Gaussian 09 GINC-KIMIK2064 CBGUSER 000220371 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2391.inp" -scrdir="/scratch/" chk=000220371.chk nprocshared=4 mem=3GB #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 000220371 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 6 4 4 15 6 7 19 20 8 21 9 10 11 12 13 22 14 23 16 24 17 25 15 26 15 27 18 28 18 29 30 1.8078 1.2206 1.2212 1.4766 1.532 1.5027 1.1134 1.1131 1.5041 1.1181 1.4051 1.4059 1.403 1.4025 1.3933 1.0923 1.3932 1.0898 1.3976 1.0888 1.3974 1.0904 1.4043 1.0959 1.4041 1.0957 1.3985 1.0893 1.3987 1.0894 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 19 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 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 3 15 15 7 19 20 19 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 22 22 14 23 23 16 24 24 17 25 25 15 26 26 15 27 27 13 14 14 18 28 28 18 29 29 17 30 30 124.6577 117.7182 117.6241 111.5294 109.0727 110.2377 110.8536 110.5564 104.3506 108.3267 108.4158 105.3847 111.9693 110.7815 111.6639 120.1508 119.9337 119.9154 119.3477 120.8177 119.8332 120.2773 120.0059 119.7123 120.2882 120.1621 119.5497 119.9522 120.4062 119.6411 119.9524 120.1863 119.8566 119.238 120.9925 119.7694 119.2211 121.0494 119.7295 119.5136 119.4269 121.0596 120.1698 119.8351 119.9947 120.1879 119.8288 119.9829 119.9034 120.0509 120.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 1 1 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 13 14 1 8 21 1 8 21 1 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 28 18 28 18 29 18 29 4 14 4 14 4 13 4 13 17 30 17 30 16 30 16 30 -0.8378 179.216 179.2353 -0.7109 70.8187 -169.6784 -44.3081 -166.4086 -46.9057 78.4645 -52.3937 67.1093 -167.5205 -85.9166 93.9504 152.3356 -27.7974 37.1141 -143.0189 -131.4957 48.9352 109.0537 -70.5154 -15.8294 164.6015 179.8922 0.6692 0.0251 -179.1979 179.9844 0.0283 -0.1483 179.8956 -179.2074 1.0472 0.366 -179.3794 179.2856 -1.4989 -0.2813 178.9341 0.1711 -179.7728 179.3964 -0.5475 0.0714 -179.9347 -179.9722 0.0217 -0.1819 -179.9502 179.5654 -0.2028 0.0123 179.7685 -179.2057 0.5504 179.8044 -0.2503 -0.251 179.6943 -179.9256 0.129 0.0804 -179.865 -0.0875 -179.8475 179.6804 -0.0796 0.1725 179.9326 -179.5832 0.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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= 7942 LenP2D= 25771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.30D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00163 0.00434 0.00678 0.01537 0.01582 0.01652 0.02015 0.02039 0.02061 0.02078 0.02088 0.02100 0.02102 0.02107 0.02110 0.02115 0.02116 0.02122 0.02126 0.02127 0.02149 0.03589 0.04582 0.05570 0.05959 0.09261 0.09820 0.11280 0.12705 0.13847 0.15902 0.15987 0.15988 0.16000 0.16000 0.16002 0.16006 0.16032 0.16108 0.18964 0.21992 0.22000 0.22003 0.22346 0.22860 0.23508 0.23603 0.24255 0.24997 0.25019 0.25062 0.25425 0.27302 0.30367 0.31755 0.32098 0.32318 0.32421 0.32800 0.34147 0.34195 0.34472 0.34695 0.34825 0.34830 0.34884 0.34911 0.34967 0.34996 0.41392 0.41683 0.41781 0.41798 0.44846 0.45119 0.45256 0.45583 0.45750 0.45846 0.46635 0.47452 0.71378 0.94983 RFO step: Lambda=-1.99146422D-08. 1 2 0.00116231 0.00000065 0.00000035 0.00000002 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 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 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 3.66691 2.44084 2.44195 2.80261 2.92235 2.87129 2.09449 2.08617 2.85145 2.08175 2.68166 2.68498 2.68047 2.68314 2.66082 2.06823 2.65998 2.07217 2.66926 2.07292 2.66490 2.07044 2.66802 2.06549 2.66840 2.06558 2.67074 2.06992 2.67486 2.07022 2.07025 2.16343 2.06013 2.05963 1.98634 1.85611 1.90441 1.91401 1.92948 1.86859 1.88089 1.90059 1.77872 2.01620 1.93153 1.93946 2.11381 2.09547 2.07385 2.08180 2.12542 2.07596 2.11210 2.08252 2.08851 2.11456 2.08696 2.08162 2.10604 2.08532 2.09182 2.10224 2.09421 2.08659 2.07026 2.12820 2.08472 2.06738 2.13102 2.08476 2.07836 2.07661 2.12822 2.09414 2.09289 2.09615 2.09834 2.09218 2.09265 2.08961 2.09701 2.09655 -0.00433 3.13338 3.13756 -0.00793 1.19278 -2.96125 -0.73831 -2.98124 -0.85208 1.37085 -0.97119 1.15797 -2.90228 -1.69444 1.43677 2.51231 -0.63967 0.45593 -2.69605 -1.80407 1.34026 2.36053 -0.77832 0.14158 -2.99727 3.13166 0.00190 0.00033 -3.12944 -3.12934 0.02331 0.00210 -3.12844 -3.13003 0.01678 0.00890 -3.12748 3.13209 -0.02799 -0.00677 3.11633 -0.00170 -3.14085 3.12802 -0.01113 -0.00304 -3.13762 3.12754 -0.00705 -0.00535 3.14094 3.13101 -0.00588 0.00111 3.13671 -3.12207 0.01352 3.13831 0.00073 -0.00567 3.13993 -3.13598 0.00161 -0.00120 3.13638 -0.00044 -3.13735 3.13644 -0.00046 0.00254 3.13945 -3.13305 0.00386 0.00005 -0.00005 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00041 -0.00037 -0.00032 -0.00132 -0.00127 -0.00130 -0.00126 -0.00134 -0.00130 0.00005 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00006 0.00005 0.00001 0.00000 -0.00003 -0.00012 0.00001 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 -0.00003 -0.00003 0.00011 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00003 0.00005 0.00001 -0.00004 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00008 0.00007 0.00008 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00003 0.00008 0.00007 -0.00003 0.00006 -0.00005 3.66718 2.44077 2.44187 2.80273 2.92225 2.87131 2.09451 2.08619 2.85143 2.08175 2.68167 2.68497 2.68045 2.68316 2.66083 2.06823 2.66000 2.07218 2.66929 2.07292 2.66489 2.07044 2.66800 2.06549 2.66838 2.06558 2.67073 2.06992 2.67489 2.07022 2.07025 2.16352 2.06007 2.05959 1.98647 1.85606 1.90441 1.91397 1.92951 1.86850 1.88088 1.90057 1.77865 2.01608 1.93164 1.93956 2.11381 2.09549 2.07385 2.08184 2.12535 2.07599 2.11210 2.08254 2.08849 2.11456 2.08697 2.08160 2.10602 2.08535 2.09180 2.10223 2.09417 2.08663 2.07025 2.12818 2.08475 2.06737 2.13100 2.08480 2.07834 2.07661 2.12824 2.09414 2.09287 2.09616 2.09834 2.09219 2.09264 2.08961 2.09702 2.09654 -0.00441 3.13329 3.13750 -0.00799 1.19245 -2.96169 -0.73862 -2.98158 -0.85253 1.37054 -0.97166 1.15739 -2.90272 -1.69435 1.43690 2.51240 -0.63953 0.45613 -2.69580 -1.80597 1.33868 2.35874 -0.77980 0.13964 -2.99889 3.13169 0.00194 0.00031 -3.12944 -3.12935 0.02325 0.00214 -3.12845 -3.12972 0.01703 0.00891 -3.12753 3.13177 -0.02833 -0.00678 3.11631 -0.00171 -3.14086 3.12800 -0.01115 -0.00307 -3.13768 3.12755 -0.00705 -0.00532 3.14094 3.13110 -0.00584 0.00108 3.13669 -3.12209 0.01352 3.13832 0.00074 -0.00565 3.13995 -3.13596 0.00163 -0.00117 3.13642 -0.00051 -3.13731 3.13641 -0.00039 0.00261 3.13942 -3.13299 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004333 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.707794e-08 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 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 6 4 4 15 6 7 19 20 8 21 9 10 11 12 13 22 14 23 16 24 17 25 15 26 15 27 18 28 18 29 30 1.9404 1.2916 1.2922 1.4831 1.5464 1.5194 1.1084 1.104 1.5089 1.1016 1.4191 1.4208 1.4184 1.4199 1.408 1.0945 1.4076 1.0965 1.4125 1.0969 1.4102 1.0956 1.4119 1.093 1.4121 1.0931 1.4133 1.0954 1.4155 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 3 6 6 6 7 7 19 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 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 3 15 15 7 19 20 19 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 22 22 14 23 23 16 24 24 17 25 25 15 26 26 15 27 27 13 14 14 18 28 28 18 29 29 17 30 30 123.9552 118.0368 118.008 113.8087 106.3471 109.1148 109.6648 110.5508 107.0621 107.7669 108.8956 101.9129 115.5195 110.6684 111.1229 121.1126 120.0618 118.823 119.2781 121.7777 118.944 121.0144 119.3194 119.6627 121.1552 119.5739 119.2678 120.6671 119.48 119.8522 120.4496 119.9895 119.5525 118.6171 121.937 119.4458 118.4522 122.0987 119.4479 119.081 118.9807 121.9379 119.9853 119.9137 120.1004 120.2262 119.8729 119.9 119.726 120.1498 120.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 7 7 7 19 19 19 20 20 20 6 6 19 19 20 20 1 1 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 13 14 1 8 21 1 8 21 1 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 16 24 16 24 17 25 17 25 15 26 15 26 15 27 15 27 18 28 18 28 18 29 18 29 4 14 4 14 4 13 4 13 17 30 17 30 16 30 16 -0.2479 179.5292 179.7687 -0.4542 68.3414 -169.6669 -42.302 -170.8125 -48.8208 78.5441 -55.6451 66.3466 -166.2885 -97.0842 82.3206 143.9447 -36.6504 26.1226 -154.4725 -103.3654 76.7915 135.2487 -44.5944 8.112 -171.7311 179.4307 0.1087 0.0186 -179.3034 -179.298 1.3354 0.1204 -179.2462 -179.3377 0.9613 0.5099 -179.1912 179.4556 -1.604 -0.388 178.5524 -0.0977 -179.9572 179.2221 -0.6374 -0.1739 -179.7722 179.1946 -0.4037 -0.3065 179.9629 179.3934 -0.3371 0.0639 179.72 -178.8812 0.7749 179.8121 0.0419 -0.3248 179.905 -179.6782 0.0923 -0.069 179.7015 -0.0251 -179.7567 179.705 -0.0266 0.1456 179.8772 -179.5104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933305 0.000000 7.454201 2.162534 0.000000 6.595054 1.220628 1.221182 0.000000 2.712270 6.427165 6.424138 5.767043 0.000000 1.807750 7.114304 7.135934 6.488079 1.531950 0.000000 3.217899 4.951698 4.949923 4.264311 1.502735 2.508931 0.000000 2.692258 8.598208 8.552319 7.948751 2.516598 1.504107 3.839067 0.000000 3.239685 4.131675 4.724156 3.763374 2.520648 3.307135 1.405108 4.698569 0.000000 4.368990 4.724192 4.128114 3.762223 2.518559 3.377526 1.405881 4.618224 2.433350 0.000000 3.853585 9.412163 9.089948 8.643442 3.506106 2.509836 4.706821 1.403004 5.749879 5.150484 0.000000 3.079472 9.333285 9.507157 8.796229 3.184919 2.527994 4.609706 1.402493 5.251990 5.601902 2.427587 0.000000 4.389195 2.739841 3.575832 2.489057 3.802223 4.538718 2.426917 5.989454 1.393345 2.808795 6.943562 6.624273 0.000000 5.282980 3.575154 2.736341 2.487795 3.800906 4.591350 2.427582 5.926959 2.809330 1.393184 6.454321 6.906630 2.445045 0.000000 5.281558 2.312332 2.311656 1.476587 4.290458 5.057439 2.787726 6.502861 2.413489 2.412976 7.238065 7.336187 1.404307 1.404115 0.000000 4.963662 10.781261 10.448356 10.012253 4.688106 3.796620 5.997599 2.424813 7.030503 6.454605 1.397601 2.798520 8.271158 7.785794 8.594647 0.000000 4.390663 10.712610 10.812464 10.144152 4.453897 3.808317 5.922057 2.424176 6.630565 6.819593 2.798151 1.397375 8.005673 8.163920 8.677305 2.421214 0.000000 5.184142 11.373506 11.239919 10.694496 5.076117 4.304892 6.515319 2.800922 7.409867 7.188052 2.423538 2.423734 8.739604 8.551837 9.238358 1.398470 1.398669 0.000000 3.692557 7.037486 6.747207 6.249103 1.113424 2.168255 2.165448 2.662991 3.403445 2.662225 3.320988 3.375989 4.560598 4.034771 4.799899 4.380444 4.422796 4.844171 0.000000 2.832937 6.760347 7.020627 6.246640 1.113122 2.183037 2.161466 2.837612 2.701747 3.366599 4.040099 2.988985 4.060736 4.532185 4.797046 5.038239 4.244743 5.123516 1.758728 0.000000 2.364412 6.898398 6.701605 6.180807 2.193708 1.118059 2.665792 2.180372 3.553960 3.127364 2.629349 3.448011 4.556438 4.231866 4.828287 4.020196 4.595734 4.824932 2.648685 3.109422 0.000000 2.814712 4.798804 5.688960 4.641625 2.729167 3.346198 2.168521 4.603610 1.092289 3.423503 5.821345 4.895227 2.154804 3.901565 3.405038 7.016790 6.271748 7.210264 3.742207 2.531470 3.842724 0.000000 4.822144 5.685034 4.790572 4.636517 2.727183 3.475339 2.168834 4.462985 3.422149 1.089812 4.727168 5.546519 3.898606 2.150871 3.401195 5.959260 6.626764 6.805003 2.451859 3.684587 3.123574 4.325472 0.000000 4.171305 9.099732 8.583741 8.253890 3.696645 2.716924 4.632189 2.168013 5.758542 4.805058 1.088818 3.417436 6.811500 6.023999 6.916970 2.154996 3.886925 3.407260 3.466650 4.469791 2.377620 6.008814 4.275373 0.000000 2.793716 8.950837 9.351787 8.533927 3.136571 2.743782 4.453591 2.166508 4.835478 5.632301 3.417470 1.090376 6.216680 6.857877 7.096369 3.888819 2.158386 3.410328 3.562151 2.613132 3.806199 4.290187 5.767978 4.321897 0.000000 4.872208 2.431360 3.907331 2.696577 4.690380 5.345401 3.426797 6.780901 2.171396 3.904564 7.816279 7.296785 1.095900 3.432814 2.168252 9.127466 8.687797 9.515112 5.524933 4.786743 5.421674 2.499073 4.994367 7.737541 6.770765 0.000000 6.249281 3.904363 2.425552 2.693789 4.688638 5.425297 3.427632 6.683859 3.904847 2.171642 7.036125 7.746937 3.432340 1.095653 2.167446 8.338607 8.945267 9.208953 4.745925 5.484691 4.935481 4.997082 2.495785 6.480340 7.790308 4.327880 0.000000 5.895927 11.481164 10.987763 10.648749 5.552498 4.666096 6.778466 3.411401 7.884983 7.064996 2.157467 3.887811 9.066606 8.360486 9.269248 1.089296 3.408670 2.159951 5.145149 6.002784 4.696614 7.956812 6.450960 2.478027 4.978092 9.962627 8.802939 0.000000 5.022195 11.366743 11.598340 10.869204 5.198786 4.683323 6.659878 3.410842 7.242781 7.651607 3.887583 2.157318 8.632633 8.980121 9.405893 3.408694 1.089444 2.160126 5.210160 4.788825 5.557419 6.760039 7.521786 4.976342 2.482115 9.237048 9.806392 4.308743 0.000000 6.224119 12.455772 12.298777 11.769262 6.128769 5.393915 7.580426 3.889955 8.479872 8.228348 3.410119 3.410180 9.816731 9.599590 10.311611 2.160333 2.160451 1.089034 5.837237 6.128998 5.892324 8.258166 7.798141 4.305038 4.308402 10.587644 10.229909 2.488385 2.488372 0.000000 1.2233179 0.1449013 0.1358647 -9.96820 -9.94235 -9.93572 -9.93416 -9.93105 -9.93059 -9.93014 -9.92740 -9.91913 -9.91730 -9.91685 -9.91631 -9.91611 -9.17904 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AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102715 0.000000 7.533187 2.280940 0.000000 6.676404 1.291637 1.292224 0.000000 2.826330 6.527960 6.522716 5.817935 0.000000 1.940444 7.304506 7.237591 6.587208 1.546439 0.000000 3.320250 5.036353 5.036449 4.298606 1.519420 2.568497 0.000000 2.817549 8.794314 8.669580 8.060389 2.584359 1.508922 3.925117 0.000000 3.484912 4.185226 4.805443 3.780408 2.559430 3.489803 1.419073 4.876013 0.000000 4.358767 4.802972 4.182407 3.777950 2.547599 3.347007 1.420828 4.638638 2.444712 0.000000 3.737109 9.679586 9.317835 8.852341 3.763125 2.526318 4.946772 1.418446 6.005420 5.367344 0.000000 3.483995 9.494704 9.560473 8.853918 3.090109 2.559177 4.582695 1.419859 5.372113 5.500532 2.444862 0.000000 4.592113 2.778011 3.653255 2.495656 3.856294 4.714074 2.460778 6.165048 1.408044 2.829817 7.192920 6.755714 0.000000 5.291796 3.652264 2.775683 2.494545 3.849342 4.608156 2.463631 5.976932 2.833469 1.407599 6.663374 6.859343 2.469105 0.000000 5.367185 2.380894 2.381027 1.483077 4.334864 5.148908 2.815535 6.609385 2.424911 2.422629 7.455062 7.376391 1.411854 1.412056 0.000000 4.911231 11.061020 10.685934 10.232007 4.937938 3.831786 6.237482 2.459881 7.292714 6.675286 1.412511 2.826198 8.529895 8.002422 8.820651 0.000000 4.717133 10.896918 10.896159 10.230984 4.443213 3.849936 5.950014 2.456445 6.777440 6.780733 2.821114 1.410205 8.161571 8.164278 8.751761 2.446401 0.000000 5.319457 11.616912 11.411502 10.859347 5.215855 4.350970 6.664497 2.842333 7.626766 7.293333 2.447041 2.449897 8.958587 8.673263 9.400898 1.413297 1.415476 0.000000 3.798826 7.107373 6.827564 6.275943 1.108356 2.141205 2.161138 2.714900 3.392619 2.706223 3.713882 3.138574 4.570689 4.083370 4.820587 4.751022 4.313809 5.000740 0.000000 2.928750 6.842281 7.140735 6.299725 1.103955 2.174460 2.169100 2.888943 2.694468 3.425255 4.251466 2.897220 4.084984 4.605823 4.842015 5.267845 4.246930 5.268685 1.779097 0.000000 2.421030 7.104157 6.780459 6.278021 2.192626 1.101612 2.714933 2.165281 3.745846 3.049247 2.612914 3.465477 4.747181 4.213182 4.916162 4.021804 4.618619 4.843581 2.609221 3.084558 0.000000 3.199109 4.844326 5.775891 4.661954 2.761957 3.592948 2.175468 4.834544 1.094459 3.435883 6.084919 5.105012 2.169270 3.927866 3.419508 7.290817 6.491695 7.467244 3.713946 2.480716 4.100006 0.000000 4.749178 5.772629 4.838060 4.657983 2.747148 3.357357 2.181528 4.412105 3.439276 1.096547 4.927952 5.349168 3.926312 2.166324 3.417160 6.163948 6.504051 6.859061 2.520892 3.755601 2.919396 4.342840 0.000000 3.874011 9.395641 8.875254 8.512980 4.038772 2.720369 4.954254 2.178693 6.044696 5.145413 1.096942 3.438997 7.090077 6.332003 7.192987 2.177380 3.918021 3.440099 4.032453 4.733290 2.343156 6.271623 4.651156 0.000000 3.431466 9.064318 9.334344 8.526990 2.860917 2.782401 4.298825 2.184385 4.881569 5.402104 3.440901 1.095627 6.289403 6.705806 7.058622 3.921667 2.170988 3.439115 3.055711 2.291641 3.842045 4.462838 5.428201 4.348490 0.000000 5.137993 2.432749 3.974920 2.692134 4.749469 5.563608 3.461221 6.994711 2.192142 3.922483 8.070696 7.497117 1.093010 3.448515 2.169158 9.394692 8.903560 9.767007 5.529454 4.806637 5.662739 2.528003 5.018948 7.996406 6.942328 0.000000 6.210196 3.972706 2.428980 2.690295 4.739637 5.407432 3.464832 6.703568 3.926163 2.193458 7.231300 7.661076 3.448538 1.093058 2.169403 8.543424 8.908494 9.305276 4.813251 5.571485 4.867965 5.020571 2.524715 6.791712 7.595544 4.332592 0.000000 5.746709 11.792550 11.281307 10.914900 5.866480 4.702256 7.079499 3.449799 8.177772 7.374042 2.176729 3.921544 9.355536 8.653764 9.546019 1.095355 3.440674 2.179443 5.638762 6.287910 4.696872 8.241492 6.775696 2.504785 5.016991 10.243668 9.099234 0.000000 5.451994 11.521953 11.637328 10.917337 5.119377 4.731247 6.629215 3.447318 7.351896 7.547097 3.916608 2.174348 8.756209 8.922473 9.436777 3.439113 1.095515 2.179383 4.979387 4.723793 5.590358 6.957158 7.322805 5.013495 2.496278 9.435929 9.705506 4.346343 0.000000 6.360092 12.707203 12.480741 11.943833 6.279385 5.446478 7.740271 3.937859 8.702531 8.350011 3.440691 3.442163 10.042511 9.735150 10.484304 2.180115 2.181796 1.095527 6.010207 6.288980 5.917212 8.517562 7.874116 4.345904 4.342143 10.844961 10.342552 2.512879 2.511390 0.000000 1.1609366 0.1379969 0.1325828 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= 201 202 202 202 202 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 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 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 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= 7885 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.84D-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= 200 200 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.42001371011 -1204.44806170944 -0.028047999331 -1204.77049629655 -0.322434587106 -1204.78751296236 -0.017016665815 -1204.80358443184 -0.016071469481 -1204.80564707098 -0.002062639136 -1204.80578706659 -0.000139995612 -1204.80578590769 0.000001158903 -1204.80579920448 -0.000013296788 -1204.80575869769 0.000040506786 -1204.80575861795 0.000000079737 -1204.80575869779 -0.000000079840 -1204.80575876378 -0.000000065984 -1204.80575909702 -0.000000333244 -1204.80575910466 -0.000000007642 -1204.80575910481 -0.000000000145 -1204.80575910484 -0.000000000036 -1204.80575910488 -0.000000000032 -1204.80575910 18 1.200953429566e+03 -5.428794936347e+03 1.722899325613e+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= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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. -2.39900936e+00 -6.61566328e-01 -5.53747704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 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 0.008307811 0.038704453 0.010156773 0.045910467 0.083321691 -0.014817849 0.037554877 -0.082732026 0.031236028 -0.067280624 -0.000751295 -0.013359638 -0.000623388 -0.006950937 -0.014080904 -0.005946159 -0.026056767 0.004049906 -0.007266758 -0.002605345 -0.007280763 0.005596712 -0.002341586 0.006090073 -0.001153687 0.005703021 -0.002433537 -0.002414273 -0.002047907 0.000918060 0.002877223 -0.002507513 0.002847707 0.000881800 0.003418824 -0.006555682 0.012458074 0.009832883 0.000066322 0.012058130 -0.009955564 0.005971327 -0.011597730 0.000064204 -0.001997152 -0.005849130 -0.008213947 0.004943674 -0.003301894 0.005944585 -0.007369857 -0.010819628 -0.002800190 -0.000668019 0.001406700 0.002292801 0.005381907 -0.001064617 0.000225650 0.005882514 -0.003988698 0.001694282 -0.009290457 -0.000374661 -0.000099251 -0.001222438 -0.002565750 -0.003197181 -0.000367149 0.003541254 -0.002102836 0.003572184 0.001579802 0.002854252 -0.000869132 0.000319775 -0.001988237 0.000388678 0.000674681 0.001729312 -0.000525776 -0.002159808 -0.002979681 0.002368417 -0.002333237 0.002256887 -0.002720192 -0.004427266 -0.000712583 -0.000315027 0.083321691 0.017478235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.82736535987 -1204.82748484007 -0.000119480194 -1204.82748526113 -0.000000421061 -1204.82754726232 -0.000062001187 -1204.82753394911 0.000013313212 -1204.82754736321 -0.000013414106 -1204.82754795143 -0.000000588218 -1204.82754805456 -0.000000103131 -1204.82754806472 -0.000000010164 -1204.82754806487 -0.000000000149 -1204.82754806492 -0.000000000050 -1204.82754806491 0.000000000012 -1204.82754806 12 1.199869699507e+03 -5.376306917034e+03 1.697432063238e+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= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.00009 -0.00833 0.03032 -0.02116 0.01872 -0.06782 0.06060 0.08382 0.07704 -0.00742 -0.00081 -0.05789 -0.01661 0.04755 0.04593 0.04705 0.00801 -0.00419 -0.03673 0.00016 -0.00023 -0.00045 0.00464 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74384 1.22402 0.97431 1.01186 1.08122 0.93440 1.80205 1.78539 1.79969 0.22780 0.22943 0.22818 0.90928 0.69402 0.87727 0.97351 0.64323 0.94009 1.13276 0.85882 0.99136 0.93091 1.22829 0.99546 1.06175 0.37829 0.25508 0.37558 1.13276 0.85883 0.99112 0.93092 1.29176 0.96534 1.02866 0.41321 0.23964 0.35825 1.15967 0.83046 0.89545 0.64539 1.00483 0.94175 0.96005 0.18127 0.05728 0.29624 1.17425 0.81412 0.72174 0.69675 0.86533 0.94510 0.87356 0.07393 0.29445 0.11399 1.17456 0.81382 0.72433 0.86029 0.90648 0.71997 0.89648 0.11329 0.17018 0.19963 1.17444 0.81390 0.75970 0.41228 0.90063 0.91199 0.75154 -0.15399 -0.26037 0.15987 1.17439 0.81401 0.75604 0.36206 0.88264 0.82879 0.87890 -0.20522 0.04164 -0.14762 1.17440 0.81400 0.75390 0.56830 0.91232 0.93013 0.76828 0.05540 0.15534 0.23861 1.17438 0.81403 0.75081 0.56597 0.91653 0.92443 0.77444 0.09273 0.12886 0.23153 1.17441 0.81405 0.75423 0.56103 0.91784 0.81402 0.87549 0.11224 0.20914 0.19455 1.17438 0.81404 0.75323 0.54738 0.92088 0.81957 0.87282 0.05032 0.21333 0.16403 1.17438 0.81403 0.75561 0.56254 0.93336 0.92883 0.75111 0.11757 0.11686 0.20283 1.17438 0.81403 0.75497 0.56283 0.92193 0.93393 0.75780 0.09902 0.13125 0.21079 1.17440 0.81400 0.76813 0.37166 0.77219 0.95341 0.84657 -0.06676 -0.19982 0.19608 1.17442 0.81415 0.75641 0.52146 0.91229 0.81623 0.87591 0.02582 0.20263 0.11722 1.17441 0.81413 0.75548 0.53289 0.91365 0.81152 0.87988 0.02279 0.17561 0.15867 1.17443 0.81416 0.75747 0.53576 0.93533 0.80253 0.86016 0.14758 0.14868 0.05864 0.50722 0.26078 0.51088 0.24140 0.51361 0.18789 0.51343 0.22971 0.51452 0.24072 0.51539 0.24895 0.51602 0.25204 0.50661 0.20752 0.50674 0.20828 0.51533 0.25144 0.51542 0.25314 0.51514 0.24963 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 O N 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 -0.079569 -0.208323 -0.210500 0.027605 -0.573212 -0.579022 0.530023 0.614368 -0.370670 -0.373707 -0.426988 -0.329972 -0.357129 -0.360953 0.370138 -0.216533 -0.239035 -0.234743 0.232002 0.247721 0.298507 0.256864 0.244763 0.235660 0.231947 0.285867 0.284984 0.233238 0.231444 0.235226 0.00000 -2.69757272e+00 -6.98323631e-01 -8.11422994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8565 -1.7750 -2.0624 7.3767 -137.2610 -110.5211 -109.4407 5.9809 -1.5534 -7.6740 -18.1867 8.5532 9.6335 5.9809 -1.5534 -7.6740 -335.2341 -44.9579 -17.6975 18.2014 -22.7095 -39.9954 0.9038 -15.1036 -11.5488 23.5421 -9836.6244 -815.0397 -494.8555 178.6231 -91.0511 38.1475 -3.4581 16.0434 -7.0933 -1694.3804 -1504.5690 -216.0618 -71.7194 -15.9451 17.7960 0 -1204.8275481 4.655E-9 2.088E-5 -13.5213951,6.3590989,7.1622962,4.4466465,-1.1549409,-5.7054572 C01 [X(C14H12Cl1N1O2)] -2.6975727 -0.6983236 -0.811423 @ 0.000006813 0.000040083 0.000023116 -0.000034906 -0.000033680 0.000007272 -0.000027545 0.000033709 -0.000013469 0.000109998 -0.000004997 0.000024617 -0.000017150 0.000016307 0.000028535 -0.000004591 -0.000069610 -0.000048379 0.000009193 -0.000005355 0.000000694 -0.000000631 0.000009159 0.000010016 -0.000010628 -0.000000052 0.000002945 -0.000010187 0.000006202 -0.000010424 0.000004179 -0.000004267 -0.000008024 -0.000001245 0.000006404 -0.000001765 0.000029138 -0.000002550 0.000013421 0.000031395 0.000000266 0.000003290 -0.000085921 0.000002999 -0.000014570 -0.000003596 0.000000449 -0.000005992 0.000002822 0.000005020 -0.000003093 0.000001748 -0.000009148 -0.000004687 0.000002335 -0.000000257 -0.000005262 0.000000440 0.000004903 -0.000002171 0.000000283 0.000003515 0.000008623 0.000001551 0.000004504 0.000007936 0.000000641 -0.000001200 -0.000003684 -0.000000892 -0.000007686 -0.000004024 0.000003844 0.000003720 0.000002500 -0.000002784 0.000003020 0.000006808 -0.000003932 -0.000002048 -0.000003332 0.000000226 -0.000006221 -0.000007163 0.000000444 0.000004883 0.000000466 -0.000001043 0.000001928 -0.000004203 249.60829999999987 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220371 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3196.inp" -scrdir="/scratch/" chk=000220371-Freq.chk nprocshared=4 mem=3GB #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 000220371 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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| 0.000143 0.000038 0.090571 0.028167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.465441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.1775718563 212 492 212 68 68 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 0 249.60829999999987 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102715 0.000000 7.533187 2.280939 0.000000 6.676404 1.291637 1.292223 0.000000 2.826330 6.527960 6.522717 5.817936 0.000000 1.940444 7.304505 7.237591 6.587208 1.546439 0.000000 3.320250 5.036353 5.036449 4.298606 1.519421 2.568496 0.000000 2.817550 8.794314 8.669580 8.060390 2.584359 1.508923 3.925117 0.000000 3.484912 4.185226 4.805444 3.780409 2.559430 3.489803 1.419073 4.876013 0.000000 4.358768 4.802971 4.182407 3.777950 2.547599 3.347007 1.420829 4.638638 2.444712 0.000000 3.737110 9.679585 9.317835 8.852341 3.763125 2.526319 4.946772 1.418446 6.005420 5.367345 0.000000 3.483995 9.494704 9.560473 8.853918 3.090108 2.559178 4.582694 1.419859 5.372112 5.500532 2.444863 0.000000 4.592113 2.778010 3.653255 2.495656 3.856295 4.714074 2.460779 6.165049 1.408045 2.829818 7.192921 6.755714 0.000000 5.291796 3.652263 2.775683 2.494545 3.849342 4.608156 2.463631 5.976932 2.833469 1.407598 6.663374 6.859342 2.469105 0.000000 5.367185 2.380893 2.381027 1.483078 4.334864 5.148907 2.815535 6.609386 2.424911 2.422629 7.455063 7.376391 1.411854 1.412056 0.000000 4.911231 11.061019 10.685934 10.232007 4.937938 3.831786 6.237482 2.459881 7.292714 6.675287 1.412511 2.826199 8.529896 8.002422 8.820651 0.000000 4.717133 10.896918 10.896159 10.230985 4.443212 3.849936 5.950013 2.456444 6.777439 6.780733 2.821114 1.410205 8.161571 8.164278 8.751761 2.446402 0.000000 5.319458 11.616911 11.411502 10.859347 5.215854 4.350970 6.664496 2.842333 7.626766 7.293333 2.447041 2.449897 8.958587 8.673263 9.400897 1.413297 1.415476 0.000000 3.798827 7.107373 6.827565 6.275943 1.108356 2.141205 2.161138 2.714900 3.392618 2.706224 3.713882 3.138573 4.570690 4.083370 4.820587 4.751022 4.313809 5.000739 0.000000 2.928750 6.842280 7.140735 6.299725 1.103955 2.174460 2.169100 2.888944 2.694467 3.425256 4.251466 2.897220 4.084984 4.605823 4.842015 5.267845 4.246930 5.268685 1.779096 0.000000 2.421030 7.104157 6.780459 6.278021 2.192626 1.101612 2.714933 2.165282 3.745846 3.049247 2.612914 3.465477 4.747182 4.213182 4.916162 4.021805 4.618619 4.843581 2.609221 3.084558 0.000000 3.199110 4.844325 5.775890 4.661954 2.761957 3.592948 2.175468 4.834545 1.094458 3.435884 6.084920 5.105012 2.169270 3.927865 3.419508 7.290817 6.491695 7.467245 3.713946 2.480716 4.100007 0.000000 4.749179 5.772628 4.838060 4.657983 2.747148 3.357357 2.181528 4.412106 3.439275 1.096547 4.927952 5.349169 3.926312 2.166324 3.417160 6.163949 6.504051 6.859062 2.520892 3.755601 2.919395 4.342840 0.000000 3.874012 9.395641 8.875254 8.512980 4.038772 2.720369 4.954253 2.178693 6.044696 5.145413 1.096942 3.438997 7.090078 6.332003 7.192987 2.177380 3.918021 3.440098 4.032453 4.733290 2.343156 6.271624 4.651156 0.000000 3.431467 9.064318 9.334344 8.526991 2.860917 2.782402 4.298826 2.184386 4.881569 5.402105 3.440901 1.095626 6.289404 6.705806 7.058623 3.921667 2.170987 3.439115 3.055711 2.291641 3.842045 4.462839 5.428202 4.348490 0.000000 5.137993 2.432749 3.974920 2.692134 4.749469 5.563607 3.461221 6.994711 2.192143 3.922483 8.070696 7.497116 1.093009 3.448514 2.169158 9.394692 8.903559 9.767006 5.529454 4.806636 5.662739 2.528002 5.018947 7.996406 6.942328 0.000000 6.210196 3.972706 2.428981 2.690295 4.739637 5.407432 3.464832 6.703568 3.926163 2.193457 7.231300 7.661075 3.448539 1.093059 2.169403 8.543424 8.908493 9.305275 4.813251 5.571485 4.867964 5.020570 2.524715 6.791712 7.595544 4.332592 0.000000 5.746709 11.792549 11.281307 10.914900 5.866479 4.702256 7.079498 3.449798 8.177771 7.374041 2.176729 3.921544 9.355537 8.653763 9.546019 1.095354 3.440674 2.179443 5.638761 6.287910 4.696872 8.241492 6.775696 2.504784 5.016991 10.243667 9.099233 0.000000 5.451994 11.521953 11.637329 10.917338 5.119376 4.731248 6.629215 3.447318 7.351896 7.547098 3.916609 2.174349 8.756210 8.922473 9.436778 3.439114 1.095516 2.179384 4.979387 4.723793 5.590358 6.957159 7.322806 5.013495 2.496277 9.435929 9.705506 4.346343 0.000000 6.360092 12.707203 12.480741 11.943833 6.279384 5.446478 7.740270 3.937859 8.702531 8.350011 3.440691 3.442163 10.042511 9.735149 10.484304 2.180115 2.181796 1.095527 6.010206 6.288980 5.917211 8.517562 7.874116 4.345903 4.342142 10.844960 10.342551 2.512879 2.511390 0.000000 C14H12ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,5,7,8,15,6,1,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:30ClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1609363 0.1379969 0.1325828 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= 7885 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.84D-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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.43717545997 -1204.00018581421 0.436989645762 -1198.21059534929 5.789590464925 -1204.47194154491 -6.261346195618 -1204.76722597754 -0.295284432634 -1204.81590713923 -0.048681161689 -1204.82514719940 -0.009240060173 -1204.82682333239 -0.001676132988 -1204.82691449446 -0.000091162072 -1204.82746376694 -0.000549272478 -1204.82759063356 -0.000126866625 -1204.82763827895 -0.000047645382 -1204.82764474269 -0.000006463745 -1204.82757091979 0.000073822905 -1204.82757077708 0.000000142708 -1204.82757127774 -0.000000500659 -1204.82757144690 -0.000000169157 -1204.82757146814 -0.000000021244 -1204.82757149409 -0.000000025947 -1204.82757149474 -0.000000000654 -1204.82757149475 -0.000000000009 -1204.82757149480 -0.000000000046 -1204.82757149 22 1.199869510196e+03 -5.376306534119e+03 1.697431880572e+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= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 402652668 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= 1.05D-14 1.08D-09 XBig12= 5.94D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 6.31D+02 7.93D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.13D+00 1.40D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.18D-03 4.41D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.05D-07 5.06D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 2.46D-11 7.80D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 9.05D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.242 14.975 155.996 20.342 -17.922 109.633 460.973 39.669 391.938 54.539 -59.803 205.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748.500S Tue Dec 5 23:48:55 2017 -100.68766 -18.79967 -18.79957 -14.21043 -9.98501 -9.97747 -9.95093 -9.94153 -9.94006 -9.93928 -9.93756 -9.93654 -9.93458 -9.92723 -9.92617 -9.92596 -9.92535 -9.92527 -9.16627 -6.99170 -6.97868 -6.97852 -1.10858 -0.95315 -0.82339 -0.80796 -0.77772 -0.74853 -0.70983 -0.70648 -0.69522 -0.68857 -0.63426 -0.59246 -0.58254 -0.56594 -0.54240 -0.53370 -0.49804 -0.48296 -0.46782 -0.46177 -0.45336 -0.43527 -0.43079 -0.42665 -0.41900 -0.40671 -0.40279 -0.39714 -0.39139 -0.38063 -0.35275 -0.35111 -0.34364 -0.33348 -0.32890 -0.32249 -0.31561 -0.26959 -0.26440 -0.26128 -0.25631 -0.25538 -0.25364 -0.24537 -0.23769 -0.23748 -0.13807 -0.08135 -0.06742 -0.05703 -0.05131 -0.01813 0.05206 0.06577 0.07334 0.07906 0.08578 0.08890 0.09672 0.11317 0.11699 0.12553 0.12844 0.13624 0.13960 0.14609 0.14640 0.15233 0.15873 0.17565 0.18500 0.19235 0.20188 0.21111 0.21913 0.22672 0.23909 0.25570 0.25842 0.26542 0.27465 0.28450 0.29270 0.29348 0.30513 0.31027 0.31723 0.31900 0.32460 0.33099 0.33278 0.34067 0.34788 0.35278 0.35641 0.36435 0.36826 0.37482 0.38281 0.38663 0.39510 0.39935 0.40222 0.40414 0.41761 0.42483 0.42828 0.43519 0.45677 0.46562 0.47191 0.48101 0.49951 0.50306 0.53766 0.54297 0.54873 0.56102 0.56796 0.59194 0.59697 0.60712 0.60972 0.63087 0.63735 0.65208 0.67129 0.67542 0.68778 0.69277 0.71170 0.71760 0.72970 0.74442 0.77141 0.80307 0.82434 0.83208 0.85588 0.88623 0.89208 0.89374 0.90144 0.91230 0.91923 0.95642 0.95768 0.98734 1.01525 1.02823 1.03211 1.06714 1.08130 1.09452 1.14500 1.16712 1.18443 1.20030 1.22682 1.27962 1.30059 1.33635 1.36362 1.39554 1.44410 1.47375 1.54330 1.73849 5.91689 5.93469 5.94588 8.70239 22.25083 22.33415 22.49487 22.51924 22.53456 22.54729 22.58401 22.60982 22.64041 22.65397 22.66579 22.68936 22.75061 22.75736 31.34321 41.44921 41.55267 217.58037 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 O N 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 -0.079515 -0.208318 -0.210501 0.027602 -0.573264 -0.579127 0.530059 0.614348 -0.370588 -0.373856 -0.426974 -0.329909 -0.357146 -0.360921 0.370126 -0.216523 -0.239051 -0.234746 0.232002 0.247763 0.298532 0.256870 0.244787 0.235650 0.231937 0.285887 0.284972 0.233230 0.231450 0.235225 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 O N C C C C C C C C C C C C C C -0.079515 -0.208318 -0.210501 0.027602 -0.093499 -0.280595 0.530059 0.614348 -0.113718 -0.129070 -0.191324 -0.097972 -0.071258 -0.075949 0.370126 0.016707 -0.007601 0.000479 0.00000 -2.69332923e+00 -6.62501505e-01 -8.54286968e-01 2.73241551e+02 1.49746117e+01 1.55996314e+02 2.03421435e+01 -1.79223165e+01 1.09632525e+02 -7.5275 -0.0014 -0.0013 -0.0011 3.4721 7.5806 15.3049 29.8355 34.0694 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 15.1086 29.6313 33.9574 38.4297 67.1021 91.2091 125.1383 166.5195 186.4842 242.0898 258.4738 285.0574 355.9407 381.0855 401.3110 408.2777 409.5190 490.4648 506.7146 517.7004 571.3741 594.6486 618.6884 628.7326 641.6885 672.3165 699.6620 732.3452 762.6945 779.2440 812.2590 832.4541 849.0739 849.7783 880.6969 918.8832 931.6219 977.3115 985.6122 990.4023 993.1044 999.5817 1006.3589 1021.8927 1036.8796 1086.1116 1093.1422 1108.5180 1154.4210 1175.4470 1181.7219 1191.0096 1208.8038 1219.7124 1223.0999 1241.8849 1269.6915 1303.0597 1322.7354 1357.1366 1366.6441 1388.0883 1403.0231 1421.2187 1444.2900 1456.8831 1481.5472 1484.2265 1593.1390 1597.5942 1609.8164 1611.6603 2992.8313 3061.2426 3079.1214 3123.5459 3130.5888 3132.7786 3141.8657 3153.3320 3154.9581 3168.6568 3182.6455 3185.9753 4.8754 5.6995 5.8354 7.2922 7.1145 6.8595 9.2874 6.2570 7.9045 4.8957 5.0243 6.8641 2.5050 6.9967 2.8094 2.8801 4.3223 4.0137 6.6943 3.2599 6.1361 4.0450 5.8992 6.9643 6.0115 4.5432 1.6749 4.4677 5.1570 2.2123 5.4214 2.3561 1.2541 1.2467 2.3712 1.5925 1.6689 1.3931 1.3636 5.7013 1.3805 1.3405 3.0918 2.8224 2.5987 1.5870 3.3179 1.3588 1.1105 1.0558 1.3310 1.1108 1.5430 2.5770 6.1928 1.6801 1.3365 1.2914 1.3767 1.5669 5.9745 5.7244 7.6287 3.2602 2.1086 1.1300 2.4594 2.3134 5.9770 7.6137 6.3753 6.0815 1.0631 1.0947 1.0908 1.0873 1.0864 1.0907 1.0914 1.0962 1.0905 1.1016 1.0943 1.0958 0.0007 0.0029 0.0040 0.0063 0.0189 0.0336 0.0857 0.1022 0.1620 0.1691 0.1978 0.3286 0.1870 0.5987 0.2666 0.2829 0.4271 0.5689 1.0127 0.5148 1.1803 0.8427 1.3304 1.6220 1.4584 1.2099 0.4831 1.4118 1.7674 0.7915 2.1074 0.9620 0.5327 0.5304 1.0836 0.7922 0.8534 0.7840 0.7804 3.2949 0.8022 0.7891 1.8449 1.7365 1.6461 1.1030 2.3359 0.9838 0.8719 0.8595 1.0951 0.9283 1.3284 2.2588 5.4583 1.5267 1.2695 1.2920 1.4191 1.7004 6.5745 6.4985 8.8477 3.8799 2.5916 1.4131 3.1806 3.0026 8.9381 11.4493 9.7342 9.3070 5.6104 6.0441 6.0930 6.2500 6.2731 6.3066 6.3476 6.4224 6.3951 6.5165 6.5308 6.5532 0.0395 0.2138 1.0032 1.3615 0.0235 1.3826 3.0004 1.7362 1.3475 1.7870 1.9193 1.2472 0.3740 3.6465 0.4825 0.1883 3.7025 14.4823 0.6941 22.9269 17.9763 42.7509 5.2293 2.9821 4.7172 32.4401 58.1638 5.2907 26.8760 33.4656 1.7291 22.2617 0.2979 0.3169 23.9924 16.5299 5.4772 0.1707 4.0386 1.0165 0.5092 0.0950 4.0861 13.6642 5.4799 15.8919 16.6507 9.9620 8.8768 0.3876 66.7416 3.5502 25.9595 38.6044 267.5588 25.2413 5.2136 1.6000 7.7418 8.4304 99.6186 0.7588 1.0159 43.8989 13.1177 7.1145 5.9375 7.4374 2.1092 2.3737 60.7603 0.4771 18.0561 0.9921 12.9183 5.8733 1.0312 10.8033 14.2238 33.2963 5.6142 20.0586 0.4684 4.1353 17 8 8 7 6 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