Gaussian 09 GINC-KIMIK2033 CBGUSER 000241314 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.48499999999984 0 1 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28713.inp" -scrdir="/scratch/" chk=000241314.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241314 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 11 11 14 14 15 16 16 16 17 17 17 18 18 19 19 10 18 19 12 16 13 17 12 13 9 10 12 11 13 14 15 20 15 21 22 18 23 24 19 25 26 27 28 29 30 1.7142 1.7918 1.7866 1.3792 1.4586 1.3721 1.4572 1.2037 1.2099 1.4049 1.4007 1.4921 1.3998 1.4941 1.3995 1.4006 1.0956 1.396 1.0921 1.0921 1.5171 1.1077 1.1089 1.5174 1.1084 1.1082 1.1167 1.1061 1.1116 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 9 10 8 8 11 1 1 8 9 9 15 4 4 6 5 5 7 10 10 15 11 11 14 4 4 4 18 18 23 5 5 5 19 19 25 2 2 2 16 16 27 3 3 3 17 17 29 4 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 10 12 12 11 13 13 8 14 14 15 20 20 6 8 8 7 9 9 15 21 21 14 22 22 18 23 24 23 24 24 19 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 117.5282 117.8292 118.7125 122.4507 118.8302 120.3401 120.6899 118.9546 118.8931 119.6227 121.4842 119.9803 119.5417 120.4765 122.7788 108.4072 128.7915 122.5918 108.6887 128.6949 119.0681 120.1333 120.7985 120.4126 119.7053 119.8821 108.0266 102.0615 109.6977 114.0731 112.1451 110.2854 109.701 109.08 100.7313 112.275 113.4652 110.921 109.8913 107.2608 107.5511 111.323 112.167 108.4539 108.7083 107.7823 108.3838 111.6293 111.9152 108.2892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 17 17 13 13 13 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 9 9 20 20 10 10 21 21 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 8 18 23 24 7 9 19 25 26 11 13 11 13 1 14 1 14 4 6 4 6 15 20 15 20 5 7 5 7 15 21 15 21 14 22 14 22 11 22 11 22 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 9.1078 -172.4792 94.5345 -144.9229 -27.983 0.034 -178.3045 73.184 -50.1747 -166.9258 0.5408 -178.0179 179.5999 1.0412 179.8206 -0.2311 0.7269 -179.3248 58.2408 -123.4711 -122.7011 55.5869 -0.499 179.0485 178.0845 -2.368 -135.9478 45.8458 45.4737 -132.7326 179.8257 -0.1634 -0.1223 179.8886 0.1378 -179.9517 -179.4055 0.505 0.1702 -179.7401 -179.8407 0.2489 83.5259 -35.1576 -156.8903 -29.1844 -147.8679 90.3994 -155.4681 85.8484 -35.8843 52.7811 -65.9787 172.4606 174.24 55.4802 -66.0805 -58.9991 -177.7589 60.6805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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= 11026 NPrTT= 54385 LenC2= 9484 LenP2D= 29498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00512 0.00660 0.01000 0.01115 0.01304 0.01714 0.01916 0.02068 0.02086 0.02091 0.02106 0.02110 0.02115 0.02374 0.03293 0.04743 0.04932 0.05104 0.05412 0.05602 0.05709 0.05767 0.05857 0.05967 0.06018 0.08713 0.11505 0.11726 0.13976 0.14067 0.15398 0.15739 0.15964 0.16002 0.16011 0.16036 0.16046 0.19282 0.21498 0.22203 0.22448 0.22705 0.23407 0.23743 0.23897 0.24408 0.24935 0.25104 0.25362 0.25734 0.26581 0.26882 0.27840 0.30232 0.30784 0.31508 0.31919 0.32460 0.32693 0.32721 0.32803 0.32872 0.32912 0.33004 0.33110 0.33209 0.34096 0.34378 0.34570 0.34581 0.37381 0.38463 0.41587 0.42031 0.45253 0.45615 0.45871 0.46304 0.48304 0.51151 0.90946 1.01364 1.16930 RFO step: Lambda=-7.46395513D-08. 1 2 0.00084585 0.00000040 0.00000028 0.00000014 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 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 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 3.43685 3.57779 3.56545 2.64551 2.80762 2.63250 2.80931 2.35561 2.37369 2.69553 2.66580 2.85203 2.67537 2.82231 2.66331 2.66385 2.06491 2.66762 2.06656 2.06782 2.87655 2.07924 2.09215 2.87651 2.09212 2.07895 2.07530 2.08019 2.07556 2.08074 2.02706 2.02524 2.05737 2.11234 2.11340 2.10521 2.08130 2.09541 2.09586 2.05579 2.13115 2.09513 2.07450 2.11352 2.17324 1.90701 2.20207 2.14896 1.94930 2.18486 2.08041 2.09065 2.11209 2.09706 2.09891 2.08722 1.94119 1.83096 1.90122 1.95848 1.90189 1.92886 1.96250 1.89763 1.81400 1.90758 1.95269 1.92741 1.94407 1.83911 1.83414 1.95787 1.93280 1.95010 1.94243 1.85448 1.84430 1.96345 1.92421 1.93032 0.13459 -3.04922 1.56877 -2.59321 -0.52777 -0.01225 3.14129 1.38568 -0.72908 -2.78228 0.00344 -3.08423 -3.12498 0.07053 -3.10693 0.00418 0.02148 3.13259 1.20983 -1.97485 -1.91816 1.18034 -0.00943 -3.14125 3.07781 -0.05401 -2.75413 0.39971 0.44108 -2.68828 3.10604 -0.02736 -0.00575 -3.13914 0.00784 -3.13257 3.13944 -0.00097 -0.00037 3.14004 3.13292 -0.00985 1.21418 -0.84262 -3.03453 -0.83083 -2.88764 1.20364 -2.97285 1.25352 -0.93838 1.10872 -0.97022 -3.13380 -3.06540 1.13884 -1.02475 -0.92510 -3.00405 1.11555 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00007 -0.00002 -0.00006 -0.00006 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00003 0.00000 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0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00009 -0.00004 0.00008 0.00012 0.00011 -0.00023 0.00002 0.00008 0.00009 0.00010 0.00003 -0.00001 0.00013 0.00009 -0.00001 0.00000 -0.00011 -0.00010 0.00000 0.00006 0.00011 0.00016 -0.00003 -0.00005 0.00001 -0.00001 -0.00034 -0.00008 -0.00038 -0.00012 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 -0.00017 -0.00024 -0.00027 -0.00023 -0.00031 -0.00033 -0.00022 -0.00029 -0.00032 0.00024 0.00025 0.00022 0.00019 0.00021 0.00017 0.00021 0.00023 0.00019 0.00011 -0.00007 -0.00003 -0.00013 0.00014 -0.00005 0.00002 -0.00002 -0.00001 0.00008 -0.00006 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00009 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00015 0.00004 -0.00006 -0.00012 0.00017 0.00000 0.00007 -0.00007 -0.00009 0.00000 0.00009 0.00001 -0.00003 0.00002 0.00006 -0.00011 0.00003 0.00005 -0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00008 -0.00004 -0.00007 0.00008 0.00006 -0.00008 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00007 -0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00044 0.00012 0.00000 -0.00011 -0.00010 -0.00066 -0.00077 -0.00043 -0.00041 -0.00043 0.00009 0.00026 0.00003 0.00020 -0.00014 -0.00011 -0.00009 -0.00006 0.00014 -0.00018 0.00009 -0.00023 0.00001 -0.00006 -0.00016 -0.00023 -0.00037 -0.00048 -0.00020 -0.00031 0.00006 -0.00008 0.00003 -0.00011 -0.00010 -0.00001 -0.00002 0.00007 0.00008 -0.00001 0.00022 0.00013 -0.00013 -0.00022 -0.00021 -0.00001 -0.00011 -0.00009 -0.00010 -0.00019 -0.00018 -0.00015 -0.00016 -0.00020 -0.00017 -0.00019 -0.00022 -0.00013 -0.00015 -0.00018 0.00013 0.00001 0.00003 -0.00014 0.00012 -0.00010 0.00000 -0.00004 -0.00003 0.00010 -0.00007 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00009 0.00000 -0.00001 -0.00013 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00011 0.00002 -0.00007 -0.00013 0.00019 -0.00001 0.00005 -0.00004 -0.00010 -0.00002 0.00012 0.00003 -0.00004 0.00002 0.00006 -0.00011 0.00004 0.00001 -0.00001 0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00004 -0.00009 -0.00007 0.00006 0.00006 -0.00009 -0.00002 0.00004 0.00003 0.00003 0.00001 -0.00005 0.00011 -0.00008 0.00011 -0.00009 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00006 0.00035 0.00008 0.00008 0.00001 0.00001 -0.00089 -0.00074 -0.00035 -0.00031 -0.00034 0.00012 0.00025 0.00017 0.00030 -0.00015 -0.00011 -0.00020 -0.00016 0.00015 -0.00012 0.00020 -0.00007 -0.00001 -0.00011 -0.00015 -0.00024 -0.00072 -0.00057 -0.00059 -0.00043 0.00003 -0.00012 -0.00001 -0.00016 -0.00010 -0.00001 -0.00001 0.00008 0.00011 0.00002 0.00027 0.00018 -0.00029 -0.00046 -0.00047 -0.00024 -0.00042 -0.00043 -0.00031 -0.00049 -0.00050 0.00009 0.00009 0.00002 0.00003 0.00002 -0.00004 0.00009 0.00008 0.00001 3.43699 3.57780 3.56548 2.64537 2.80774 2.63240 2.80931 2.35557 2.37366 2.69563 2.66572 2.85197 2.67538 2.82229 2.66329 2.66383 2.06491 2.66767 2.06654 2.06783 2.87646 2.07924 2.09214 2.87638 2.09210 2.07898 2.07527 2.08020 2.07558 2.08072 2.02717 2.02526 2.05730 2.11221 2.11359 2.10520 2.08134 2.09537 2.09576 2.05577 2.13126 2.09515 2.07445 2.11354 2.17330 1.90691 2.20211 2.14896 1.94929 2.18486 2.08035 2.09071 2.11209 2.09706 2.09890 2.08723 1.94127 1.83092 1.90113 1.95840 1.90195 1.92892 1.96240 1.89761 1.81404 1.90761 1.95273 1.92742 1.94403 1.83921 1.83406 1.95798 1.93270 1.95010 1.94241 1.85449 1.84426 1.96346 1.92418 1.93038 0.13493 -3.04914 1.56885 -2.59320 -0.52776 -0.01314 3.14054 1.38533 -0.72940 -2.78261 0.00356 -3.08398 -3.12481 0.07083 -3.10708 0.00407 0.02128 3.13243 1.20998 -1.97498 -1.91797 1.18026 -0.00944 -3.14135 3.07767 -0.05425 -2.75484 0.39914 0.44049 -2.68871 3.10606 -0.02748 -0.00575 -3.13930 0.00774 -3.13258 3.13943 -0.00089 -0.00026 3.14007 3.13319 -0.00967 1.21389 -0.84309 -3.03500 -0.83107 -2.88806 1.20322 -2.97317 1.25304 -0.93888 1.10882 -0.97013 -3.13378 -3.06538 1.13886 -1.02479 -0.92502 -3.00397 1.11557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000019 0.004172 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.555786e-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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 11 11 14 14 15 16 16 16 17 17 17 18 18 19 19 10 18 19 12 16 13 17 12 13 9 10 12 11 13 14 15 20 15 21 22 18 23 24 19 25 26 27 28 29 30 1.8187 1.8933 1.8868 1.3999 1.4857 1.3931 1.4866 1.2465 1.2561 1.4264 1.4107 1.5092 1.4157 1.4935 1.4094 1.4097 1.0927 1.4116 1.0936 1.0942 1.5222 1.1003 1.1071 1.5222 1.1071 1.1001 1.0982 1.1008 1.0983 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 9 9 10 8 8 11 1 1 8 9 9 15 4 4 6 5 5 7 10 10 15 11 11 14 4 4 4 18 18 23 5 5 5 19 19 25 2 2 2 16 16 27 3 3 3 17 17 29 4 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 10 12 12 11 13 13 8 14 14 15 20 20 6 8 8 7 9 9 15 21 21 14 22 22 18 23 24 23 24 24 19 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 116.142 116.0378 117.8784 121.0282 121.0889 120.6199 119.2496 120.0583 120.0839 117.7883 122.1057 120.042 118.8599 121.0957 124.5176 109.2638 126.1693 123.1262 111.6868 125.183 119.1989 119.7856 121.0138 120.1526 120.2585 119.5889 111.222 104.9064 108.9319 112.2124 108.97 110.5157 112.4428 108.726 103.9347 109.2964 111.8811 110.4326 111.3872 105.373 105.0883 112.1779 110.741 111.7325 111.2929 106.2537 105.6703 112.4976 110.249 110.599 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 17 17 13 13 13 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 9 9 20 20 10 10 21 21 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 8 18 23 24 7 9 19 25 26 11 13 11 13 1 14 1 14 4 6 4 6 15 20 15 20 5 7 5 7 15 21 15 21 14 22 14 22 11 22 11 22 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 7.7113 -174.7077 89.8839 -148.5799 -30.2391 -0.7019 179.9825 79.3937 -41.7734 -159.4127 0.1971 -176.7135 -179.0481 4.0412 -178.0142 0.2394 1.2305 179.4842 69.3182 -113.1508 -109.9027 67.6283 -0.5401 -179.9802 176.3457 -3.0945 -157.7997 22.9015 25.2719 -154.0269 177.9627 -1.5677 -0.3292 -179.8596 0.4492 -179.483 179.8766 -0.0557 -0.0214 179.9113 179.5031 -0.5642 69.5676 -48.2788 -173.8657 -47.6031 -165.4495 68.9636 -170.332 71.8216 -53.7653 63.5252 -55.5895 -179.5538 -175.6348 65.2506 -58.7137 -53.0045 -172.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.48499999999984 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228983 0.000000 8.441593 6.421132 0.000000 3.932752 3.298817 6.539957 0.000000 6.157838 4.136834 2.933013 3.740702 0.000000 3.043028 5.015395 7.487060 2.269094 5.132344 0.000000 5.640571 3.666532 4.081318 3.062801 2.266071 3.686408 0.000000 2.687164 5.230610 5.865000 2.329808 3.526028 2.434246 3.093291 0.000000 3.987746 5.081202 4.482690 2.945294 2.329958 3.537343 2.440623 1.404920 0.000000 1.714239 6.530130 6.792334 3.424743 4.656632 3.101685 4.441237 1.400683 2.413811 0.000000 4.499261 6.276886 4.219563 4.254847 2.788631 4.762021 3.540665 2.433147 1.399840 2.785032 0.000000 2.954868 4.442688 6.622225 1.379199 4.092368 1.203728 3.048066 1.492051 2.539600 2.490720 3.817110 0.000000 5.204439 4.035338 3.677866 2.943473 1.372086 3.898575 1.209947 2.519688 1.494095 3.792445 2.493377 2.968291 0.000000 2.696115 7.509748 6.636545 4.609460 4.918561 4.451554 5.140866 2.442991 2.806824 1.399536 2.426962 3.792314 4.300322 0.000000 3.987757 7.391338 5.456509 4.934381 4.140081 5.126335 4.768060 2.809423 2.425030 2.409556 1.400621 4.300759 3.784313 1.395997 0.000000 4.946799 2.713293 7.429356 1.458556 4.718486 2.725674 3.721236 3.698761 4.295191 4.751174 5.648591 2.426742 3.974995 6.010553 6.378813 0.000000 7.473441 3.809552 2.689526 4.562956 1.457233 6.049792 2.717490 4.821800 3.703602 6.043066 4.189171 5.112098 2.423424 6.367721 5.562457 5.192523 0.000000 6.087244 1.791829 6.826805 2.407993 4.441194 3.482321 3.152308 4.360834 4.572028 5.624670 5.935712 3.230732 3.766481 6.788919 6.911130 1.517083 4.528099 0.000000 8.236922 4.890618 1.786563 5.629863 2.432499 6.713173 3.058011 5.552712 4.330427 6.739183 4.628667 5.917762 3.052681 6.949146 6.014155 6.239271 1.517443 5.396655 0.000000 5.594787 6.499757 3.300454 4.979067 2.550044 5.660438 3.731844 3.422105 2.161547 3.880580 1.095607 4.698601 2.687194 3.421387 2.172252 6.303623 3.776988 6.387816 4.023958 0.000000 2.847863 8.515367 7.595306 5.508947 5.981381 5.180314 6.215478 3.428367 3.898836 2.164673 3.420952 4.655190 5.392297 1.092054 2.168535 6.869563 7.434833 7.751072 8.004984 4.329691 0.000000 4.854622 8.333282 5.672728 5.995791 4.815394 6.201949 5.664511 3.901519 3.412766 3.402112 2.161116 5.392841 4.653314 2.158854 1.092109 7.445250 6.175189 7.948002 6.515089 2.497497 2.499277 0.000000 5.373436 2.745042 7.915613 2.007352 5.096940 3.628782 4.524452 4.306353 4.874122 5.244768 6.139397 3.202284 4.599059 6.445936 6.821568 1.107650 5.522061 2.213437 6.737169 6.769798 7.256935 7.851822 0.000000 4.712160 3.676751 8.253330 2.108896 5.612691 2.336471 4.348103 3.990320 4.838772 4.861539 6.194824 2.535824 4.697561 6.217968 6.777725 1.108928 6.158848 2.190795 7.095449 6.952946 6.982818 7.865193 1.818876 0.000000 7.494315 2.781835 3.697603 4.148008 2.099519 5.720224 2.580643 4.913169 4.036236 6.235071 4.817330 4.871932 2.644533 6.781424 6.166049 4.491838 1.108375 3.647272 2.192300 4.604910 7.862012 6.900588 4.803295 5.477664 0.000000 8.008050 4.272636 2.921395 5.149596 1.988193 6.850757 3.746651 5.435642 4.302379 6.554040 4.582076 5.823998 3.246605 6.757134 5.878202 5.806050 1.108154 5.262997 2.206763 4.064238 7.780150 6.379019 5.950777 6.837394 1.825835 0.000000 5.898240 2.375941 6.046030 2.506966 3.887940 3.208391 2.196720 3.910776 3.955576 5.245260 5.301491 2.952653 3.034520 6.331717 6.345874 2.186457 4.016316 1.116695 4.659550 5.702828 7.334861 7.363043 3.086589 2.731924 3.259461 4.913093 0.000000 6.793176 2.372642 7.684677 3.358322 5.468981 3.997715 3.993583 5.288871 5.581077 6.503558 6.958298 4.032907 4.761695 7.725667 7.912833 2.188894 5.424196 1.106096 6.161100 7.414635 8.657853 8.961720 2.789369 2.435844 4.471469 6.181064 1.803448 0.000000 7.908267 4.880944 2.374965 5.415866 2.764881 6.163179 2.504279 5.270502 4.160232 6.486961 4.614316 5.523446 2.855359 6.800308 5.977410 5.964130 2.186725 5.047581 1.111594 4.163829 7.859994 6.559904 6.620879 6.697595 2.535428 3.132044 4.156660 5.724194 0.000000 9.287597 5.199263 2.379824 6.468389 3.404965 7.620776 3.955706 6.601657 5.412107 7.818067 5.719592 6.862121 4.084404 8.048371 7.101399 6.915263 2.186512 5.919305 1.106651 5.072559 9.104201 7.568417 7.358277 7.796672 2.603371 2.586586 5.257834 6.572857 1.797885 0.000000 0.3307381 0.2236807 0.1422615 -18.78058 -18.77607 -10.04787 -10.04432 -9.98275 -9.97348 -9.97079 -9.96325 -9.95854 -9.95211 -9.95064 -9.93635 -9.93390 -9.93050 -9.20111 -9.17975 -9.17912 -7.02657 -7.01303 -7.01203 -7.00515 -7.00475 -6.99167 -6.99148 -6.99084 -6.99077 -1.04976 -1.04379 -0.96792 -0.96353 -0.85442 -0.80792 -0.80422 -0.79735 -0.73969 -0.71676 -0.68911 -0.68384 -0.62794 -0.60968 -0.58847 -0.57306 -0.53027 -0.51497 -0.49923 -0.48084 -0.46964 -0.45494 -0.45152 -0.44500 -0.43386 -0.42493 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AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.211950 0.000000 9.072329 6.908258 0.000000 3.918401 3.299416 7.239856 0.000000 6.449390 4.410489 3.244163 4.217276 0.000000 3.342731 4.976428 7.575209 2.343379 5.151840 0.000000 5.590773 3.544601 4.581128 2.955412 2.330430 3.264806 0.000000 2.805319 5.167014 6.382012 2.373128 3.677772 2.460127 2.956617 0.000000 4.119282 5.036800 5.051707 3.069837 2.389310 3.514997 2.443396 1.426411 0.000000 1.818705 6.439047 7.355764 3.402990 4.800679 3.222941 4.343290 1.410679 2.430323 0.000000 4.624994 6.218691 4.920384 4.361778 2.773563 4.775128 3.658000 2.469037 1.415745 2.807286 0.000000 3.114532 4.370323 6.994717 1.399942 4.251785 1.246537 2.744031 1.509229 2.555732 2.542936 3.855656 0.000000 5.322651 4.073587 4.149955 3.137840 1.393057 3.769680 1.256102 2.519330 1.493500 3.798156 2.520519 2.935548 0.000000 2.771997 7.409428 7.280650 4.607683 5.019179 4.562281 5.134879 2.467724 2.827516 1.409363 2.445187 3.849608 4.319704 0.000000 4.092493 7.307773 6.157561 4.990964 4.173166 5.195526 4.851754 2.848026 2.447384 2.433142 1.409650 4.357194 3.813473 1.411642 0.000000 4.937310 2.829052 8.058588 1.485729 5.205498 2.782348 3.606051 3.756074 4.429992 4.756592 5.778008 2.449501 4.175987 6.035190 6.461749 0.000000 7.726024 4.154360 2.821832 4.988748 1.486622 5.950385 2.746811 4.930289 3.763607 6.164680 4.242803 5.187921 2.443113 6.483241 5.648381 5.642548 0.000000 6.169848 1.893282 7.398539 2.482298 4.892543 3.476973 3.161083 4.473067 4.766226 5.704541 6.141385 3.259905 4.024800 6.899853 7.079376 1.522203 4.933730 0.000000 8.425350 5.204290 1.886755 5.960211 2.500976 6.417805 3.210893 5.643391 4.479135 6.856841 4.876245 5.887052 3.174285 7.135699 6.257693 6.541560 1.522185 5.694973 0.000000 5.717610 6.449817 4.088506 5.103598 2.423366 5.635264 3.917228 3.449539 2.166033 3.899821 1.092702 4.720362 2.712740 3.442178 2.184531 6.452675 3.783799 6.613968 4.337705 0.000000 2.877384 8.396325 8.249975 5.474785 6.087186 5.315700 6.205862 3.449589 3.920977 2.171053 3.442144 4.713608 5.413081 1.093579 2.186197 6.859420 7.559131 7.834604 8.198001 4.356945 0.000000 4.943206 8.248744 6.420009 6.053648 4.824527 6.272149 5.794030 3.942248 3.440903 3.424512 2.176929 5.451409 4.694580 2.171530 1.094243 7.530584 6.261581 8.126217 6.808055 2.525407 2.515468 0.000000 5.325519 2.938239 8.764902 2.063748 5.778090 3.727406 4.486915 4.411027 5.079360 5.269426 6.335592 3.268253 4.900267 6.492679 6.949539 1.100285 6.203669 2.189534 7.256404 7.001433 7.252000 7.982211 0.000000 4.710733 3.802754 8.693228 2.121425 5.971213 2.380463 4.123622 4.012924 4.916054 4.858291 6.275187 2.542086 4.797940 6.229827 6.830958 1.107119 6.454128 2.153713 7.197434 7.040961 6.970033 7.919652 1.813883 0.000000 7.676227 3.142969 3.803505 4.498751 2.119550 5.595266 2.485619 4.948472 4.019899 6.281924 4.793925 4.888332 2.593925 6.816591 6.172405 4.902746 1.107101 4.024035 2.157891 4.542095 7.904342 6.907510 5.434224 5.746154 0.000000 8.406828 4.619797 2.970380 5.685772 2.051349 6.883969 3.767472 5.652158 4.421675 6.798889 4.668417 6.019399 3.285277 6.978438 6.028752 6.365415 1.100132 5.697772 2.185298 4.049452 8.020192 6.514198 6.787751 7.262121 1.812830 0.000000 6.100068 2.427542 6.614492 2.683495 4.373046 3.119503 2.353445 4.148858 4.306319 5.464101 5.686921 3.026899 3.424578 6.611849 6.698917 2.187512 4.383123 1.098199 4.920267 6.109650 7.591185 7.736248 3.100384 2.596273 3.555569 5.284628 0.000000 6.949001 2.425134 8.245517 3.437278 5.915226 4.154183 4.123503 5.481554 5.843651 6.663167 7.228831 4.165901 5.077000 7.909510 8.149106 2.171560 5.808442 1.100791 6.468110 7.699594 8.812586 9.204819 2.600790 2.458345 4.825868 6.556643 1.820171 0.000000 7.928276 5.241286 2.434384 5.642678 2.764389 5.726683 2.711711 5.229131 4.215362 6.450659 4.767262 5.371083 2.944703 6.834935 6.094706 6.185567 2.191543 5.357149 1.098339 4.410605 7.889776 6.728894 7.022449 6.698518 2.561643 3.107775 4.443766 6.103795 0.000000 9.396764 5.403083 2.427855 6.677725 3.449453 7.190915 3.985353 6.617744 5.507148 7.877792 5.954851 6.716741 4.131000 8.209812 7.344453 7.075057 2.165546 6.043582 1.101082 5.398973 9.278801 7.888915 7.751917 7.747494 2.487319 2.556010 5.306646 6.683422 1.808231 0.000000 0.3141925 0.2015349 0.1339108 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= 226 226 226 226 226 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= 11026 NPrTT= 54385 LenC2= 9395 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2143.40451470781 -2143.30543481977 0.099079888039 -2143.57663564009 -0.271200820327 -2143.61375764141 -0.037122001315 -2143.72602669070 -0.112269049288 -2143.73104219117 -0.005015500473 -2143.73162914843 -0.000586957260 -2143.73176712908 -0.000137980654 -2143.73177666782 -0.000009538734 -2143.73172838471 0.000048283108 -2143.73172815707 0.000000227638 -2143.73172871455 -0.000000557478 -2143.73172921804 -0.000000503489 -2143.73172928904 -0.000000071006 -2143.73172929440 -0.000000005357 -2143.73172929446 -0.000000000061 -2143.73172929458 -0.000000000122 -2143.73172929457 0.000000000012 -2143.73172929 18 2.137582458986e+03 -8.816695114927e+03 2.659950045792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53276222e-01 -4.29219740e-03 -4.21877978e-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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.049200536 -0.010831769 -0.002011306 -0.030903833 -0.006813595 -0.020311249 -0.009952858 0.039034618 -0.002000486 -0.010489466 0.006733284 -0.017119740 0.005804189 0.008725492 -0.016081545 0.041183726 -0.015941284 0.053954658 0.002982310 -0.041688544 0.054950714 0.004671720 -0.000188548 0.006218190 -0.004612827 -0.006696911 0.002275496 -0.027388299 0.012206046 0.001121013 -0.011190702 0.007025832 -0.002785049 -0.035320256 0.015901491 -0.037208659 0.006472320 0.036699372 -0.043803384 0.007121619 0.005010806 -0.002111793 -0.005512228 0.009540568 -0.002136746 0.009875914 -0.006163249 -0.005477326 -0.004778972 -0.008258587 -0.008441723 0.017551859 0.001089774 0.030093188 -0.001080877 -0.032092860 0.015735600 0.001098681 -0.001218756 0.000475326 0.001389510 0.000176686 -0.000456689 0.000139710 0.001700492 -0.000204060 -0.001344497 -0.005802982 0.007229136 -0.003079628 0.000149129 0.000340613 -0.003007434 0.001197575 0.000941113 -0.004601088 -0.004136508 0.006622799 0.004630809 -0.006876355 -0.006117386 0.000901301 0.001242264 -0.003535603 -0.002814213 -0.000107453 -0.007453551 0.003052972 0.000383971 -0.002701552 0.054950714 0.017276251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2143.75999260539 -2143.76000569699 -0.000013091594 -2143.76000440084 0.000001296153 -2143.76000591239 -0.000001511556 -2143.76000592680 -0.000000014410 -2143.76000593679 -0.000000009984 -2143.76000593749 -0.000000000708 -2143.76000593758 -0.000000000087 -2143.76000593762 -0.000000000039 -2143.76000594 9 2.136369859052e+03 -8.712648244445e+03 2.608794917720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.54012 0.30493 -0.61211 -0.56576 -0.07839 0.37848 -0.10621 -0.15992 0.00008 0.04597 -0.06646 0.12036 -0.13128 -0.00792 -0.16799 -0.00267 -0.01472 0.01471 -0.01681 0.08773 0.00838 0.00729 -0.05146 -0.00846 -0.01021 -0.04378 -0.10665 0.03013 0.00245 0.01001 -0.00744 -0.10845 0.03944 -0.02022 -0.01162 0.01965 0.00883 -0.00606 0.01940 -0.00820 -0.00618 -0.00871 -0.00156 -0.00201 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.22400 0.97495 1.00960 1.09336 0.92664 1.78353 1.80135 1.80239 0.22878 0.22720 0.22749 0.67907 0.90777 0.91703 0.59530 0.91790 0.95695 0.74383 1.22405 0.97386 1.01254 1.08054 0.92901 1.79269 1.80288 1.79186 0.22859 0.22779 0.22861 0.78961 0.91952 0.78001 0.79941 0.98859 0.76137 0.74383 1.22404 0.97389 1.01261 1.08183 0.92728 1.80070 1.78389 1.80278 0.22798 0.22918 0.22777 0.89193 0.67933 0.91865 0.94114 0.59923 0.98757 1.13244 0.85923 0.95499 0.89785 1.25255 0.98193 1.17313 0.45993 0.16890 0.35690 1.13240 0.85926 0.95146 0.90437 0.98911 1.20869 1.21771 0.17422 0.40944 0.41068 1.13256 0.85910 0.97981 0.86125 1.02114 1.28620 1.06217 0.34173 0.41373 0.24105 1.13251 0.85915 0.97054 0.87857 1.28912 1.04977 1.04319 0.44704 0.27778 0.31236 1.17430 0.81376 0.75429 0.42376 0.91269 0.89020 0.80952 -0.23338 -0.06618 0.14909 1.17433 0.81378 0.75300 0.49820 0.88660 0.90731 0.81676 -0.09636 -0.07369 0.18602 1.17447 0.81382 0.74219 0.73473 0.78232 0.91936 0.83796 -0.03315 0.09121 0.23799 1.17439 0.81398 0.75562 0.56385 0.96359 0.89166 0.75482 0.15825 0.06603 0.19902 1.17460 0.81376 0.79950 0.29679 0.74591 0.87724 0.82169 0.18585 0.07557 0.07710 1.17459 0.81373 0.80188 0.27252 0.84717 0.82601 0.78047 0.05695 0.11617 0.10574 1.17440 0.81406 0.75772 0.51846 0.94606 0.89086 0.77200 0.10753 0.04504 0.19685 1.17441 0.81413 0.75779 0.52802 0.90743 0.92829 0.77041 -0.05539 0.15664 0.22660 1.17441 0.81418 0.74998 0.59438 0.92257 0.69039 0.97789 0.07539 0.04429 0.20659 1.17442 0.81416 0.75092 0.59334 0.75632 0.90023 0.93099 0.06036 0.15057 0.12415 1.17445 0.81413 0.73670 0.77030 0.79940 0.97978 0.81445 0.09002 0.23899 0.14476 1.17443 0.81415 0.73514 0.76064 0.94005 0.72442 0.93327 0.22870 0.10153 0.16073 0.50954 0.20567 0.51015 0.22378 0.51340 0.24020 0.51080 0.23253 0.50421 0.24937 0.50313 0.24346 0.51115 0.23140 0.50321 0.17445 0.50814 0.22624 0.50728 0.19182 0.50746 0.22089 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 Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.017172 -0.074762 -0.053632 -0.237843 -0.257342 -0.198742 -0.260021 0.371927 0.134040 -0.300905 -0.341210 0.131991 0.204780 -0.222977 -0.208322 -0.250060 -0.255467 -0.562967 -0.573064 0.284796 0.266069 0.246396 0.256676 0.246421 0.253413 0.257449 0.322348 0.265619 0.300900 0.271657 0.00000 -2.46004157e-01 -5.21121621e-02 -5.11149420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6253 -0.1325 -1.2992 1.4479 -131.1911 -114.2438 -136.9452 6.6970 -4.8573 -8.6082 -3.7311 13.2162 -9.4852 6.6970 -4.8573 -8.6082 45.4380 5.1887 -25.1872 86.7371 -42.8704 -26.7539 6.3769 0.7826 -8.8871 8.6792 -5614.9483 -3311.2274 -577.5258 245.0152 186.0134 -56.5147 -167.5306 156.4518 17.1657 -1552.7447 -1036.5344 -700.0489 -47.1720 32.2856 15.8659 0 -2143.7600059 7.014E-9 2.558E-5 -2.7739743,9.8259549,-7.0519807,4.9790594,-3.6112919,-6.4000055 C01 [X(C12H11Cl3O4)] -0.2460042 -0.0521122 -0.5111494 @ 0.000012211 -0.000009540 0.000000807 0.000001619 0.000005200 -0.000003115 0.000005185 -0.000004913 0.000005827 0.000023415 0.000074686 0.000023761 0.000028936 0.000005996 0.000064685 -0.000007665 0.000016325 -0.000058629 -0.000007059 0.000050732 -0.000027985 0.000109834 -0.000034571 -0.000004463 -0.000031360 -0.000006475 -0.000020557 -0.000074027 0.000021018 -0.000005910 0.000008811 0.000007340 0.000010380 -0.000036637 -0.000033246 0.000030381 -0.000049160 -0.000043784 0.000014455 0.000040091 -0.000005738 -0.000006631 -0.000016927 -0.000001596 0.000001868 -0.000029220 -0.000056440 0.000010492 -0.000013290 -0.000011236 0.000015288 0.000012574 0.000029891 -0.000016747 0.000026959 -0.000006366 -0.000028437 -0.000002456 -0.000002493 0.000001575 -0.000007319 0.000000866 0.000008216 -0.000003003 0.000001569 0.000001125 -0.000006979 0.000000501 -0.000009396 0.000000783 0.000008183 -0.000006759 0.000000398 0.000003899 -0.000000146 -0.000006769 0.000003343 -0.000005078 0.000001885 -0.000011232 -0.000001214 0.000000865 -0.000006753 -0.000009613 0.000012243 0.000000866 0.000015822 0.000006063 0.000003970 0.000000000 314.48499999999984 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241314 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.48499999999984 0 1 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15070.inp" -scrdir="/scratch/" chk=000241314-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 000241314 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000192 0.000041 0.027489 0.009757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.250780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.7234174460 236 536 236 83 83 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 0 314.48499999999984 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.211950 0.000000 9.072329 6.908258 0.000000 3.918401 3.299416 7.239856 0.000000 6.449389 4.410489 3.244164 4.217276 0.000000 3.342732 4.976427 7.575209 2.343379 5.151840 0.000000 5.590773 3.544601 4.581128 2.955412 2.330431 3.264805 0.000000 2.805320 5.167013 6.382012 2.373127 3.677771 2.460128 2.956617 0.000000 4.119282 5.036799 5.051708 3.069837 2.389309 3.514997 2.443397 1.426411 0.000000 1.818705 6.439046 7.355764 3.402991 4.800679 3.222941 4.343291 1.410679 2.430323 0.000000 4.624993 6.218690 4.920385 4.361778 2.773563 4.775128 3.658001 2.469036 1.415745 2.807286 0.000000 3.114532 4.370322 6.994718 1.399942 4.251785 1.246537 2.744031 1.509229 2.555733 2.542936 3.855656 0.000000 5.322651 4.073587 4.149955 3.137840 1.393057 3.769680 1.256103 2.519330 1.493500 3.798157 2.520518 2.935549 0.000000 2.771997 7.409428 7.280650 4.607684 5.019179 4.562281 5.134880 2.467725 2.827516 1.409363 2.445187 3.849608 4.319704 0.000000 4.092493 7.307773 6.157561 4.990964 4.173166 5.195526 4.851754 2.848026 2.447383 2.433142 1.409650 4.357194 3.813473 1.411642 0.000000 4.937310 2.829052 8.058589 1.485729 5.205498 2.782347 3.606051 3.756073 4.429992 4.756592 5.778008 2.449501 4.175987 6.035190 6.461749 0.000000 7.726024 4.154359 2.821833 4.988747 1.486623 5.950384 2.746810 4.930289 3.763607 6.164680 4.242803 5.187920 2.443112 6.483241 5.648381 5.642548 0.000000 6.169848 1.893282 7.398539 2.482298 4.892543 3.476973 3.161082 4.473066 4.766226 5.704541 6.141385 3.259905 4.024800 6.899853 7.079376 1.522203 4.933729 0.000000 8.425350 5.204290 1.886755 5.960211 2.500976 6.417804 3.210893 5.643391 4.479135 6.856841 4.876245 5.887051 3.174285 7.135699 6.257694 6.541560 1.522185 5.694973 0.000000 5.717610 6.449816 4.088505 5.103598 2.423365 5.635264 3.917228 3.449539 2.166033 3.899822 1.092703 4.720362 2.712739 3.442178 2.184532 6.452675 3.783799 6.613968 4.337704 0.000000 2.877384 8.396324 8.249975 5.474784 6.087185 5.315700 6.205862 3.449590 3.920977 2.171052 3.442144 4.713607 5.413081 1.093578 2.186197 6.859419 7.559131 7.834603 8.198001 4.356946 0.000000 4.943205 8.248743 6.420009 6.053648 4.824527 6.272150 5.794030 3.942248 3.440903 3.424512 2.176929 5.451409 4.694580 2.171530 1.094243 7.530583 6.261582 8.126217 6.808055 2.525407 2.515468 0.000000 5.325519 2.938238 8.764902 2.063748 5.778089 3.727406 4.486914 4.411026 5.079360 5.269426 6.335592 3.268253 4.900267 6.492680 6.949539 1.100285 6.203668 2.189535 7.256404 7.001433 7.251999 7.982210 0.000000 4.710734 3.802753 8.693229 2.121425 5.971213 2.380463 4.123622 4.012924 4.916054 4.858292 6.275187 2.542087 4.797940 6.229827 6.830958 1.107118 6.454128 2.153713 7.197434 7.040962 6.970033 7.919652 1.813883 0.000000 7.676227 3.142969 3.803505 4.498751 2.119550 5.595266 2.485619 4.948471 4.019899 6.281924 4.793925 4.888332 2.593924 6.816591 6.172405 4.902746 1.107101 4.024035 2.157891 4.542094 7.904341 6.907509 5.434224 5.746154 0.000000 8.406829 4.619797 2.970380 5.685772 2.051349 6.883970 3.767473 5.652158 4.421675 6.798889 4.668417 6.019400 3.285277 6.978439 6.028753 6.365415 1.100132 5.697772 2.185298 4.049452 8.020192 6.514198 6.787752 7.262121 1.812830 0.000000 6.100068 2.427542 6.614493 2.683495 4.373046 3.119502 2.353445 4.148857 4.306320 5.464101 5.686921 3.026900 3.424579 6.611849 6.698918 2.187512 4.383122 1.098198 4.920267 6.109650 7.591184 7.736248 3.100384 2.596273 3.555569 5.284629 0.000000 6.949002 2.425133 8.245518 3.437279 5.915226 4.154183 4.123502 5.481554 5.843652 6.663168 7.228831 4.165902 5.077000 7.909511 8.149106 2.171560 5.808441 1.100792 6.468110 7.699594 8.812587 9.204819 2.600790 2.458346 4.825868 6.556643 1.820171 0.000000 7.928276 5.241286 2.434385 5.642678 2.764390 5.726683 2.711711 5.229131 4.215362 6.450659 4.767262 5.371083 2.944703 6.834936 6.094706 6.185567 2.191542 5.357149 1.098338 4.410605 7.889776 6.728894 7.022449 6.698518 2.561642 3.107775 4.443765 6.103795 0.000000 9.396764 5.403083 2.427855 6.677725 3.449453 7.190915 3.985353 6.617744 5.507149 7.877792 5.954851 6.716742 4.131000 8.209812 7.344453 7.075058 2.165546 6.043582 1.101082 5.398972 9.278801 7.888915 7.751917 7.747494 2.487319 2.556010 5.306646 6.683422 1.808231 0.000000 C12H11Cl3O4 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 0 314.48499999999984 AuxInfo=1/0/N:15,11,14,19,18,17,16,9,10,8,13,12,3,2,1,7,6,5,4/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:30ClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s4s6s8;s5s7s9;s10;s11s14;s4;s5;s2s16;s3s17;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141925 0.2015349 0.1339108 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= 11026 NPrTT= 54385 LenC2= 9395 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2143.43755098690 -2143.21778752250 0.219763464396 -2143.56919868297 -0.351411160465 -2143.65534975178 -0.086151068816 -2143.75190027527 -0.096550523490 -2143.75893669704 -0.007036421766 -2143.75979905247 -0.000862355434 -2143.75998670044 -0.000187647970 -2143.76001421381 -0.000027513370 -2143.76001879056 -0.000004576748 -2143.75998380174 0.000034988816 -2143.75998403560 -0.000000233859 -2143.75998399965 0.000000035953 -2143.75998438306 -0.000000383412 -2143.75998446830 -0.000000085234 -2143.75998447066 -0.000000002358 -2143.75998447099 -0.000000000338 -2143.75998447101 -0.000000000021 -2143.75998447098 0.000000000031 -2143.75998447 19 2.136370024804e+03 -8.712648680667e+03 2.608795253946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727610. 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= 27966 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= 1.37D-14 1.08D-09 XBig12= 3.38D+02 7.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.37D-14 1.08D-09 XBig12= 1.09D+02 1.97D+00. 90 vectors produced by pass 2 Test12= 1.37D-14 1.08D-09 XBig12= 5.68D-01 1.08D-01. 90 vectors produced by pass 3 Test12= 1.37D-14 1.08D-09 XBig12= 4.85D-04 2.20D-03. 79 vectors produced by pass 4 Test12= 1.37D-14 1.08D-09 XBig12= 1.07D-07 2.62D-05. 15 vectors produced by pass 5 Test12= 1.37D-14 1.08D-09 XBig12= 1.35D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.08D-09 XBig12= 3.05D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.971 3.703 188.839 -16.296 19.714 108.996 351.833 -4.124 333.905 -54.585 62.916 225.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.100S 2018-01-16T10:59:41.000+01:00 -100.71924 -100.69476 -100.69177 -18.82801 -18.81812 -18.78265 -18.77654 -10.05356 -10.04970 -9.99423 -9.98141 -9.97501 -9.97139 -9.96425 -9.96398 -9.96045 -9.94638 -9.94214 -9.93955 -9.19820 -9.17341 -9.17039 -7.02421 -7.01018 -7.00963 -6.99934 -6.99610 -6.98547 -6.98526 -6.98261 -6.98238 -1.03215 -1.02157 -0.95364 -0.94715 -0.83800 -0.78919 -0.78170 -0.77762 -0.73763 -0.71538 -0.69147 -0.68810 -0.63161 -0.61089 -0.58879 -0.57514 -0.53199 -0.51846 -0.49751 -0.47894 -0.46232 -0.45547 -0.45236 -0.44276 -0.43152 -0.42234 -0.41630 -0.41204 -0.40743 -0.39806 -0.38692 -0.38085 -0.37172 -0.36715 -0.36316 -0.35394 -0.35092 -0.34547 -0.32053 -0.31072 -0.30782 -0.28625 -0.28324 -0.27199 -0.26832 -0.26299 -0.25952 -0.25773 -0.25603 -0.24930 -0.24568 -0.23920 -0.11010 -0.07968 -0.05258 -0.03903 -0.03401 -0.03232 -0.02604 0.03849 0.04328 0.07683 0.08136 0.09268 0.09460 0.09886 0.10666 0.11949 0.13189 0.13734 0.14091 0.14625 0.15523 0.16212 0.17174 0.18058 0.18686 0.19395 0.20285 0.21556 0.22330 0.22877 0.24000 0.24452 0.25056 0.26132 0.26430 0.27016 0.27329 0.27658 0.28816 0.29308 0.29522 0.31680 0.31775 0.32051 0.33517 0.34007 0.34803 0.35927 0.36401 0.36878 0.37242 0.37736 0.38361 0.39025 0.39519 0.40741 0.41502 0.43304 0.44677 0.46561 0.47578 0.48588 0.49557 0.51675 0.52148 0.54721 0.55776 0.58841 0.59051 0.59407 0.60641 0.62860 0.64504 0.65777 0.66715 0.68085 0.68874 0.70138 0.70307 0.72298 0.72992 0.73535 0.75770 0.76972 0.78355 0.80653 0.81904 0.83069 0.84050 0.84623 0.86612 0.87983 0.88972 0.89939 0.91166 0.91592 0.92411 0.95336 0.97678 0.98604 0.99680 1.01392 1.06186 1.08566 1.09611 1.10304 1.12700 1.13406 1.15006 1.15566 1.17247 1.18905 1.22797 1.25378 1.27597 1.29016 1.30050 1.42723 1.64766 1.69447 1.71315 1.80480 5.87295 5.89523 5.89793 5.90147 5.90596 5.91378 5.91626 5.92526 5.93117 8.63125 8.65272 8.84318 22.23873 22.44303 22.45147 22.48099 22.52532 22.54696 22.57300 22.58033 22.58246 22.64518 22.67400 22.76265 41.48617 41.49873 41.52775 41.56736 217.50168 217.52332 217.75112 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 Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.017189 -0.074725 -0.053630 -0.237833 -0.257362 -0.198755 -0.260052 0.372020 0.133984 -0.300902 -0.341201 0.131983 0.204800 -0.222960 -0.208330 -0.250055 -0.255442 -0.563010 -0.573044 0.284807 0.266063 0.246401 0.256670 0.246393 0.253422 0.257447 0.322343 0.265621 0.300896 0.271640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O O C C C C C C C C C C C C -0.017189 -0.074725 -0.053630 -0.237833 -0.257362 -0.198755 -0.260052 0.372020 0.133984 -0.300902 -0.056394 0.131983 0.204800 0.043103 0.038071 0.253008 0.255427 0.024954 -0.000508 0.00000 2.12288402e-01 5.93559242e-02 -5.25329684e-01 2.07971049e+02 3.70278798e+00 1.88838876e+02 -1.62958943e+01 1.97144962e+01 1.08996103e+02 -7.1107 -6.0147 -0.0009 -0.0005 0.0002 5.4650 20.0234 29.8211 31.1999 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 19.9950 29.7407 31.1285 34.8757 50.4911 62.9427 88.2774 104.2437 129.4251 148.0278 154.4647 171.9403 184.5391 218.2955 231.6882 247.7611 285.2444 325.2824 346.3996 366.4746 390.7048 399.1509 454.1372 469.3299 490.8287 525.4077 564.3664 595.2523 606.2180 669.9691 676.8023 700.2743 712.6850 740.7657 770.1757 775.7951 810.6525 830.4041 849.8960 928.7376 933.0411 937.8051 981.3508 993.1701 995.0567 1026.2784 1053.8996 1062.2945 1080.5142 1088.4830 1149.7958 1176.8780 1183.0005 1199.1415 1222.9862 1240.6674 1243.4603 1257.9897 1303.6422 1305.4029 1360.7055 1369.9087 1372.2513 1425.6520 1432.4909 1435.5689 1437.3681 1444.5232 1445.9289 1565.5971 1594.3917 1617.5366 1647.5507 3012.2063 3012.6298 3063.7272 3064.3709 3114.9551 3118.5231 3152.8124 3154.3120 3157.5241 3174.9146 3187.3492 10.5732 8.8110 10.4638 10.8213 7.4419 13.6023 7.2628 4.2703 8.9682 5.6237 6.8186 4.6392 4.2345 8.5042 9.7203 6.6182 7.4414 3.6442 2.8918 3.9232 4.8531 6.6604 4.4298 3.3963 4.0087 5.1902 4.6999 4.9765 4.8329 6.7368 6.8861 7.1381 7.6974 3.4364 3.6234 3.6188 1.9658 3.2022 3.1612 1.4764 2.0111 2.1933 2.4749 1.3762 1.9727 3.4502 2.4068 2.6790 3.0932 3.6376 1.8157 1.3106 1.2413 1.5084 3.1500 1.1615 1.1914 2.5086 1.1739 1.1585 1.3098 2.2255 2.3897 2.3204 1.1262 1.1831 1.1188 1.1066 2.4443 7.2857 7.5919 9.9950 11.3051 1.0641 1.0627 1.0589 1.0585 1.1015 1.1015 1.1085 1.0880 1.1094 1.0937 1.0984 0.0025 0.0046 0.0060 0.0078 0.0112 0.0318 0.0333 0.0273 0.0885 0.0726 0.0959 0.0808 0.0850 0.2388 0.3074 0.2394 0.3567 0.2272 0.2044 0.3104 0.4365 0.6252 0.5383 0.4408 0.5690 0.8442 0.8820 1.0389 1.0464 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