3612 -30.2384 0.0037 42.1007 13.0006 -0.0119 0.0307 -8606.4282 -1052.2098 -137.1423 -727.1310 1.1790 -232.8235 0.5068 0.4193 0.6965 -1683.0183 -1558.6800 -222.8124 0.1860 0.2718 -41.5285 0 -1167.8538177 3.881E-9 1.074E-4 -0.0663723,5.3478348,-5.2814625,-18.8998309,0.0240901,-0.0129042 C01 [X(C15H12Cl1N1O1)] 1.2986147 -0.7804849 0.0008996 @ -0.000097603 -0.000045158 0.000000060 0.000052974 -0.000332192 0.000005886 0.000373607 -0.000046224 0.000003465 -0.000056727 -0.000018167 0.000000236 0.000089917 0.000158611 -0.000000485 0.000031993 -0.000190677 0.000000060 -0.000048347 0.000027283 -0.000000295 0.000111862 -0.000011055 0.000000359 -0.000036256 0.000030886 0.000000617 -0.000099369 0.000075599 -0.000000329 0.000094388 0.000112698 -0.000000341 -0.000099596 -0.000219960 0.000000267 -0.000331182 -0.000004892 -0.000000001 0.000204107 -0.000032079 0.000000235 -0.000203174 -0.000107678 0.000000060 0.000179691 0.000220198 -0.000000265 0.000026064 0.000312430 -0.000015004 -0.000393139 -0.000009453 0.000004257 -0.000002676 0.000021773 0.000003228 -0.000002777 0.000021568 -0.000003411 -0.000000480 0.000002807 -0.000000320 -0.000033836 -0.000015369 0.000000108 0.000060375 0.000018511 -0.000000059 0.000025063 0.000032818 0.000000050 -0.000023474 0.000000735 0.000000019 0.000011558 -0.000026199 0.000000038 -0.000091961 -0.000004321 0.000000982 0.000098273 -0.000009993 -0.000015501 0.000064087 0.000046923 0.000000150 0.000096639 -0.000009423 0.000015933 245.61959999999988 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000251934 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21441.inp" -scrdir="/scratch/" chk=000251934-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 000251934 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000393 0.000110 0.001632 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.714969e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.5919449029 212 492 212 67 67 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 30 30 30 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 0 245.61959999999988 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.701032 0.000000 9.605900 2.350026 0.000000 6.129148 5.140094 5.129101 0.000000 6.449548 4.274571 3.753753 1.524895 0.000000 5.410644 5.359104 4.248410 2.417563 1.427407 0.000000 4.623353 6.515386 6.123798 1.524114 2.385298 2.356596 0.000000 4.096833 6.606935 5.700682 2.418470 2.356136 1.472177 1.429779 0.000000 7.785946 2.915756 2.500464 2.636254 1.402941 2.472188 3.765148 3.694576 0.000000 6.007815 5.410895 3.735020 3.753573 2.457569 1.412371 3.744699 2.629670 2.868424 0.000000 4.115875 7.786616 7.521283 2.653109 3.772054 3.688654 1.405025 2.458929 5.127858 5.025194 0.000000 2.790990 7.942387 6.825761 3.761345 3.741159 2.620655 2.472822 1.413057 5.028395 3.325544 2.864203 0.000000 8.203917 2.998301 1.423980 3.890840 2.425502 2.826504 4.751267 4.276726 1.423823 2.466448 6.155215 5.417446 0.000000 7.414540 4.398875 2.429211 4.314256 2.804654 2.429356 4.733262 3.855993 2.470776 1.407665 6.102544 4.710723 1.425799 0.000000 2.792950 8.952699 8.413210 3.907554 4.760150 4.277536 2.439249 2.825605 6.160915 5.425375 1.418419 2.476503 7.001414 6.681548 0.000000 1.829214 8.988570 8.084360 4.301695 4.714923 3.835996 2.794224 2.409916 6.087962 4.706184 2.437603 1.407743 6.662307 6.070627 1.411050 0.000000 10.691937 1.265767 1.398966 5.626288 4.475318 5.281485 6.843400 6.666464 3.078905 5.001077 8.196024 7.901252 2.548534 3.777436 9.235149 9.076258 0.000000 12.044467 2.457016 2.452179 7.153395 5.963935 6.657140 8.343741 8.083101 4.581137 6.180487 9.708028 9.258077 3.840766 4.836978 10.714496 10.485413 1.530085 0.000000 6.685281 5.145767 5.429097 1.107498 2.191362 3.180860 2.194740 3.183607 2.999164 4.444940 3.027652 4.457124 4.312183 4.885196 4.338057 4.879571 5.763722 7.278119 0.000000 6.685306 5.145729 5.429085 1.107498 2.191370 3.180888 2.194750 3.183635 2.999147 4.444966 3.027649 4.457153 4.312179 4.885210 4.338065 4.879593 5.763706 7.278078 1.774471 0.000000 8.633576 2.196089 2.742351 2.947351 2.191149 3.472839 4.327820 4.545844 1.091569 3.959785 5.590757 5.930971 2.178240 3.454646 6.766987 6.876585 2.784337 4.306423 3.060023 3.059979 0.000000 5.587117 6.441972 4.600247 4.607515 3.459582 2.190376 4.289652 2.959244 3.963695 1.095334 5.415720 3.171101 3.455398 2.171440 5.538187 4.573854 5.933394 6.999507 5.318486 5.318519 5.054966 0.000000 4.969224 8.016742 8.058072 2.956165 4.331423 4.538835 2.182978 3.459798 5.582831 5.925835 1.095581 3.959707 6.756897 6.890170 2.176277 3.428986 8.577196 10.105966 3.082191 3.082172 5.853594 6.412223 0.000000 2.916430 8.287046 6.884809 4.615581 4.287717 2.955504 3.475103 2.197952 5.425449 3.178579 3.957866 1.093814 5.536117 4.579040 3.461650 2.178841 8.079781 9.336878 5.329351 5.329380 6.421696 2.670700 5.053287 0.000000 8.042376 4.892815 2.628786 5.411201 3.902579 3.425589 5.769110 4.782032 3.460267 2.170955 7.114047 5.458078 2.185237 1.097992 7.592714 6.855046 4.023890 4.772801 5.967186 5.967204 4.353071 2.494511 7.941214 5.136467 0.000000 2.909039 9.938993 9.485909 4.829698 5.801216 5.370218 3.436782 3.918972 7.195038 6.511844 2.191183 3.457335 8.079054 7.774963 1.093597 2.176207 10.273731 11.764479 5.159951 5.159953 7.744574 6.584009 2.517369 4.349654 8.680976 0.000000 9.933563 3.222182 1.023149 5.954352 4.501942 4.736737 6.810270 6.208861 3.379877 3.933887 8.215291 7.200671 2.076440 2.528168 8.996763 8.527130 2.061802 2.504234 6.304542 6.304526 3.746841 4.612273 8.833329 7.106925 2.275770 10.084310 0.000000 12.230539 3.182027 2.758886 7.598329 6.346186 6.916010 8.714000 8.357149 5.012257 6.317277 10.089853 9.468086 4.131269 4.951556 11.036606 10.731053 2.189631 1.105930 7.660136 7.864817 4.855893 7.054266 10.539511 9.472662 4.743566 12.097592 2.557870 0.000000 12.840564 2.563401 3.369284 7.628229 6.583626 7.430223 8.924570 8.810350 5.180696 7.092422 10.247588 10.049775 4.673190 5.796045 11.338827 11.220218 2.148771 1.099020 7.659704 7.659661 4.691765 7.967439 10.544804 10.208881 5.822085 12.361297 3.572912 1.792138 0.000000 12.230460 3.181951 2.758874 7.598234 6.346108 6.915947 8.713905 8.357073 5.012181 6.317240 10.089747 9.468014 4.131227 4.951536 11.036506 10.730968 2.189625 1.105931 7.864769 7.659989 4.855798 7.054241 10.539396 9.472603 4.743583 12.097485 2.557888 1.791184 1.792135 0.000000 C15H12ClNO 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 0 245.61959999999988 AuxInfo=1/0/N:18,11,15,14,10,4,9,12,17,7,5,16,13,6,8,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s1s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s15;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3183740 0.1425323 0.1288363 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= 9316 NPrTT= 47384 LenC2= 7938 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.94D-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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1167.52892294322 -1167.45536997646 0.073552966762 -1167.71728303556 -0.261913059097 -1167.71525162082 0.002031414741 -1167.82600372921 -0.110752108395 -1167.85231632333 -0.026312594118 -1167.85330589226 -0.000989568928 -1167.85364337431 -0.000337482046 -1167.85366677063 -0.000023396320 -1167.85381952041 -0.000152749788 -1167.85381840523 0.000001115181 -1167.85381996104 -0.000001555804 -1167.85382000698 -0.000000045941 -1167.85382004172 -0.000000034742 -1167.85382004637 -0.000000004653 -1167.85382004670 -0.000000000325 -1167.85382004672 -0.000000000020 -1167.85382004675 -0.000000000030 -1167.85382005 18 1.163029031565e+03 -5.237121028579e+03 1.657646232064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735088. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 8.40D+02 2.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.28D+02 2.27D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 8.05D-01 1.37D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 7.02D-04 3.51D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.49D-07 2.93D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.94D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.74D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.775 3.951 183.166 0.000 0.000 77.222 576.806 -6.420 414.450 0.001 0.001 119.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1865.200S Thu Feb 8 10:17:59 2018 -100.69835 -18.74645 -14.05224 -10.01696 -9.96597 -9.96369 -9.92327 -9.92029 -9.92024 -9.91889 -9.91871 -9.91856 -9.91746 -9.91746 -9.91631 -9.91476 -9.91289 -9.90577 -9.17740 -7.00309 -6.98944 -6.98915 -0.95946 -0.87242 -0.81989 -0.79454 -0.76248 -0.72681 -0.70700 -0.68931 -0.67689 -0.65097 -0.62697 -0.59695 -0.55448 -0.55164 -0.52722 -0.52055 -0.48412 -0.46556 -0.44071 -0.43361 -0.42691 -0.41608 -0.40625 -0.40287 -0.39479 -0.39250 -0.37774 -0.37361 -0.36610 -0.35963 -0.35384 -0.34519 -0.33800 -0.32777 -0.32271 -0.30813 -0.30402 -0.29256 -0.27549 -0.26492 -0.24150 -0.23146 -0.21838 -0.21185 -0.19015 -0.07333 -0.05279 -0.03725 -0.03481 -0.01215 0.00531 0.03750 0.07183 0.08000 0.09079 0.09174 0.10686 0.11413 0.12280 0.12825 0.12913 0.13483 0.14726 0.15226 0.16348 0.17113 0.17778 0.18250 0.19200 0.19942 0.20720 0.21537 0.22193 0.22884 0.24284 0.24745 0.25276 0.25996 0.26851 0.27374 0.27857 0.28384 0.29024 0.29758 0.29887 0.30384 0.32152 0.32376 0.32413 0.33672 0.34874 0.35397 0.36047 0.36144 0.36469 0.37044 0.37194 0.37924 0.39328 0.39358 0.40244 0.41010 0.41182 0.42648 0.42833 0.44062 0.44097 0.45032 0.46959 0.49002 0.49447 0.49901 0.50900 0.51608 0.51903 0.52735 0.53592 0.54797 0.58759 0.59587 0.60249 0.60998 0.62893 0.63750 0.65722 0.66419 0.69736 0.69786 0.70971 0.72598 0.73279 0.75728 0.76220 0.78349 0.79056 0.82325 0.83839 0.85075 0.88567 0.90919 0.92442 0.93654 0.94662 0.95413 0.96339 0.97443 0.99684 1.00429 1.03631 1.04156 1.07368 1.09638 1.12313 1.13449 1.14895 1.15366 1.19341 1.20198 1.21377 1.22378 1.22931 1.29966 1.37630 1.39820 1.42180 1.43693 1.47664 1.67522 5.87980 5.91254 5.91532 8.82275 22.26064 22.40239 22.43645 22.52102 22.56769 22.58954 22.60222 22.61823 22.64254 22.67327 22.70405 22.72738 22.74520 22.78685 22.81594 31.48437 41.53564 217.72664 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 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.073495 -0.258896 -0.450643 -0.693312 0.325112 0.171476 0.274619 0.213505 -0.573936 -0.372886 -0.411940 -0.375028 0.525195 -0.487096 -0.234983 -0.093899 0.212143 -0.799692 0.250972 0.250972 0.321509 0.241005 0.247064 0.263097 0.219554 0.253934 0.311249 0.237151 0.270093 0.237157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C C C C C C C -0.073495 -0.258896 -0.139393 -0.191368 0.325112 0.171476 0.274619 0.213505 -0.252427 -0.131882 -0.164876 -0.111930 0.525195 -0.267541 0.018951 -0.093899 0.212143 -0.055292 0.00000 -1.26476404e+00 -8.34458896e-01 3.21021405e-05 3.43775022e+02 3.95113567e+00 1.83165736e+02 2.80656031e-04 2.42528246e-04 7.72215375e+01 -82.8027 -9.6569 -1.8718 -0.0008 0.0017 0.0024 3.8732 33.1812 61.6132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -82.7975 33.1718 61.6049 90.0728 96.8171 113.8876 148.9076 177.9136 230.6112 263.4809 270.6746 290.4558 349.2287 351.1895 361.8540 426.5406 438.9776 450.7215 507.4912 529.6624 551.0124 577.3869 598.3411 607.7297 645.2480 648.2779 669.5859 699.3697 750.2590 759.3822 767.9837 808.3843 824.6714 828.4506 882.2251 909.0826 922.6111 932.8363 944.3802 947.9478 976.8571 991.4900 1009.2192 1029.9029 1061.7875 1109.4544 1133.0522 1135.2113 1149.9591 1185.4535 1203.7034 1218.5562 1234.6672 1266.6289 1281.1129 1297.8575 1371.1109 1375.2350 1381.8735 1410.8245 1426.0523 1442.6518 1454.1458 1456.8114 1467.4362 1490.2195 1512.8866 1581.0725 1594.7216 1612.3714 1630.2557 1631.9837 2986.6649 2987.0372 3031.1865 3072.1200 3109.6041 3136.6641 3137.9433 3146.7722 3160.1894 3172.5222 3183.9987 3520.9469 1.0449 7.4242 4.8982 6.4074 5.2003 4.0069 8.9462 4.1070 3.1053 4.5234 7.7050 3.3527 6.7560 4.2203 6.3422 2.8098 2.8904 5.0764 4.1435 3.6020 4.5368 3.3291 6.3546 2.9685 6.3251 1.1907 6.9169 2.9446 5.0347 3.5031 5.2812 1.3389 1.5324 5.2649 1.5413 1.5967 4.0956 3.6507 1.3815 1.3588 1.8196 1.9617 3.8432 1.6584 2.2372 2.0141 1.7418 1.1470 1.4638 2.0049 1.7539 2.0379 2.4541 1.4090 1.9577 2.2290 3.7410 1.3720 4.6403 3.7264 1.1801 1.6118 2.5814 2.1598 1.0469 3.7259 2.0569 8.0933 6.3118 7.5991 6.7348 5.1282 1.0611 1.0384 1.0993 1.0984 1.0887 1.0902 1.0978 1.0954 1.0929 1.0953 1.0934 1.0764 0.0042 0.0048 0.0110 0.0306 0.0287 0.0306 0.1169 0.0766 0.0973 0.1850 0.3326 0.1666 0.4855 0.3067 0.4893 0.3012 0.3282 0.6076 0.6287 0.5954 0.8116 0.6539 1.3404 0.6460 1.5516 0.2948 1.8271 0.8486 1.6697 1.1902 1.8352 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