Gaussian 09 GINC-KIMIK2028 CBGUSER 000057405 EM64L-G09RevD.01 23-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 234.44339999999988 0 1 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8690.inp" -scrdir="/scratch/" chk=000057405.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 000057405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 12 12 12 6 11 11 7 8 10 9 14 15 16 17 18 19 20 21 13 12 22 1.7793 1.7764 1.7762 1.4331 1.3684 1.2255 1.5413 1.5291 1.4754 1.5235 1.0992 1.0907 1.097 1.0948 1.096 1.0937 1.0941 1.0953 1.2007 1.5143 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 8 6 6 6 9 9 14 6 6 6 16 16 17 7 7 7 19 19 20 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 7 8 10 8 10 10 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 12 12 2 3 11 3 11 11 115.7035 107.4695 106.4765 108.6276 112.3951 111.4681 110.174 115.4091 108.1338 115.1778 108.2773 105.2609 103.8081 110.8389 112.349 110.8587 107.677 106.3193 108.5551 111.5916 111.6886 109.8775 108.6026 107.4002 107.5018 124.5869 110.5808 124.8323 109.4487 109.4705 109.6345 111.0027 108.6346 108.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 6 10 6 10 10 13 10 13 13 22 13 22 1 1 1 1 -1 -1 -2 -2 179.856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9706 180.0913 179.9757 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 11 11 11 6 6 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 10 6 6 6 14 14 14 15 15 15 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 8 10 5 12 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 3 1 2 3 60.739 -178.6239 -59.9896 -0.0092 -179.9353 -176.2111 62.3948 -53.1659 66.9634 -54.4307 -169.9914 -57.2908 -178.6849 65.7544 56.0219 176.5382 -61.8038 173.4391 -66.0445 55.6134 -61.5936 58.9228 -179.4193 -57.9646 63.8124 -176.9818 63.3521 -174.8709 -55.6651 173.8792 -64.3438 54.862 179.922 -60.5151 60.3366 -0.0039 119.559 -119.5893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5270 LenP2D= 16863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.10D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00379 0.00413 0.00584 0.01572 0.02585 0.02900 0.03538 0.03679 0.04471 0.04828 0.05091 0.05447 0.05694 0.05715 0.05720 0.06987 0.07720 0.07875 0.08362 0.11262 0.11453 0.11573 0.12191 0.15554 0.15864 0.15989 0.16001 0.16012 0.16103 0.17764 0.18858 0.20701 0.22327 0.22708 0.24835 0.25116 0.25236 0.25612 0.26043 0.28017 0.28203 0.28418 0.29693 0.30398 0.32894 0.33399 0.33933 0.34084 0.34212 0.34292 0.34350 0.34480 0.34709 0.35155 0.37897 0.41672 0.54839 0.92197 1.04682 RFO step: Lambda=-2.01474164D-07. 1 2 0.00091386 0.00000070 0.00000041 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.47855 3.52190 3.52989 2.92535 2.59220 2.34877 2.93596 2.91050 2.78514 2.91732 2.09135 2.08454 2.08197 2.08259 2.08438 2.08698 2.08734 2.08686 2.32718 2.94966 2.03137 2.09465 1.87747 1.77038 1.90540 1.97974 1.97595 1.94112 1.97726 1.87187 1.89538 1.92406 1.90846 1.88426 1.92273 1.92020 1.91729 1.89479 1.90126 1.90725 1.95918 1.93907 1.91389 1.89126 1.87744 1.88029 2.22992 1.89615 2.15711 1.90657 1.90401 1.92715 1.90882 1.91276 1.90441 3.19248 3.11546 3.16832 3.12227 1.16855 -3.03221 -0.98201 -0.03966 3.10024 3.05728 0.93020 -1.10195 1.11405 -1.01303 -3.04518 -1.11919 3.03691 1.00476 0.99952 3.08786 -1.09500 3.00745 -1.18739 0.91293 -1.02458 1.06376 -3.11910 -1.11419 1.00663 3.08323 0.98344 3.10426 -1.10231 3.05238 -1.10999 0.96662 -3.13338 -1.03238 1.05729 0.00661 2.10761 -2.08591 0.00007 -0.00001 0.00002 0.00008 0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00011 0.00011 -0.00002 -0.00002 0.00010 -0.00003 -0.00006 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00005 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00004 -0.00023 0.00003 0.00002 -0.00003 -0.00004 0.00006 -0.00006 0.00003 0.00004 0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 0.00003 0.00005 0.00002 0.00004 0.00026 0.00000 -0.00010 -0.00009 -0.00003 -0.00003 -0.00003 0.00005 0.00002 -0.00008 -0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00007 -0.00003 0.00000 0.00008 0.00007 0.00005 -0.00012 0.00007 0.00003 0.00004 -0.00015 0.00008 -0.00002 0.00002 -0.00011 0.00005 0.00000 -0.00036 0.00039 0.00040 0.00032 0.00048 0.00055 -0.00010 -0.00001 -0.00011 -0.00020 -0.00011 -0.00022 -0.00006 0.00003 -0.00007 -0.00008 -0.00006 -0.00008 0.00018 0.00020 0.00018 0.00004 0.00006 0.00004 0.00030 0.00022 0.00024 0.00028 0.00021 0.00023 0.00030 0.00022 0.00024 -0.00009 -0.00016 -0.00005 -0.00002 -0.00009 0.00001 0.00016 -0.00008 0.00004 0.00046 0.00001 -0.00004 -0.00008 -0.00003 0.00008 0.00005 -0.00009 -0.00014 -0.00011 0.00001 -0.00008 -0.00010 -0.00002 -0.00010 -0.00015 0.00032 -0.00006 -0.00015 0.00055 -0.00004 -0.00049 0.00006 0.00000 -0.00009 -0.00010 0.00020 0.00016 -0.00013 -0.00020 0.00010 0.00000 0.00014 -0.00012 -0.00004 0.00005 -0.00003 -0.00032 -0.00001 0.00007 0.00009 0.00016 0.00003 0.00015 -0.00007 -0.00008 -0.00001 -0.00007 0.00012 -0.00020 0.00008 0.00007 -0.00002 -0.00005 0.00016 0.00003 -0.00108 -0.00080 -0.00112 0.00090 0.00068 0.00182 0.00191 0.00161 0.00151 0.00160 0.00130 0.00158 0.00167 0.00138 -0.00110 -0.00106 -0.00109 -0.00046 -0.00042 -0.00045 -0.00049 -0.00045 -0.00048 -0.00059 -0.00071 -0.00064 -0.00050 -0.00062 -0.00055 -0.00059 -0.00070 -0.00063 0.00036 0.00047 0.00032 0.00015 0.00026 0.00012 0.00024 -0.00005 0.00008 0.00023 0.00005 -0.00002 -0.00011 -0.00007 0.00014 -0.00002 -0.00007 -0.00010 -0.00009 0.00004 -0.00007 -0.00008 -0.00001 -0.00007 -0.00012 0.00038 -0.00005 -0.00011 0.00080 -0.00003 -0.00058 -0.00003 -0.00003 -0.00012 -0.00014 0.00025 0.00018 -0.00021 -0.00020 0.00015 0.00001 0.00008 -0.00016 0.00000 0.00007 0.00000 -0.00036 -0.00008 0.00004 0.00009 0.00024 0.00009 0.00020 -0.00019 -0.00001 0.00002 -0.00003 -0.00003 -0.00012 0.00006 0.00009 -0.00013 0.00000 0.00016 -0.00034 -0.00068 -0.00041 -0.00079 0.00138 0.00123 0.00172 0.00190 0.00150 0.00131 0.00149 0.00109 0.00152 0.00170 0.00130 -0.00118 -0.00113 -0.00117 -0.00028 -0.00022 -0.00027 -0.00044 -0.00039 -0.00044 -0.00030 -0.00049 -0.00040 -0.00022 -0.00042 -0.00032 -0.00029 -0.00048 -0.00039 0.00027 0.00031 0.00027 0.00013 0.00017 0.00013 3.47879 3.52185 3.52997 2.92557 2.59225 2.34875 2.93585 2.91043 2.78528 2.91731 2.09128 2.08443 2.08188 2.08263 2.08431 2.08690 2.08733 2.08679 2.32707 2.95004 2.03132 2.09453 1.87827 1.77034 1.90482 1.97970 1.97592 1.94100 1.97712 1.87211 1.89556 1.92385 1.90826 1.88441 1.92274 1.92028 1.91714 1.89479 1.90133 1.90725 1.95882 1.93899 1.91393 1.89135 1.87768 1.88039 2.23012 1.89597 2.15710 1.90659 1.90398 1.92712 1.90870 1.91283 1.90450 3.19235 3.11546 3.16848 3.12194 1.16787 -3.03262 -0.98280 -0.03829 3.10147 3.05900 0.93210 -1.10045 1.11536 -1.01155 -3.04409 -1.11767 3.03861 1.00607 0.99834 3.08674 -1.09617 3.00717 -1.18762 0.91266 -1.02503 1.06337 -3.11954 -1.11449 1.00614 3.08284 0.98322 3.10385 -1.10264 3.05209 -1.11047 0.96623 -3.13311 -1.03207 1.05755 0.00674 2.10778 -2.08578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000030 0.003383 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 12 12 12 6 11 11 7 8 10 9 14 15 16 17 18 19 20 21 13 12 22 1.8408 1.8637 1.8679 1.548 1.3717 1.2429 1.5536 1.5402 1.4738 1.5438 1.1067 1.1031 1.1017 1.1021 1.103 1.1044 1.1046 1.1043 1.2315 1.5609 1.075 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 4 4 4 7 7 8 6 6 6 9 9 14 6 6 6 16 16 17 7 7 7 19 19 20 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 7 8 10 8 10 10 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 12 12 2 3 11 3 11 11 120.0144 107.5711 101.4351 109.1716 113.4305 113.2138 111.2178 113.2885 107.25 108.5974 110.2404 109.347 107.9604 110.1641 110.0195 109.8529 108.5635 108.9345 109.2771 112.253 111.1007 109.6577 108.361 107.5694 107.7328 127.7651 108.6415 123.5934 109.2385 109.0915 110.4178 109.3672 109.5933 109.1144 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 6 10 6 10 13 10 13 22 13 1 1 1 -1 -1 -2 182.9156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5028 181.5312 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 11 11 11 6 6 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 10 6 6 6 14 14 14 15 15 15 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 6 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 8 10 5 12 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 3 1 2 66.9531 -173.7328 -56.265 -2.2725 177.6306 175.1693 53.2963 -63.1369 63.8305 -58.0425 -174.4757 -64.1251 174.0019 57.5687 57.2683 176.9216 -62.7386 172.3141 -68.0327 52.3071 -58.7043 60.9489 -178.7113 -63.8385 57.6754 176.6563 56.3472 177.8611 -63.1579 174.8884 -63.5976 55.3833 -179.5292 -59.1512 60.5781 0.3788 120.7569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902860 0.000000 2.903106 2.927890 0.000000 3.932982 2.986717 2.984504 0.000000 2.890820 3.640686 3.640642 2.297456 0.000000 5.067682 4.290746 4.287990 1.433054 2.700422 0.000000 5.301664 5.286559 4.518217 2.399051 2.771079 1.541315 0.000000 6.299840 4.978731 4.995825 2.373783 4.194884 1.529116 2.551416 0.000000 6.659013 6.689058 6.031655 3.795763 3.930695 2.590690 1.523467 3.175652 0.000000 5.301557 4.531272 5.253499 2.362486 2.755751 1.475449 2.493428 2.464000 3.035968 0.000000 2.696246 2.677258 2.676995 1.368435 1.225476 2.372198 2.847135 3.652166 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97484 1.01064 1.09633 0.89745 1.79605 1.80175 1.78971 0.22753 0.22690 0.22822 0.84240 0.91656 0.75946 0.77889 0.87662 0.61070 0.74387 1.22397 0.97475 1.01088 1.09513 0.90292 1.80278 1.79492 1.78988 0.22690 0.22757 0.22819 0.92857 0.82843 0.76188 0.91959 0.72661 0.62646 0.74386 1.22397 0.97476 1.01082 1.09472 0.90314 1.80280 1.78272 1.80212 0.22694 0.22897 0.22683 0.92843 0.66859 0.92169 0.92290 0.47248 0.88649 1.13231 0.85928 0.94558 0.90452 1.01786 1.25265 1.18408 0.15828 0.44662 0.32708 1.13254 0.85908 0.98022 0.85639 1.29497 1.00407 1.08295 0.38297 0.33994 0.23898 1.17441 0.81385 0.75516 0.48150 0.70388 0.89864 0.94641 -0.06245 0.02614 0.01148 1.17421 0.81422 0.72280 0.62910 0.90200 0.88803 0.90436 0.10595 0.14421 0.14969 1.17418 0.81424 0.72608 0.71753 0.93070 0.93658 0.87016 0.21335 0.22609 0.15320 1.17419 0.81434 0.72364 0.69172 0.86953 0.93730 0.92366 0.13242 0.23492 0.21629 1.17448 0.81385 0.75631 0.22821 0.82560 0.94095 0.81314 0.15666 -0.09619 0.11949 1.17448 0.81402 0.80196 0.11206 0.88581 0.77257 0.83167 -0.15950 0.13417 0.08511 1.17450 0.81366 0.68811 1.15613 0.90395 0.81048 0.81812 0.21307 0.19089 0.21180 1.17451 0.81399 0.74005 0.56696 0.78574 0.97445 0.81802 0.22332 0.16913 0.24676 0.51565 0.26954 0.51539 0.20312 0.50985 0.24376 0.51052 0.25400 0.51160 0.25603 0.51721 0.26704 0.51297 0.24449 0.51390 0.26267 0.50382 0.20849 -2.4192 -0.7576 0.9773 2.7170 -95.5357 -90.8993 -98.6233 0.3221 -0.6729 0.7694 -0.5162 4.1201 -3.6039 0.3221 -0.6729 0.7694 -159.0772 36.3208 -3.8682 -61.5386 8.2930 -4.6597 -52.6194 2.7724 -6.6153 3.5281 -3254.6229 -722.5278 -723.9687 -4.8309 -35.5241 -74.0799 -21.4766 -18.8950 7.1708 -641.4279 -638.4959 -257.0684 -11.8151 14.1754 12.0093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020373 0.000000 3.021075 3.044922 0.000000 4.015909 3.052695 3.060736 0.000000 2.971940 3.777751 3.764099 2.348362 0.000000 5.327598 4.444354 4.485408 1.548027 2.929575 0.000000 5.710706 5.525692 4.767928 2.502465 3.135943 1.553643 0.000000 6.399944 4.883163 5.019399 2.390375 4.365992 1.540171 2.586294 0.000000 7.187162 6.935652 6.281727 3.909362 4.442251 2.587200 1.543781 3.154167 0.000000 5.583507 4.729452 5.470118 2.463141 2.989670 1.473830 2.528061 2.487439 3.115062 0.000000 2.798133 2.803721 2.799120 1.371734 1.242917 2.530306 3.087812 3.701853 4.557785 2.983418 0.000000 1.840769 1.863709 1.867938 2.384711 2.475496 3.865484 4.475648 4.715409 5.995536 4.387927 1.560893 0.000000 6.123872 5.308684 6.468187 3.548859 3.600373 2.704239 3.619457 3.537091 3.933455 1.231492 3.825404 5.157599 0.000000 5.750421 5.572138 4.274812 2.636111 3.600694 2.158316 1.106694 2.784657 2.188646 3.444480 3.303762 4.428571 4.612710 0.000000 5.153959 5.516012 4.707313 2.739834 2.456694 2.173415 1.103088 3.517233 2.174484 2.755151 2.797019 4.233074 3.676302 1.787304 0.000000 6.372560 4.392662 5.109839 2.575601 4.652915 2.180776 3.530427 1.101731 4.181150 2.738605 3.858741 4.650418 3.591968 3.750161 4.331632 0.000000 7.375392 5.914099 6.081610 3.385238 5.101274 2.179174 2.902999 1.102057 2.892525 2.754063 4.617123 5.750783 3.602360 3.243548 3.898620 1.789249 0.000000 6.518753 5.064068 4.648648 2.621499 4.753756 2.177755 2.777359 1.103009 3.433522 3.436203 3.956440 4.769674 4.565816 2.521071 3.763784 1.794180 1.798269 0.000000 7.880775 7.274621 6.644677 4.267917 5.260120 2.903812 2.212289 2.890452 1.104384 3.567163 5.166457 6.512419 4.407107 2.538719 3.108733 3.936954 2.368706 3.049214 0.000000 7.425095 7.160585 6.905579 4.272250 4.520910 2.838535 2.197982 3.516697 1.104572 2.801780 4.812233 6.336623 3.304413 3.111449 2.552061 4.396343 3.116132 4.077314 1.791165 0.000000 7.603557 7.700503 6.701576 4.680721 4.915457 3.532649 2.179399 4.162074 1.104317 4.086835 5.160746 6.561068 4.851694 2.542831 2.477227 5.219044 3.929594 4.272372 1.781986 1.783997 0.000000 6.723620 5.968549 7.385776 4.551771 4.332312 3.779189 4.626172 4.539480 4.796456 2.306170 4.687906 5.942647 1.074954 5.651296 4.589278 4.495915 4.506488 5.595874 5.276033 4.012512 5.654465 0.000000 0.8501292 0.3206370 0.3114999 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5225 LenP2D= 16570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.32D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1839.59187846504 -1838.99282312911 0.599055335932 -1839.75163475358 -0.758811624476 -1839.84219619369 -0.090561440108 -1839.88948620938 -0.047290015685 -1839.91575576456 -0.026269555186 -1839.91723292583 -0.001477161263 -1839.91775536856 -0.000522442733 -1839.91778872338 -0.000033354819 -1839.91779039309 -0.000001669716 -1839.91798892942 -0.000198536323 -1839.91798795186 0.000000977561 -1839.91798932021 -0.000001368358 -1839.91798941198 -0.000000091763 -1839.91798945122 -0.000000039244 -1839.91798945410 -0.000000002878 -1839.91798945460 -0.000000000506 -1839.91798945464 -0.000000000040 -1839.91798945463 0.000000000015 -1839.91798945 19 1.834882961812e+03 -6.700010219053e+03 1.851823011890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51802459e-01 -2.98080089e-01 3.84511394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018768328 0.008872009 -0.025671728 0.008055376 0.022573639 0.031156412 0.007812631 -0.037926229 0.010491943 0.036570832 -0.006303540 0.017100949 0.001084309 0.013172090 -0.025427626 -0.038449647 0.006013979 -0.013889062 -0.009925103 -0.019766603 -0.008201650 0.002883103 -0.002731686 0.008933459 -0.006294880 0.000015990 0.003443273 0.009306055 -0.050037565 0.011596953 -0.003039929 -0.002070710 0.007146068 -0.009081365 0.003898967 -0.007554052 -0.014398633 0.052248152 -0.010032285 0.001083896 -0.005119679 0.007663649 0.006658898 0.009573581 0.000264349 0.001598781 0.004941183 0.001462046 -0.003498467 0.001293498 -0.003503168 0.001252027 -0.006191531 -0.001667124 -0.006736052 -0.001041214 0.004304854 -0.001644096 0.006210735 -0.001491273 -0.000629165 -0.004133407 -0.004396858 -0.001376902 0.006508340 -0.001729128 0.052248152 0.015394447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1839.94251308476 -1839.94254717337 -0.000034088616 -1839.94254239672 0.000004776654 -1839.94254789633 -0.000005499611 -1839.94254809473 -0.000000198403 -1839.94254811619 -0.000000021453 -1839.94254811961 -0.000000003425 -1839.94254812030 -0.000000000686 -1839.94254812035 -0.000000000055 -1839.94254812031 0.000000000037 -1839.94254812 10 1.833833266792e+03 -6.621128582760e+03 1.813200121296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729896 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74388 1.22395 0.97500 1.01087 1.09921 0.90322 1.79309 1.80111 1.79223 0.22805 0.22722 0.22814 0.80111 0.90516 0.78969 0.74542 0.88692 0.70064 0.74388 1.22395 0.97494 1.01120 1.09667 0.91013 1.80318 1.79612 1.78706 0.22718 0.22783 0.22887 0.93013 0.83935 0.72018 0.94709 0.79212 0.62552 0.74388 1.22396 0.97493 1.01121 1.09611 0.91075 1.80295 1.78132 1.80210 0.22724 0.22951 0.22723 0.92670 0.64507 0.91684 0.94653 0.50842 0.91959 1.13244 0.85918 0.95336 0.91493 0.98951 1.23255 1.18114 0.19683 0.44696 0.34736 1.13258 0.85906 0.98298 0.85978 1.29878 1.01133 1.05299 0.41044 0.34161 0.23406 1.17459 0.81378 0.75733 0.52145 0.64847 0.89116 0.94245 -0.01313 0.02394 0.00711 1.17428 0.81423 0.72501 0.64095 0.88589 0.88655 0.89364 0.07978 0.14390 0.15528 1.17422 0.81426 0.72691 0.71843 0.92984 0.93568 0.85615 0.20507 0.22710 0.13906 1.17423 0.81436 0.72222 0.70551 0.85378 0.93252 0.92435 0.12652 0.23558 0.22126 1.17451 0.81392 0.75842 0.25494 0.82009 0.93090 0.80310 0.16017 -0.10514 0.14254 1.17457 0.81412 0.80513 0.14454 0.85963 0.76347 0.83236 -0.10661 0.13599 0.06774 1.17486 0.81357 0.70435 1.10727 0.85804 0.75539 0.77071 0.19216 0.18461 0.19280 1.17455 0.81404 0.74524 0.57558 0.77114 0.96056 0.80984 0.22395 0.16480 0.24980 0.51120 0.26948 0.51056 0.22999 0.50728 0.24377 0.50788 0.26338 0.50836 0.25865 0.51201 0.26762 0.50880 0.25280 0.50941 0.26376 0.49782 0.21336 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 Cl Cl Cl O O C C C C C C C C H H H H H H H H H 0.145082 0.114610 0.105656 -0.254268 -0.183601 0.232857 -0.399507 -0.726715 -0.710322 0.246548 0.509072 -0.753778 -0.489488 0.219320 0.259450 0.248949 0.228748 0.232990 0.220363 0.238397 0.226827 0.288812 0.00000 -1.41332641e+00 -2.43779070e-01 3.53558697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5923 -0.6196 0.8987 3.7545 -95.3856 -90.6558 -99.5795 0.1138 -0.3696 1.1654 -0.1786 4.5512 -4.3726 0.1138 -0.3696 1.1654 -186.4433 42.6329 -15.6157 -72.6461 11.2207 -12.8679 -60.4950 3.7637 -11.0891 3.4822 -3582.9744 -759.8561 -745.6904 11.6498 -105.0486 -73.5365 -19.8692 -75.4941 16.6625 -698.1069 -702.4355 -270.1648 -10.0640 -7.0444 15.8129 0 -1839.9425481 4.507E-9 5.392E-5 -0.1327771,3.3836762,-3.2508992,0.0846257,-0.2747722,0.8664342 C01 [X(C8H9Cl3O2)] -1.4133264 -0.2437791 0.3535587 @ 0.000045693 0.000032492 -0.000037487 -0.000001666 -0.000006963 0.000004139 0.000016770 -0.000008399 0.000016304 0.000092004 0.000121428 0.000119585 0.000026022 0.000020064 0.000032346 -0.000052696 -0.000205267 -0.000088278 0.000030966 0.000023811 0.000024950 0.000021609 0.000008069 0.000025216 -0.000061789 -0.000036587 -0.000039308 -0.000014358 0.000154233 -0.000017769 -0.000135024 0.000018598 -0.000119884 0.000030791 -0.000003575 0.000089199 0.000026714 -0.000090670 0.000027698 -0.000030701 0.000007375 -0.000010476 -0.000032262 -0.000013900 0.000018536 -0.000016470 -0.000020735 -0.000022398 -0.000011193 -0.000005930 0.000003609 -0.000005269 0.000013101 -0.000022765 0.000046022 0.000004280 -0.000008088 0.000012518 -0.000005699 -0.000000651 0.000019595 0.000016252 0.000005095 -0.000007274 -0.000021979 0.000000429 234.44339999999988 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000057405 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.44339999999988 0 1 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9358.inp" -scrdir="/scratch/" chk=000057405-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 000057405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000059 0.007966 0.002794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.214066e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.1526780515 172 384 172 62 62 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 22 22 22 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 0 234.44339999999988 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020373 0.000000 3.021075 3.044922 0.000000 4.015908 3.052694 3.060736 0.000000 2.971939 3.777751 3.764098 2.348362 0.000000 5.327598 4.444355 4.485408 1.548027 2.929576 0.000000 5.710705 5.525692 4.767928 2.502465 3.135943 1.553642 0.000000 6.399943 4.883163 5.019399 2.390376 4.365992 1.540171 2.586294 0.000000 7.187162 6.935652 6.281727 3.909362 4.442251 2.587199 1.543781 3.154167 0.000000 5.583507 4.729452 5.470118 2.463141 2.989671 1.473831 2.528062 2.487439 3.115062 0.000000 2.798133 2.803720 2.799119 1.371734 1.242917 2.530306 3.087812 3.701853 4.557785 2.983419 0.000000 1.840768 1.863709 1.867938 2.384711 2.475496 3.865485 4.475648 4.715410 5.995537 4.387927 1.560893 0.000000 6.123872 5.308683 6.468187 3.548859 3.600374 2.704239 3.619458 3.537092 3.933455 1.231491 3.825405 5.157600 0.000000 5.750421 5.572138 4.274812 2.636112 3.600694 2.158316 1.106694 2.784657 2.188646 3.444481 3.303762 4.428571 4.612711 0.000000 5.153959 5.516012 4.707314 2.739834 2.456693 2.173415 1.103089 3.517233 2.174484 2.755151 2.797019 4.233074 3.676302 1.787305 0.000000 6.372560 4.392662 5.109839 2.575601 4.652916 2.180776 3.530427 1.101730 4.181149 2.738605 3.858741 4.650419 3.591968 3.750161 4.331631 0.000000 7.375391 5.914098 6.081609 3.385238 5.101274 2.179174 2.902999 1.102057 2.892525 2.754063 4.617122 5.750783 3.602360 3.243548 3.898620 1.789249 0.000000 6.518753 5.064068 4.648648 2.621500 4.753757 2.177755 2.777359 1.103009 3.433522 3.436204 3.956440 4.769675 4.565817 2.521071 3.763785 1.794180 1.798269 0.000000 7.880775 7.274621 6.644677 4.267917 5.260120 2.903811 2.212289 2.890452 1.104384 3.567163 5.166457 6.512419 4.407107 2.538719 3.108732 3.936953 2.368706 3.049214 0.000000 7.425094 7.160584 6.905579 4.272250 4.520910 2.838534 2.197982 3.516697 1.104571 2.801780 4.812233 6.336623 3.304413 3.111449 2.552061 4.396343 3.116132 4.077314 1.791165 0.000000 7.603557 7.700503 6.701576 4.680721 4.915457 3.532649 2.179400 4.162074 1.104317 4.086836 5.160746 6.561068 4.851694 2.542832 2.477227 5.219044 3.929595 4.272372 1.781985 1.783997 0.000000 6.723620 5.968549 7.385776 4.551771 4.332312 3.779188 4.626172 4.539480 4.796456 2.306169 4.687907 5.942648 1.074953 5.651296 4.589278 4.495915 4.506488 5.595874 5.276032 4.012512 5.654465 0.000000 C8H9Cl3O2 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 0 234.44339999999988 AuxInfo=1/0/N:13,9,8,10,7,11,6,12,1,2,3,5,4/E:(9,10,11)/CRV:1.2,4.2,6.3,12.1/rA:22ClClClOO1CCCCC2C3CC2HHHHHHHHH/rB:;;;;s4;s6;s6;s7;s6;s4s5;s1s2s3s11;s10;s7;s7;s8;s8;s8;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8501292 0.3206370 0.3114999 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= 5886 NPrTT= 28263 LenC2= 5225 LenP2D= 16570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.32D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1839.62500709291 -1838.93606444707 0.688942645836 -1839.62237027313 -0.686305826060 -1839.90721686599 -0.284846592851 -1839.92171207394 -0.014495207954 -1839.94000977647 -0.018297702532 -1839.94161826861 -0.001608492144 -1839.94205823652 -0.000439967902 -1839.94232406479 -0.000265828269 -1839.94235543654 -0.000031371758 -1839.94236567656 -0.000010240016 -1839.94251282757 -0.000147151006 -1839.94251292029 -0.000000092728 -1839.94251272281 0.000000197485 -1839.94251315934 -0.000000436529 -1839.94251323181 -0.000000072474 -1839.94251323493 -0.000000003113 -1839.94251323512 -0.000000000198 -1839.94251323519 -0.000000000063 -1839.94251323522 -0.000000000037 -1839.94251324 20 1.833833448756e+03 -6.621129075897e+03 1.813200435855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.88D-15 1.45D-09 XBig12= 2.03D+02 4.44D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.88D-15 1.45D-09 XBig12= 9.54D+01 1.82D+00. 66 vectors produced by pass 2 Test12= 9.88D-15 1.45D-09 XBig12= 9.54D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 9.88D-15 1.45D-09 XBig12= 7.78D-04 3.04D-03. 49 vectors produced by pass 4 Test12= 9.88D-15 1.45D-09 XBig12= 2.41D-07 4.59D-05. 8 vectors produced by pass 5 Test12= 9.88D-15 1.45D-09 XBig12= 2.50D-11 8.89D-07. 3 vectors produced by pass 6 Test12= 9.88D-15 1.45D-09 XBig12= 5.74D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.349 -3.758 125.197 -4.101 -3.989 106.988 169.979 -14.667 249.565 -8.894 -23.823 211.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.700S 2017-05-23T19:31:20.000+02:00 -100.72988 -100.72965 -100.72959 -18.83346 -18.79516 -10.09035 -10.06921 -10.01817 -9.93122 -9.92628 -9.91796 -9.91042 -9.90000 -9.20845 -9.20833 -9.20815 -7.03532 -7.03526 -7.03500 -7.02022 -7.01994 -7.01991 -7.01980 -7.01949 -7.01946 -1.04022 -0.96659 -0.86365 -0.77812 -0.77007 -0.76815 -0.69577 -0.68136 -0.64908 -0.60550 -0.56473 -0.54799 -0.48711 -0.47762 -0.45573 -0.44473 -0.44142 -0.41919 -0.41433 -0.39385 -0.38638 -0.37200 -0.35875 -0.35457 -0.33113 -0.32665 -0.31531 -0.31137 -0.30915 -0.30209 -0.28769 -0.28561 -0.28082 -0.27077 -0.26527 -0.26176 -0.24605 -0.10572 -0.09738 -0.05794 -0.03414 -0.01035 -0.00465 0.06089 0.07114 0.08148 0.09156 0.10840 0.11646 0.12326 0.13343 0.13640 0.15192 0.16735 0.16905 0.17910 0.18821 0.19442 0.20734 0.20851 0.22928 0.24474 0.26718 0.27834 0.28333 0.29412 0.29735 0.31257 0.32336 0.33018 0.36628 0.36711 0.37493 0.38038 0.40410 0.40866 0.42467 0.45374 0.46779 0.48960 0.51797 0.52642 0.54966 0.55345 0.56928 0.58645 0.58779 0.60104 0.62587 0.65960 0.67890 0.68606 0.71093 0.71837 0.73350 0.75710 0.78264 0.82510 0.83359 0.84978 0.86778 0.87925 0.90835 0.92012 0.94811 0.97221 0.97412 1.00475 1.02739 1.04244 1.06753 1.08317 1.10191 1.11635 1.18684 1.20059 1.22544 1.28000 1.31180 1.34200 1.66587 1.74925 5.84415 5.84558 5.86522 5.87117 5.88063 5.88724 5.89031 5.89423 5.89610 8.55612 8.67342 8.72010 22.31895 22.37272 22.49034 22.54424 22.58908 22.62614 22.64646 22.74618 41.51095 41.52154 217.42720 217.55039 217.60493 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 Cl Cl Cl O O C C C C C C C C H H H H H H H H H 0.145070 0.114638 0.105634 -0.254307 -0.183596 0.232939 -0.399549 -0.726651 -0.710303 0.246447 0.509117 -0.753810 -0.489400 0.219326 0.259452 0.248927 0.228726 0.232972 0.220351 0.238392 0.226823 0.288800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O C C C C C C C C 0.145070 0.114638 0.105634 -0.254307 -0.183596 0.232939 0.079229 -0.016026 -0.024737 0.246447 0.509117 -0.753810 -0.200600 0.00000 -1.39917435e+00 -2.38726808e-01 4.09380608e-01 1.24348739e+02 -3.75790690e+00 1.25197144e+02 -4.10146523e+00 -3.98864900e+00 1.06988157e+02 -9.0396 -6.5327 -0.0029 -0.0021 -0.0008 9.2241 18.2522 39.0428 78.1436 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 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