Gaussian 09 GINC-KIMIK2035 CBGUSER 000035587 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.4961999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24210.inp" -scrdir="/scratch/" chk=000035587.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 14 14 15 15 17 18 18 18 16 16 16 13 18 9 12 9 13 12 13 9 10 11 14 19 15 20 16 17 21 17 22 23 24 25 26 1.8106 1.8085 1.8097 1.3752 1.4204 1.3395 1.3428 1.3395 1.3429 1.3429 1.3427 1.4469 1.3949 1.395 1.3948 1.0874 1.3948 1.0872 1.4911 1.3949 1.086 1.395 1.0861 1.086 1.0941 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 9 9 10 5 5 6 8 8 14 8 8 15 5 5 7 4 4 6 10 10 17 11 11 17 1 1 1 2 2 3 14 14 15 4 4 4 24 24 25 4 5 6 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 16 16 16 17 17 17 18 18 18 18 18 18 18 12 13 13 10 11 11 6 8 8 14 19 19 15 20 20 7 16 16 6 7 7 17 21 21 17 22 22 2 3 12 3 12 12 15 23 23 24 25 26 25 26 26 116.5595 113.0885 113.0839 113.3658 119.9929 120.0122 119.9948 127.1968 116.4049 116.3983 120.0091 121.7615 118.2268 119.9961 121.7719 118.2292 126.6303 116.6861 116.6836 116.681 116.6843 126.6347 119.9953 120.0276 119.9769 120.0041 120.0239 119.9719 105.5735 107.8786 110.822 105.7916 115.7341 110.6033 120.0006 120.0065 119.9929 107.9422 111.0861 111.0905 107.8709 107.8667 110.8291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 12 12 9 9 13 13 9 9 13 13 12 12 10 10 11 11 9 9 11 11 9 9 10 10 8 8 19 19 8 8 20 20 5 5 5 7 7 7 10 10 21 21 11 11 22 22 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 18 18 18 9 9 12 12 9 9 13 13 12 12 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 24 25 26 6 8 7 16 5 8 4 7 5 16 4 6 5 6 5 6 14 19 14 19 15 20 15 20 17 21 17 21 17 22 17 22 1 2 3 1 2 3 15 23 15 23 14 23 14 23 179.9983 0.0478 179.9856 61.9147 -61.946 0.0095 179.9731 -0.016 -179.9617 -0.0072 -179.9708 -179.934 0.0109 0.0191 179.9649 179.9286 -0.0163 29.9945 -150.0378 -150.0316 29.9361 179.9856 0.5841 0.0117 -179.3898 -179.9856 0.6392 -0.0117 -179.3869 -0.0092 -179.8684 179.4132 -0.446 0.0092 -179.8616 179.4063 -0.4644 59.9985 -179.8581 -59.5966 -119.9527 0.1906 120.4521 0.0067 -179.9998 179.866 -0.1405 -0.0067 179.9998 179.8641 -0.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46152 LenC2= 7891 LenP2D= 24699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00657 0.01257 0.01905 0.01974 0.02030 0.02148 0.02156 0.02156 0.02157 0.02157 0.02160 0.02163 0.02188 0.02436 0.02480 0.02661 0.03527 0.05386 0.09093 0.10253 0.10877 0.12193 0.13546 0.15221 0.16000 0.16000 0.16000 0.16010 0.16027 0.16095 0.18560 0.21989 0.22001 0.23537 0.23799 0.24435 0.24870 0.24990 0.25001 0.25012 0.25105 0.25253 0.25554 0.26259 0.27741 0.28819 0.32236 0.34061 0.34207 0.34323 0.35081 0.35128 0.35255 0.35266 0.35275 0.35493 0.36195 0.40966 0.42258 0.42543 0.46284 0.46474 0.46487 0.48000 0.49954 0.52132 0.54731 0.55493 0.56693 0.58361 0.58579 RFO step: Lambda=-1.90632640D-08. 1 2 0.00048637 0.00000019 0.00000018 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.51599 3.48717 3.53525 2.57864 2.80893 2.61323 2.55567 2.59236 2.56751 2.56665 2.59487 2.78895 2.68700 2.68680 2.66272 2.06723 2.66205 2.06743 2.90322 2.67590 2.06961 2.67679 2.06968 2.07086 2.07578 2.08248 2.08251 2.04621 2.01666 2.01408 1.98606 2.09508 2.09598 2.09212 2.15192 2.06101 2.07025 2.09290 2.07126 2.11902 2.09290 2.07073 2.11955 2.20146 2.02250 2.05900 2.01486 2.07214 2.19618 2.09649 2.09209 2.09461 2.09663 2.09213 2.09442 1.89623 1.89963 1.91615 1.89703 1.96769 1.88604 2.09532 2.09407 2.09380 1.81246 1.92534 1.92537 1.94587 1.94549 1.90791 -3.14085 0.00008 3.13723 1.05024 -1.05940 0.00101 -3.14104 0.00351 3.12163 -0.00348 3.13857 -3.14036 0.00196 -0.00483 -3.12251 -3.13896 0.00189 -0.00553 3.13562 3.13590 -0.00613 3.14085 -0.00059 -0.00059 3.14116 -3.14067 0.00092 0.00077 -3.14083 0.00003 -3.14147 3.14146 -0.00003 -0.00039 3.14110 3.14121 -0.00048 0.90176 3.01849 -1.16778 -2.26129 -0.14457 1.95235 0.00035 -3.14133 -3.14134 0.00016 -0.00017 3.14151 3.14152 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 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 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00003 0.00009 0.00004 -0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00011 -0.00003 0.00000 -0.00012 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00005 0.00004 -0.00019 -0.00017 -0.00023 0.00006 0.00003 0.00000 -0.00007 -0.00008 -0.00005 0.00003 0.00004 -0.00003 0.00005 0.00002 0.00000 0.00011 0.00008 0.00008 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00004 -0.00092 -0.00081 -0.00093 -0.00099 -0.00088 -0.00099 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00010 0.00001 0.00020 -0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00005 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00009 0.00006 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00000 -0.00004 0.00009 -0.00003 -0.00060 -0.00065 -0.00062 0.00006 -0.00009 0.00000 0.00004 -0.00008 0.00008 -0.00010 0.00003 -0.00005 -0.00008 0.00016 0.00003 0.00017 0.00002 0.00021 0.00006 0.00000 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00006 0.00007 0.00003 0.00005 0.00003 0.00006 0.00004 0.00007 -0.00002 0.00007 0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00026 0.00004 0.00029 0.00003 -0.00012 0.00003 -0.00002 -0.00004 0.00005 0.00005 -0.00010 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00005 -0.00004 -0.00002 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00005 0.00015 -0.00006 -0.00005 -0.00014 -0.00002 0.00001 0.00001 0.00003 0.00007 0.00000 -0.00002 -0.00006 -0.00001 0.00014 0.00001 -0.00079 -0.00082 -0.00085 0.00012 -0.00006 0.00000 -0.00004 -0.00015 0.00003 -0.00007 0.00007 -0.00007 -0.00003 0.00018 0.00003 0.00028 0.00011 0.00029 0.00012 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00088 -0.00074 -0.00094 -0.00091 -0.00078 -0.00098 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 3.51573 3.48721 3.53554 2.57866 2.80881 2.61326 2.55565 2.59232 2.56756 2.56670 2.59477 2.78900 2.68700 2.68679 2.66274 2.06722 2.66206 2.06743 2.90319 2.67590 2.06961 2.67679 2.06968 2.07086 2.07578 2.08249 2.08252 2.04616 2.01669 2.01407 1.98602 2.09511 2.09596 2.09211 2.15188 2.06102 2.07028 2.09291 2.07129 2.11899 2.09291 2.07076 2.11951 2.20145 2.02246 2.05904 2.01482 2.07212 2.19624 2.09650 2.09206 2.09463 2.09664 2.09211 2.09444 1.89628 1.89968 1.91630 1.89696 1.96764 1.88590 2.09530 2.09408 2.09381 1.81249 1.92541 1.92537 1.94585 1.94543 1.90790 -3.14071 0.00009 3.13644 1.04942 -1.06025 0.00113 -3.14110 0.00351 3.12159 -0.00363 3.13860 -3.14043 0.00203 -0.00490 -3.12254 -3.13878 0.00192 -0.00525 3.13573 3.13619 -0.00601 3.14083 -0.00061 -0.00062 3.14112 -3.14067 0.00091 0.00078 -3.14083 0.00005 -3.14145 3.14149 -0.00001 -0.00038 3.14111 3.14123 -0.00046 0.90089 3.01775 -1.16872 -2.26220 -0.14534 1.95137 0.00035 -3.14134 -3.14133 0.00016 -0.00018 3.14151 3.14151 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.002923 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.058394e-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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 14 14 15 15 17 18 18 18 16 16 16 13 18 9 12 9 13 12 13 9 10 11 14 19 15 20 16 17 21 17 22 23 24 25 26 1.8606 1.8453 1.8708 1.3646 1.4864 1.3829 1.3524 1.3718 1.3587 1.3582 1.3731 1.4758 1.4219 1.4218 1.4091 1.0939 1.4087 1.094 1.5363 1.416 1.0952 1.4165 1.0952 1.0959 1.0985 1.102 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 9 9 10 5 5 6 8 8 14 8 8 15 5 5 7 4 4 6 10 10 17 11 11 17 1 1 1 2 2 3 14 14 15 4 4 4 24 24 25 4 5 6 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 16 16 16 17 17 17 18 18 18 18 18 18 18 12 13 13 10 11 11 6 8 8 14 19 19 15 20 20 7 16 16 6 7 7 17 21 21 17 22 22 2 3 12 3 12 12 15 23 23 24 25 26 25 26 26 117.2392 115.546 115.398 113.793 120.0395 120.0906 119.8699 123.2961 118.0872 118.6168 119.9145 118.6746 121.411 119.9145 118.6441 121.4414 126.1343 115.8809 117.9718 115.4432 118.7248 125.832 120.1199 119.8679 120.0122 120.1282 119.8705 120.0013 108.646 108.841 109.7872 108.6916 112.7403 108.062 120.053 119.9812 119.9658 103.8462 110.3138 110.3154 111.4902 111.4684 109.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 12 12 9 9 13 13 9 9 13 13 12 12 10 10 11 11 9 9 11 11 9 9 10 10 8 8 19 19 8 8 20 20 5 5 5 7 7 7 10 10 21 21 11 11 22 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 13 13 18 18 18 9 9 12 12 9 9 13 13 12 12 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 7 24 25 26 6 8 7 16 5 8 4 7 5 16 4 6 5 6 5 6 14 19 14 19 15 20 15 20 17 21 17 21 17 22 17 22 1 2 3 1 2 3 15 23 15 23 14 23 14 -179.9572 0.0044 179.75 60.1744 -60.6992 0.0576 -179.9686 0.201 178.8561 -0.1993 179.827 -179.9294 0.1121 -0.2767 -178.9067 -179.849 0.1082 -0.317 179.6581 179.674 -0.351 179.9574 -0.0338 -0.0335 179.9752 -179.9469 0.0525 0.0441 -179.9566 0.0014 -179.9927 179.9925 -0.0017 -0.0224 179.9718 179.9782 -0.0276 51.6673 172.9468 -66.9086 -129.5625 -8.283 111.8615 0.0203 -179.9848 -179.9856 0.0094 -0.0097 179.9953 179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.4961999999999 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882178 0.000000 2.926625 2.885696 0.000000 5.902473 4.954957 5.902481 0.000000 3.125357 4.036488 3.116085 4.056360 0.000000 5.103976 5.218259 5.099187 2.313681 2.399570 0.000000 3.718392 2.911185 3.718587 2.313598 2.399658 2.399606 0.000000 5.242381 6.354768 5.232551 4.681989 2.368836 2.368803 4.120664 0.000000 4.338182 5.030929 4.330195 3.497872 1.339465 1.339526 2.673780 1.446883 0.000000 5.411469 6.769879 5.062361 5.863882 2.809828 3.594026 4.967341 1.394903 2.461108 0.000000 6.320341 7.441712 6.584950 4.970473 3.594289 2.809914 4.967330 1.395026 2.461454 2.416086 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010393 0.000000 3.034750 3.019554 0.000000 6.109150 5.035836 5.895859 0.000000 3.082440 4.068486 3.205061 4.078903 0.000000 5.190440 5.273117 5.129862 2.302388 2.424254 0.000000 3.877784 2.937336 3.711109 2.355544 2.416616 2.432251 0.000000 5.236431 6.474241 5.368715 4.751727 2.451981 2.449360 4.229578 0.000000 4.370635 5.126609 4.424876 3.539142 1.382864 1.371816 2.753783 1.475849 0.000000 5.059915 6.838778 5.310525 6.018674 2.838750 3.744611 5.085439 1.421902 2.510170 0.000000 6.588470 7.635212 6.671414 4.978676 3.750685 2.845850 5.100119 1.421793 2.510721 2.461096 0.000000 2.785207 2.820870 2.764467 3.548398 1.352401 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3.758767 4.903891 2.188330 3.926179 4.366767 3.448722 7.292035 0.000000 6.987043 7.648998 6.999813 4.291916 4.077042 2.472385 4.893872 2.170190 2.704802 3.443216 1.094039 4.917765 3.779586 3.926510 2.188416 6.389579 3.449254 5.776197 4.331108 0.000000 6.520537 8.705935 6.849322 8.165255 4.889693 5.871968 7.224432 3.443334 4.680895 2.172990 3.927914 6.229786 6.988288 1.095191 3.445882 6.885772 2.180817 9.423058 2.524637 5.021694 0.000000 8.601633 9.806376 8.702326 6.815494 5.876065 4.899712 7.242433 3.443006 4.681154 3.927719 2.172725 6.993699 6.247491 3.445767 1.095227 8.322831 2.181153 8.300555 5.021400 2.524893 4.350271 0.000000 8.410011 10.231159 8.635837 8.397364 6.172935 6.176363 8.154125 3.924604 5.400452 3.439915 3.439912 7.492669 7.499574 2.181029 2.181287 8.512071 1.095850 9.825086 4.356403 4.356752 2.511437 2.511491 0.000000 7.466014 5.690724 7.175383 2.048788 5.937024 4.351064 3.775899 6.800422 5.563486 8.058307 6.961944 5.126628 3.291281 9.250958 8.316021 6.103466 9.367227 1.098453 8.195146 6.178441 10.210966 8.668945 10.398094 0.000000 5.919739 4.163833 6.083101 2.135691 4.970896 4.008477 2.674820 6.318262 4.938042 7.403937 6.794738 3.963919 2.740546 8.700884 8.189995 4.725880 9.048952 1.102001 7.347005 6.224840 9.563806 8.727719 10.121269 1.818768 0.000000 6.318319 4.254494 5.574510 2.135723 4.977264 4.011324 2.682007 6.320415 4.941835 7.408549 6.792940 3.972649 2.744221 8.704053 8.187667 4.725751 9.049018 1.102016 7.354437 6.220594 9.568322 8.723157 10.120783 1.818545 1.797839 0.000000 0.4335166 0.2044786 0.1525891 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46152 LenC2= 7845 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.08D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2042.20237351265 -2041.05901624140 1.143357271253 -2042.25696900913 -1.197952767731 -2042.41454525234 -0.157576243210 -2042.44690524072 -0.032359988377 -2042.46586096911 -0.018955728385 -2042.46786384117 -0.002002872060 -2042.46834289119 -0.000479050022 -2042.46842780452 -0.000084913333 -2042.46845178530 -0.000023980776 -2042.46845611146 -0.000004326159 -2042.46872043790 -0.000264326441 -2042.46872040649 0.000000031403 -2042.46872049495 -0.000000088458 -2042.46872102592 -0.000000530965 -2042.46872105568 -0.000000029768 -2042.46872105646 -0.000000000776 -2042.46872105658 -0.000000000123 -2042.46872105658 0.000000000008 -2042.46872106 19 2.036863922430e+03 -8.127237290982e+03 2.396053647369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79058393e-01 -5.67146482e-01 -2.50140827e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010782569 0.010473937 0.023847972 0.019951968 -0.015679470 -0.001278887 -0.010382885 0.013819210 -0.022933058 -0.036608082 0.003759573 0.000166088 0.019723491 0.019626204 -0.000803243 0.007829250 -0.022974701 0.000103816 0.011746424 0.007673200 0.000709723 -0.000177514 -0.000374123 -0.000127659 -0.036587761 0.000164584 0.000373312 -0.002679283 0.017402069 -0.006819929 -0.008613165 -0.014919754 0.007089479 0.009670278 0.002865884 -0.000503930 0.008219166 -0.034709773 -0.001180483 -0.002031638 0.008504120 -0.004624926 -0.004605738 -0.007545858 0.004559313 0.013334722 0.014089125 0.001527859 -0.013504730 0.002404269 0.000083176 0.031101689 -0.009629673 -0.000524359 0.007146184 0.000659590 0.000384977 0.006604262 -0.003008456 -0.000447897 -0.001939888 0.005244533 -0.002751987 -0.003523103 -0.004241176 0.002761064 -0.006698734 0.001217544 0.000063928 -0.005580739 -0.006032196 -0.000382961 0.004188857 0.005538382 0.002077418 0.004199537 0.005672959 -0.001368805 0.036608082 0.011779205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2042.49116159911 -2042.49120257857 -0.000040979463 -2042.49120303713 -0.000000458559 -2042.49132957860 -0.000126541470 -2042.49132951607 0.000000062530 -2042.49132951727 -0.000000001200 -2042.49133005534 -0.000000538072 -2042.49133007382 -0.000000018476 -2042.49133007468 -0.000000000856 -2042.49133007484 -0.000000000161 -2042.49133007480 0.000000000042 -2042.49133007484 -0.000000000045 -2042.49133007 12 2.035602242305e+03 -8.063000989635e+03 2.364895018542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726754 -100.725591 -100.725485 -18.830821 -14.042265 -14.034705 -14.034247 -10.088412 -10.056570 -10.028762 -10.013783 -9.964673 -9.934293 -9.925386 -9.920807 -9.920645 -9.920288 -9.920261 -9.205484 -9.204200 -9.204042 -7.032401 -7.031079 -7.030840 -7.017157 -7.016641 -7.015951 -7.015788 -7.015455 -7.015443 -1.028115 -0.965335 -0.879654 -0.856154 -0.841797 -0.791997 -0.766684 -0.765608 -0.715250 -0.691388 -0.682423 -0.670189 -0.619566 -0.576024 -0.565060 -0.546542 -0.529745 -0.503273 -0.476118 -0.461093 -0.454067 -0.436069 -0.432506 -0.419591 -0.408812 -0.407602 -0.402580 -0.392129 -0.386088 -0.356891 -0.342436 -0.339441 -0.325173 -0.322196 -0.317729 -0.313730 -0.305985 -0.304359 -0.293657 -0.282918 -0.279441 -0.267684 -0.260441 -0.240881 -0.240570 -0.239148 -0.237701 -0.124294 -0.106104 -0.092676 -0.050417 -0.047758 -0.039647 -0.016531 0.025169 0.045759 0.081266 0.094140 0.102118 0.119496 0.122000 0.125184 0.139994 0.144936 0.157123 0.161438 0.162112 0.174592 0.189058 0.199774 0.203914 0.206089 0.212356 0.229205 0.239510 0.242689 0.260555 0.264201 0.269437 0.276114 0.286747 0.294861 0.306779 0.310085 0.315013 0.318784 0.323825 0.335778 0.341628 0.345039 0.363487 0.371610 0.374602 0.375278 0.383132 0.386960 0.389460 0.398853 0.407730 0.420337 0.427317 0.453735 0.462009 0.465359 0.475518 0.487184 0.519034 0.528940 0.542541 0.550579 0.565278 0.574117 0.587358 0.608246 0.614241 0.617422 0.620382 0.646953 0.648590 0.655318 0.673705 0.683648 0.693344 0.702364 0.718214 0.725346 0.736112 0.747985 0.763143 0.774581 0.785037 0.819770 0.835035 0.845028 0.864327 0.867949 0.906876 0.931506 0.942769 0.954671 0.967458 0.982933 1.021262 1.046161 1.047695 1.063680 1.077644 1.087471 1.101849 1.121107 1.175204 1.191011 1.214143 1.269010 1.342681 1.355849 1.436816 1.480466 1.490550 1.707883 5.847180 5.850467 5.873618 5.883045 5.884284 5.894179 5.896231 5.898050 5.906831 8.611695 8.685627 8.735627 22.293331 22.403113 22.412242 22.479953 22.500136 22.514484 22.545733 22.586726 22.671301 22.674394 22.763762 31.454631 31.516507 31.549976 41.496952 217.491134 217.563584 217.621069 137.016875 137.016927 137.016935 29.115763 22.044344 22.044072 22.044160 15.960942 15.956044 15.955262 15.955036 15.958181 15.953176 15.956095 15.955081 15.954996 15.954961 15.954642 21.398285 21.398386 21.398462 20.477940 20.478184 20.478395 20.498016 20.498722 20.498052 20.498124 20.498722 20.498594 2.377470 1.976577 2.055205 2.179833 2.317575 1.533106 3.132401 3.151526 1.705409 1.650369 1.738643 2.042869 1.796577 2.082259 1.576739 1.783657 1.733181 1.678639 1.308859 1.363253 1.739701 1.752419 1.564783 2.016990 1.425700 1.347994 1.419612 1.412201 1.191737 1.152643 1.544209 1.989806 1.460569 2.197192 1.311668 1.384784 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-0.03752 0.08160 0.37227 -0.21601 -0.21649 0.05343 -0.51300 -0.24165 0.34259 0.54157 1.23334 0.69917 0.34953 0.33706 0.24995 -0.07846 0.13446 0.33718 0.02521 -0.53318 0.00172 -1.80981 0.55586 0.34474 -0.64550 0.85619 -0.10361 -0.25378 -0.06263 0.11463 0.01578 -0.14452 0.01483 0.23346 -0.05502 0.08533 0.56725 -0.00528 -0.00331 0.00357 0.01029 0.00590 0.00009 -0.00830 -0.00018 -0.01436 -0.00688 0.00526 0.01898 -0.01903 0.02927 0.04994 -0.03238 -0.17171 0.03256 -0.00690 0.00253 -0.00277 -0.00234 -0.00097 0.00641 0.02345 0.00151 0.06106 -0.00103 0.00102 0.00359 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22396 0.97496 1.01100 1.09678 0.91032 1.80249 1.79229 1.79164 0.22720 0.22834 0.22833 0.92179 0.78812 0.78061 0.91957 0.74204 0.70232 0.74387 1.22396 0.97503 1.01055 1.09876 0.90258 1.78145 1.80227 1.80282 0.22938 0.22708 0.22714 0.64831 0.92036 0.92637 0.51859 0.90336 0.92901 0.74388 1.22396 0.97498 1.01103 1.09611 0.91280 1.80310 1.79933 1.78394 0.22718 0.22763 0.22926 0.92929 0.87932 0.67890 0.93759 0.87965 0.55972 1.13237 0.85930 0.95539 0.87548 1.06381 1.09425 1.26678 0.22089 0.27585 0.45309 1.15974 0.83023 0.88832 0.74716 0.94348 1.12473 0.86649 -0.09489 0.25160 0.28197 1.15973 0.83025 0.88834 0.74726 1.00353 1.06010 0.87316 0.03635 0.12787 0.28533 1.15973 0.83028 0.88829 0.73876 1.13806 0.91896 0.88382 0.25604 -0.07104 0.30660 1.17434 0.81383 0.75361 0.47531 0.88806 0.93175 0.79429 -0.09767 -0.24300 0.22545 1.17449 0.81390 0.78652 0.35841 0.94522 0.84669 0.73533 -0.03105 0.19277 0.20827 1.17440 0.81397 0.75632 0.56794 0.94234 0.93418 0.72643 0.06277 0.14463 0.21851 1.17440 0.81398 0.75628 0.56435 0.92317 0.95302 0.72752 0.02293 0.18447 0.21847 1.17441 0.81414 0.77962 0.26542 0.88736 0.88218 0.77285 0.00462 -0.06468 0.21180 1.17439 0.81420 0.78864 0.25248 0.89804 0.83010 0.79329 0.18354 0.07815 0.18054 1.17441 0.81412 0.75465 0.53050 0.91654 0.93827 0.75226 -0.01796 0.12244 0.24407 1.17441 0.81413 0.75476 0.52977 0.92726 0.92738 0.75217 0.04705 0.05557 0.24463 1.17482 0.81361 0.69718 1.16563 0.80046 0.83446 0.75394 0.17974 0.18165 0.16683 1.17445 0.81413 0.76045 0.52977 0.94397 0.91430 0.73126 0.14419 -0.02708 0.23529 1.17438 0.81428 0.75465 0.67844 0.66446 0.97626 0.98504 0.05439 0.19636 0.20141 0.51024 0.20623 0.51035 0.20655 0.51515 0.25046 0.51521 0.25081 0.51523 0.25066 0.51241 0.24755 0.50940 0.24289 0.50944 0.24292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H 0.114361 0.129091 0.102350 -0.197227 0.001155 -0.011895 -0.049501 0.284043 -0.030564 -0.341502 -0.338596 0.272264 0.006636 -0.229308 -0.227114 -0.768305 -0.220730 -0.499666 0.283525 0.283100 0.234392 0.233980 0.234117 0.240038 0.247711 0.247645 0.00000 -4.35290051e-01 -6.99295969e-01 8.53469563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1064 -1.7774 0.2169 2.1049 -106.3044 -121.3351 -126.0690 -13.6953 0.6313 0.4283 11.5984 -3.4322 -8.1662 -13.6953 0.6313 0.4283 -254.8874 -147.0343 32.0602 -54.0717 -87.6994 17.0044 -46.8626 -44.3530 13.0025 2.0399 -5432.5103 -2628.0029 -482.3799 -486.3742 115.5438 -478.8981 96.9670 110.9888 84.0121 -1277.4147 -1146.6557 -527.5326 22.4280 42.7469 -102.6172 0 -2042.4913301 2.913E-9 1.608E-5 8.6231608,-2.5517799,-6.0713808,-10.1820911,0.4693914,0.3184187 C01 [X(C11H8Cl3N3O1)] -0.4352901 -0.699296 0.085347 @ 0.000006775 -0.000019758 -0.000014952 0.000004825 -0.000006107 -0.000004606 -0.000002071 0.000013383 -0.000040239 0.000025201 -0.000014682 -0.000015123 0.000023893 0.000005780 0.000003768 -0.000018283 0.000006001 0.000009829 -0.000007797 -0.000051800 0.000008716 -0.000014255 0.000006965 0.000003246 -0.000006506 -0.000023255 -0.000012415 0.000007161 0.000000183 0.000000255 0.000007665 0.000000930 0.000003076 0.000007936 0.000003149 -0.000006784 0.000040927 0.000042433 -0.000010873 -0.000005800 0.000001049 0.000001580 -0.000005981 0.000002908 0.000000129 -0.000018334 0.000013806 0.000068806 -0.000002853 0.000003448 0.000000898 -0.000043948 0.000011957 0.000012371 -0.000001524 0.000000156 0.000003227 -0.000002837 0.000001705 -0.000001802 0.000003341 0.000004189 0.000001845 -0.000000100 -0.000000302 0.000000847 -0.000000822 0.000002747 0.000001949 -0.000001034 -0.000002461 -0.000001068 0.000004280 0.000002037 -0.000003598 0.000000142 -0.000004462 -0.000009085 296.4961999999999 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000035587 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.4961999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25023.inp" -scrdir="/scratch/" chk=000035587-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 000035587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000051 0.153361 0.032476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.404026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.0124011965 220 500 220 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4961999999999 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010393 0.000000 3.034750 3.019554 0.000000 6.109150 5.035837 5.895859 0.000000 3.082440 4.068486 3.205062 4.078903 0.000000 5.190439 5.273117 5.129863 2.302388 2.424253 0.000000 3.877783 2.937335 3.711109 2.355545 2.416615 2.432251 0.000000 5.236431 6.474241 5.368716 4.751728 2.451981 2.449361 4.229579 0.000000 4.370635 5.126610 4.424876 3.539142 1.382864 1.371816 2.753783 1.475850 0.000000 5.059915 6.838778 5.310525 6.018674 2.838750 3.744610 5.085439 1.421901 2.510170 0.000000 6.588470 7.635212 6.671414 4.978676 3.750685 2.845850 5.100120 1.421793 2.510721 2.461096 0.000000 2.785207 2.820870 2.764468 3.548398 1.352401 2.720141 1.358211 3.666352 2.313932 4.190398 4.824545 0.000000 4.919515 4.304365 4.769375 1.364557 2.714643 1.358667 1.373146 3.667179 2.307959 4.818126 4.203485 2.288032 0.000000 6.295391 8.232433 6.565629 7.202210 4.247782 4.899914 6.462563 2.450629 3.800503 1.409053 2.832728 5.599255 6.084789 0.000000 7.574955 8.902805 7.704499 6.361161 4.902194 4.254472 6.473723 2.450225 3.800507 2.832497 1.408694 6.086632 5.611783 2.453692 0.000000 1.860583 1.845331 1.870772 4.836727 2.450128 4.256091 2.482427 4.901312 3.711699 5.084872 6.182445 1.536320 3.709467 6.458870 7.351312 0.000000 7.452086 9.167944 7.661667 7.350624 5.103287 5.106028 7.058283 2.828753 4.304602 2.448070 2.448269 6.412279 6.418305 1.416027 1.416497 7.472000 0.000000 6.391316 4.648390 6.112196 1.486419 4.957774 3.661186 2.707386 6.077176 4.742634 7.252737 6.430367 4.064770 2.434788 8.511015 7.823870 5.005218 8.763076 0.000000 4.182113 6.182865 4.506140 6.209130 2.459743 4.066907 4.867454 2.170533 2.704356 1.093931 3.443314 3.758767 4.903890 2.188330 3.926179 4.366767 3.448723 7.292036 0.000000 6.987043 7.648997 6.999813 4.291915 4.077041 2.472385 4.893871 2.170189 2.704801 3.443216 1.094038 4.917764 3.779585 3.926510 2.188416 6.389578 3.449254 5.776197 4.331108 0.000000 6.520536 8.705935 6.849322 8.165256 4.889693 5.871968 7.224432 3.443333 4.680895 2.172990 3.927914 6.229786 6.988287 1.095191 3.445882 6.885771 2.180818 9.423059 2.524637 5.021695 0.000000 8.601632 9.806376 8.702326 6.815494 5.876064 4.899712 7.242433 3.443005 4.681153 3.927718 2.172724 6.993699 6.247490 3.445767 1.095226 8.322830 2.181153 8.300554 5.021400 2.524894 4.350271 0.000000 8.410010 10.231159 8.635837 8.397364 6.172934 6.176363 8.154124 3.924603 5.400452 3.439914 3.439912 7.492668 7.499574 2.181029 2.181288 8.512071 1.095850 9.825086 4.356403 4.356752 2.511437 2.511491 0.000000 7.466014 5.690724 7.175384 2.048788 5.937023 4.351065 3.775899 6.800423 5.563486 8.058307 6.961944 5.126629 3.291282 9.250959 8.316021 6.103466 9.367227 1.098453 8.195146 6.178441 10.210966 8.668945 10.398094 0.000000 5.919739 4.163833 6.083100 2.135691 4.970895 4.008477 2.674820 6.318262 4.938042 7.403937 6.794739 3.963919 2.740547 8.700884 8.189995 4.725879 9.048952 1.102001 7.347005 6.224839 9.563806 8.727718 10.121269 1.818769 0.000000 6.318320 4.254494 5.574511 2.135722 4.977264 4.011324 2.682008 6.320416 4.941834 7.408549 6.792940 3.972649 2.744221 8.704053 8.187667 4.725751 9.049018 1.102016 7.354437 6.220594 9.568322 8.723156 10.120783 1.818544 1.797838 0.000000 C11H8Cl3N3O 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 0 296.4961999999999 AuxInfo=1/0/N:18,17,14,15,10,11,8,9,12,13,16,1,2,3,5,6,7,4/E:(3,4)(5,6)(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2/rA:26ClClClON2N2N2C3C3C3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;;s5s6s8;s8;s8;s5s7;s4s6s7;s10;s11;s1s2s3s12;s14s15;s4;s10;s11;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4335166 0.2044786 0.1525891 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= 46152 LenC2= 7845 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.08D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 211 211 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2042.23608227434 -2041.03119196759 1.204890306749 -2042.09880235683 -1.067610389240 -2042.46313283165 -0.364330474816 -2042.47951004536 -0.016377213704 -2042.48850674180 -0.008996696448 -2042.49043883183 -0.001932090028 -2042.49108017569 -0.000641343863 -2042.49122971070 -0.000149535002 -2042.49126302748 -0.000033316785 -2042.49128185518 -0.000018827699 -2042.49129495109 -0.000013095915 -2042.49129494752 0.000000003575 -2042.49129497369 -0.000000026173 -2042.49129535508 -0.000000381387 -2042.49129539537 -0.000000040293 -2042.49129539650 -0.000000001131 -2042.49129539660 -0.000000000100 -2042.49129539665 -0.000000000048 -2042.49129539658 0.000000000068 -2042.49129540 20 2.035601974241e+03 -8.063000238097e+03 2.364894567263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 5.95D+02 1.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 1.81D+02 2.56D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 1.09D+00 1.60D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 1.83D-03 4.36D-03. 71 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 1.00D-06 1.08D-04. 20 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 1.29D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 2.28D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.842 32.321 196.949 -0.452 0.423 97.513 459.673 67.401 410.226 -1.564 1.442 175.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620.900S Fri May 5 13:13:48 2017 -100.72676 -100.72559 -100.72549 -18.83082 -14.04227 -14.03471 -14.03425 -10.08842 -10.05658 -10.02877 -10.01379 -9.96467 -9.93430 -9.92539 -9.92081 -9.92065 -9.92030 -9.92027 -9.20549 -9.20420 -9.20405 -7.03241 -7.03108 -7.03084 -7.01716 -7.01665 -7.01595 -7.01579 -7.01546 -7.01545 -1.02812 -0.96534 -0.87966 -0.85615 -0.84180 -0.79200 -0.76668 -0.76561 -0.71525 -0.69139 -0.68242 -0.67019 -0.61957 -0.57603 -0.56506 -0.54655 -0.52975 -0.50328 -0.47612 -0.46110 -0.45407 -0.43607 -0.43251 -0.41960 -0.40882 -0.40761 -0.40258 -0.39213 -0.38609 -0.35689 -0.34244 -0.33945 -0.32518 -0.32220 -0.31773 -0.31373 -0.30598 -0.30436 -0.29365 -0.28291 -0.27944 -0.26768 -0.26044 -0.24088 -0.24057 -0.23915 -0.23771 -0.12429 -0.10611 -0.09268 -0.05043 -0.04777 -0.03965 -0.01654 0.02517 0.04575 0.08126 0.09412 0.10210 0.11949 0.12200 0.12518 0.13999 0.14488 0.15712 0.16140 0.16211 0.17458 0.18905 0.19977 0.20386 0.20609 0.21234 0.22914 0.23945 0.24268 0.26055 0.26419 0.26937 0.27610 0.28673 0.29486 0.30677 0.31009 0.31501 0.31876 0.32382 0.33576 0.34161 0.34501 0.36347 0.37160 0.37458 0.37526 0.38313 0.38691 0.38946 0.39882 0.40772 0.42033 0.42732 0.45369 0.46201 0.46535 0.47549 0.48719 0.51902 0.52894 0.54254 0.55059 0.56527 0.57410 0.58736 0.60824 0.61423 0.61742 0.62037 0.64693 0.64863 0.65533 0.67372 0.68366 0.69333 0.70236 0.71823 0.72538 0.73612 0.74799 0.76315 0.77460 0.78508 0.81977 0.83504 0.84504 0.86433 0.86796 0.90686 0.93150 0.94275 0.95466 0.96745 0.98288 1.02122 1.04619 1.04770 1.06364 1.07761 1.08747 1.10185 1.12106 1.17512 1.19101 1.21417 1.26900 1.34263 1.35583 1.43677 1.48047 1.49056 1.70785 5.84715 5.85047 5.87361 5.88304 5.88430 5.89418 5.89622 5.89805 5.90681 8.61169 8.68563 8.73561 22.29332 22.40311 22.41224 22.47994 22.50014 22.51448 22.54573 22.58672 22.67129 22.67438 22.76375 31.45462 31.51650 31.54997 41.49695 217.49113 217.56358 217.62106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H 0.114338 0.129095 0.102370 -0.197222 0.001263 -0.011782 -0.049538 0.284106 -0.030748 -0.341659 -0.338562 0.272092 0.006712 -0.229344 -0.227091 -0.768256 -0.220699 -0.499625 0.283583 0.283095 0.234420 0.233981 0.234102 0.240025 0.247704 0.247641 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 Cl Cl O N N N C C C C C C C C C C C 0.114338 0.129095 0.102370 -0.197222 0.001263 -0.011782 -0.049538 0.284106 -0.030748 -0.058076 -0.055467 0.272092 0.006712 0.005076 0.006890 -0.768256 0.013404 0.235745 0.00000 -5.42514664e-01 6.24997998e-01 -2.75019703e-02 2.57842090e+02 3.23207234e+01 1.96949152e+02 -4.51817113e-01 4.23443348e-01 9.75126212e+01 -8.8282 -0.0033 -0.0031 -0.0023 2.9324 4.4344 11.2687 43.5403 59.2312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9890 43.5313 59.2260 73.8825 92.9643 124.7574 127.8107 132.7736 173.5454 198.7725 204.9261 219.7695 236.8627 256.5017 289.3313 294.0957 334.5996 375.8014 404.1347 428.4903 457.5718 534.6140 609.2655 616.9020 623.0962 633.6006 687.0692 707.4381 711.5211 751.4452 754.7721 794.1030 839.9516 847.7971 868.3288 904.1518 947.5656 963.9267 989.6135 1003.8516 1014.1199 1018.6183 1024.0522 1081.0100 1111.7299 1113.2716 1148.5980 1174.5896 1182.2701 1213.0877 1277.8074 1317.0793 1321.1207 1391.2298 1397.6992 1413.3547 1446.4180 1452.7622 1453.1632 1459.7556 1485.4758 1494.7391 1586.2459 1612.5128 3012.3598 3119.6282 3131.6239 3145.2001 3157.0980 3158.3600 3170.5841 3176.7547 15.9839 4.0448 5.6825 8.4987 5.4839 5.2104 4.6952 1.2162 10.0786 5.2452 11.2354 17.4290 6.4856 10.0226 6.0913 17.8257 7.8967 21.1376 2.8565 7.6956 3.7222 9.3258 7.0327 6.6729 11.3566 8.5158 4.4645 1.8493 9.3699 7.3268 8.6177 2.8855 6.6465 8.6647 1.2439 13.5864 10.2546 1.4277 6.2794 1.3782 1.3345 4.2961 2.9111 1.5941 4.2437 1.2530 1.5585 1.0579 1.1486 6.4085 5.9178 1.8439 3.0227 7.5142 2.5174 5.9001 2.5368 1.5194 1.0833 1.2525 5.4509 3.1572 6.2811 6.1150 1.0290 1.1051 1.0858 1.0895 1.1056 1.0942 1.0952 1.0996 0.0006 0.0045 0.0117 0.0273 0.0279 0.0478 0.0452 0.0126 0.1788 0.1221 0.2780 0.4960 0.2144 0.3885 0.3004 0.9084 0.5209 1.7588 0.2749 0.8325 0.4592 1.5704 1.5381 1.4962 2.5978 2.0142 1.2417 0.5453 2.7949 2.4376 2.8925 1.0721 2.7628 3.6693 0.5526 6.5439 5.4248 0.7816 3.6233 0.8183 0.8086 2.6263 1.7986 1.0975 3.0902 0.9150 1.2114 0.8599 0.9459 5.5563 5.6930 1.8846 3.1084 8.5690 2.8975 6.9440 3.1269 1.8894 1.3478 1.5725 7.0868 4.1561 9.3116 9.3681 5.5017 6.3364 6.2737 6.3503 6.4926 6.4307 6.4869 6.5382 0.0101 0.0488 1.8568 0.3716 3.7599 2.4621 1.8934 0.1858 2.4750 0.7172 0.6459 0.0550 1.9721 2.9177 2.0276 1.0575 0.0877 0.1657 0.0114 1.6965 9.1887 7.1827 17.9564 6.1752 60.9025 49.7154 1.3595 52.5618 63.6537 140.0858 120.4414 4.8243 1.6041 33.5113 0.0021 10.3257 20.4368 4.1851 2.7529 0.0151 0.4932 57.5824 4.8725 10.8664 0.1360 0.0627 4.4103 0.1749 62.4581 60.2972 18.4323 91.8171 383.3509 66.6843 92.1831 126.7580 78.7213 134.4442 27.5545 143.6458 813.0703 20.3514 0.4210 28.0481 33.6440 19.5101 0.2445 13.9452 20.2192 18.3490 6.2427 21.9142 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.15 0.21 -0.20 0.03 0.02 0.35 -0.21 -0.25 -0.12 0.00 0.01 -0.21 0.01 0.00 0.06 0.00 0.00 -0.07 0.00 0.01 -0.08 0.01 0.00 0.06 0.00 0.00 0.01 0.01 0.00 0.16 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 -0.12 0.01 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.03 0.01 0.00 0.15 -0.01 0.01 -0.26 0.01 0.00 0.20 0.00 0.00 -0.07 0.01 0.00 0.28 0.00 0.00 0.02 0.01 -0.01 0.19 -0.01 0.01 -0.33 -0.02 -0.04 -0.25 0.01 0.07 -0.25 -0.04 0.02 -0.02 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