Gaussian 09 GINC-KIMIK2073 CBGUSER 000215057 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.01611279999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15600.inp" -scrdir="/scratch/" chk=000215057.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215057 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 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 12 13 12 12 13 13 9 23 11 26 10 12 13 11 20 21 14 22 15 16 17 24 18 25 19 27 19 28 29 1.7811 1.7911 1.3433 1.3487 1.347 1.3432 1.4143 1.0098 1.4372 0.9787 1.5271 1.5654 1.5751 1.5476 1.1146 1.1153 1.5151 1.1162 1.4033 1.3995 1.3958 1.0951 1.3987 1.0938 1.4 1.0892 1.3977 1.0896 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 11 7 7 7 10 10 12 9 9 9 11 11 20 8 8 8 10 10 14 1 1 1 3 3 4 2 2 2 5 5 6 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 26 10 12 13 12 13 13 11 20 21 20 21 21 10 14 22 14 22 22 3 4 9 4 9 9 5 6 9 6 9 9 15 16 16 17 24 24 18 25 25 19 27 27 19 28 28 18 29 29 111.9556 110.6509 113.9023 101.0686 106.6508 113.8877 110.2764 110.5343 114.0386 111.1619 110.9935 108.7132 108.5849 102.7094 107.5361 106.511 108.9731 111.3263 111.8955 110.384 111.0192 109.4851 110.8177 102.2548 110.1709 112.8152 109.5456 109.7543 108.4247 102.5192 113.2574 113.2036 119.2064 120.9208 119.8728 120.1069 120.3426 119.5502 119.8805 119.4683 120.6501 119.9746 120.0299 119.9955 120.2082 119.7441 120.0476 119.957 119.9461 120.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 23 23 23 26 26 26 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 20 20 20 21 21 21 8 8 10 10 22 22 11 11 16 16 11 11 15 15 14 14 24 24 14 14 25 25 15 15 27 27 16 16 28 28 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 12 13 10 14 22 11 20 21 11 20 21 11 20 21 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 14 22 8 14 22 8 14 22 15 16 15 16 15 16 17 24 17 24 18 25 18 25 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 -39.8823 -162.4316 82.0013 86.4182 -154.1442 -35.0615 -32.2886 91.035 -155.3096 82.9221 -153.7543 -40.0989 -152.1468 -28.8231 84.8323 -150.3999 -27.1372 86.4321 87.0406 -149.6966 -36.1274 -37.7528 85.5099 -160.9209 -50.8681 -172.671 71.1649 73.2806 -48.5224 -164.6865 -159.8948 78.3023 -37.8618 -133.0014 110.6822 -13.3661 102.3571 -13.9592 -138.0076 -8.6794 -124.9958 110.9559 170.0095 -9.9175 -73.0482 107.0249 51.8514 -128.0755 -179.9115 -0.0911 0.0162 179.8366 179.8518 0.224 -0.0747 -179.7025 0.0218 179.9354 -179.8 0.1136 0.0954 -179.8825 179.7188 -0.2592 -0.0013 179.9459 -179.9149 0.0323 -0.0574 179.9954 179.9205 -0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8863 LenP2D= 28184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00322 0.00471 0.00543 0.00790 0.00999 0.01180 0.01475 0.02061 0.02099 0.02100 0.02102 0.02109 0.02113 0.02119 0.02122 0.03529 0.04591 0.04790 0.05521 0.05913 0.06758 0.07353 0.07714 0.08534 0.08591 0.08885 0.09136 0.10096 0.12908 0.15350 0.15894 0.15996 0.15998 0.16003 0.16017 0.16446 0.17200 0.18644 0.19332 0.21159 0.21875 0.22006 0.22846 0.23540 0.24143 0.24831 0.25257 0.25395 0.25591 0.26103 0.26363 0.27705 0.28442 0.28974 0.30063 0.31816 0.31937 0.32123 0.32355 0.34207 0.34361 0.34852 0.34902 0.34926 0.37068 0.40635 0.41730 0.41779 0.43353 0.45524 0.45745 0.45911 0.46043 0.47147 0.49691 0.52050 0.53776 0.54952 0.56323 0.57504 RFO step: Lambda=-9.38738427D-07. 1 2 3 0.00225800 0.00000621 0.00000000 0.00000557 0.00000013 0.00000013 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.51124 3.57402 2.64081 2.69561 2.66338 2.64587 2.75031 1.87873 2.77135 1.86878 2.94127 2.96544 2.98833 2.95915 2.08876 2.08609 2.88626 2.09575 2.67702 2.67427 2.67045 2.07565 2.67044 2.06699 2.67275 2.07091 2.67272 2.07093 2.07067 1.90102 1.90595 1.96140 1.78162 1.91236 1.98819 1.88830 1.93021 2.02856 1.85030 1.93560 1.89238 1.88409 1.86601 1.93685 1.87187 1.93566 1.91235 1.90167 1.90502 1.89434 1.86803 1.98021 1.84007 1.96799 1.90541 1.86587 1.86771 1.91311 1.86740 1.95448 1.98922 2.09088 2.10864 2.08314 2.10329 2.09421 2.08549 2.09710 2.07416 2.11154 2.09420 2.09326 2.09568 2.10099 2.08945 2.09273 2.08760 2.09651 2.09903 -1.11140 3.03477 0.98843 1.36042 -2.83454 -0.75590 -0.82822 1.27542 -2.98846 1.18725 -2.99230 -0.97300 -2.94191 -0.83827 1.18103 -3.10403 -0.94144 1.09755 1.06054 -3.06006 -1.02107 -1.07056 1.09203 3.13102 -0.85373 -2.92150 1.23880 1.29009 -0.77769 -2.90057 -2.80443 1.41098 -0.71190 -1.70686 2.51246 0.42932 2.49540 0.43153 -1.65161 0.47980 -1.58407 2.61598 2.70336 -0.47333 -1.47599 1.63050 0.60510 -2.57160 3.09949 -0.06372 -0.00752 3.11245 -3.09926 0.07175 0.00738 -3.10479 0.00008 3.13182 -3.12000 0.01175 0.00016 -3.13626 3.11169 -0.02473 0.00749 3.13908 -3.12424 0.00735 -0.00763 -3.13920 3.12878 -0.00280 -0.00009 -0.00003 -0.00016 -0.00018 -0.00025 -0.00018 0.00002 0.00006 -0.00008 -0.00001 -0.00019 -0.00012 0.00010 -0.00009 0.00004 0.00004 -0.00001 -0.00002 0.00002 -0.00007 -0.00011 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00011 -0.00004 0.00014 0.00013 0.00000 -0.00011 -0.00013 0.00001 0.00004 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00005 -0.00020 -0.00008 0.00000 0.00011 -0.00011 0.00000 0.00009 -0.00008 0.00007 0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00001 0.00000 0.00000 0.00002 0.00004 0.00004 0.00006 0.00000 0.00000 0.00002 -0.00006 -0.00007 -0.00005 -0.00006 -0.00005 -0.00007 0.00003 0.00005 0.00002 0.00003 0.00005 0.00002 -0.00003 0.00000 0.00004 -0.00009 -0.00006 -0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00020 0.00056 0.00019 0.00005 -0.00014 0.00005 0.00003 0.00003 0.00032 0.00002 0.00016 -0.00003 -0.00042 0.00005 -0.00002 -0.00006 -0.00015 -0.00007 -0.00001 0.00002 0.00005 0.00000 -0.00004 0.00002 -0.00006 0.00000 0.00004 0.00000 0.00000 0.00006 -0.00007 -0.00025 0.00034 0.00023 -0.00049 0.00020 0.00000 -0.00051 0.00016 -0.00006 0.00018 0.00006 0.00024 -0.00040 0.00031 0.00002 0.00007 -0.00003 0.00004 -0.00004 0.00001 0.00005 0.00009 0.00008 -0.00019 0.00006 -0.00034 0.00001 0.00005 0.00009 0.00011 -0.00021 0.00016 0.00005 -0.00002 -0.00007 0.00010 -0.00004 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00006 -0.00299 -0.00248 -0.00274 0.00285 0.00289 0.00314 0.00041 0.00043 0.00078 0.00034 0.00037 0.00072 0.00015 0.00017 0.00052 -0.00098 -0.00093 -0.00089 -0.00063 -0.00058 -0.00055 -0.00054 -0.00049 -0.00046 0.00034 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0.00019 0.00009 3.51060 3.57488 2.64087 2.69532 2.66271 2.64560 2.75040 1.87890 2.77161 1.86876 2.94118 2.96536 2.98819 2.95901 2.08882 2.08612 2.88613 2.09558 2.67710 2.67416 2.67033 2.07563 2.67037 2.06699 2.67268 2.07089 2.67269 2.07090 2.07067 1.90082 1.90606 1.96012 1.78154 1.91336 1.98846 1.88845 1.93017 2.02767 1.85003 1.93581 1.89265 1.88425 1.86664 1.93624 1.87233 1.93583 1.91251 1.90151 1.90503 1.89465 1.86816 1.98004 1.83965 1.96798 1.90555 1.86547 1.86739 1.91314 1.86733 1.95469 1.98969 2.09053 2.10886 2.08326 2.10322 2.09373 2.08604 2.09701 2.07429 2.11150 2.09415 2.09333 2.09566 2.10098 2.08958 2.09261 2.08770 2.09654 2.09891 -1.12007 3.02648 0.97980 1.36522 -2.82962 -0.75059 -0.82862 1.27460 -2.98857 1.18605 -2.99391 -0.97390 -2.94286 -0.83963 1.18038 -3.10628 -0.94340 1.09516 1.05974 -3.06057 -1.02201 -1.07172 1.09116 3.12972 -0.85367 -2.92111 1.23878 1.28929 -0.77815 -2.90145 -2.80480 1.41094 -0.71235 -1.70778 2.51126 0.42810 2.49520 0.43106 -1.65210 0.47864 -1.58551 2.61452 2.70330 -0.47355 -1.47643 1.62991 0.60456 -2.57229 3.09955 -0.06331 -0.00730 3.11303 -3.09932 0.07177 0.00716 -3.10494 0.00003 3.13165 -3.12039 0.01123 0.00022 -3.13627 3.11168 -0.02482 0.00737 3.13906 -3.12423 0.00746 -0.00752 -3.13919 3.12897 -0.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000060 0.007692 0.002257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314491e-06 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 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 12 13 12 12 13 13 9 23 11 26 10 12 13 11 20 21 14 22 15 16 17 24 18 25 19 27 19 28 29 1.8581 1.8913 1.3975 1.4265 1.4094 1.4001 1.4554 0.9942 1.4665 0.9889 1.5565 1.5692 1.5814 1.5659 1.1053 1.1039 1.5273 1.109 1.4166 1.4152 1.4131 1.0984 1.4131 1.0938 1.4144 1.0959 1.4143 1.0959 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 9 11 7 7 7 10 10 12 9 9 9 11 11 20 8 8 8 10 10 14 1 1 1 3 3 4 2 2 2 5 5 6 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 26 10 12 13 12 13 13 11 20 21 20 21 21 10 14 22 14 22 22 3 4 9 4 9 9 5 6 9 6 9 9 15 16 16 17 24 24 18 25 25 19 27 27 19 28 28 18 29 29 108.9206 109.2027 112.3797 102.0795 109.5704 113.9149 108.1913 110.5928 116.2277 106.0146 110.9015 108.4254 107.9501 106.9144 110.9734 107.2504 110.9054 109.5698 108.9579 109.1495 108.5374 107.0303 113.4577 105.4281 112.7572 109.1718 106.9062 107.012 109.6134 106.9943 111.9832 113.974 119.7985 120.8164 119.3549 120.5096 119.9894 119.4896 120.1551 118.8405 120.9824 119.9888 119.9349 120.0739 120.378 119.7167 119.9046 119.6108 120.1209 120.2658 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 23 23 23 26 26 26 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 20 20 20 21 21 21 8 8 10 10 22 22 11 11 16 16 11 11 15 15 14 14 24 24 14 14 25 25 15 15 27 27 16 16 28 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 12 13 10 14 22 11 20 21 11 20 21 11 20 21 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 14 22 8 14 22 8 14 22 15 16 15 16 15 16 17 24 17 24 18 25 18 25 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 -63.6783 173.8798 56.6331 77.9462 -162.4073 -43.3098 -47.4532 73.0759 -171.2264 68.0246 -171.4463 -55.7486 -168.5588 -48.0296 67.6681 -177.8477 -53.9403 62.8852 60.7643 -175.3284 -58.5029 -61.3386 62.5688 179.3943 -48.9149 -167.3899 70.9779 73.9165 -44.5585 -166.1907 -160.6818 80.8431 -40.789 -97.7957 143.9536 24.5982 142.9758 24.7251 -94.6303 27.4904 -90.7603 149.8844 154.891 -27.1201 -84.5679 93.421 34.6695 -147.3415 177.5878 -3.651 -0.4306 178.3305 -177.5747 4.1111 0.4231 -177.8911 0.0044 179.4403 -178.7629 0.673 0.0091 -179.6942 178.2866 -1.4167 0.4293 179.8561 -179.0058 0.4209 -0.437 -179.8629 179.2657 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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|-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 0 311.01611279999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726002 0.000000 2.587097 4.531438 0.000000 2.567796 5.160293 2.095862 0.000000 2.809861 2.576165 4.044876 4.223867 0.000000 2.871566 2.576563 2.930442 4.144793 2.098339 0.000000 3.849244 2.881216 2.385845 2.970918 3.606172 2.928788 0.000000 5.049523 5.543961 5.053322 3.366129 5.132985 6.015686 4.137651 0.000000 2.757637 2.733518 2.388611 2.430412 2.443476 2.439734 1.414260 3.633787 0.000000 3.523598 3.266498 3.686051 2.831591 2.860866 3.731397 2.466268 2.408508 1.527141 0.000000 4.659509 4.317584 4.233306 3.063378 4.396583 4.990391 2.834730 1.437217 2.579262 1.547574 0.000000 1.781054 4.117382 1.343345 1.348681 3.162185 2.802875 2.302355 4.042933 1.565445 2.592093 3.367505 0.000000 2.937956 1.791101 3.183813 3.763134 1.346964 1.343249 2.399481 4.927441 1.575062 2.545607 3.896312 2.580929 0.000000 5.969137 4.395042 5.429802 4.537194 5.117621 5.765922 3.522992 2.366184 3.567850 2.529027 1.515101 4.682308 4.578377 0.000000 6.443330 3.910661 5.530114 5.153019 5.325279 5.613825 3.279839 3.677864 3.756247 3.190785 2.517852 5.042803 4.538412 1.403269 0.000000 6.973977 5.466591 6.709001 5.568742 6.030448 6.971468 4.903545 2.657951 4.790911 3.515203 2.536380 5.847873 5.711968 1.399492 2.425706 0.000000 7.766174 4.671483 6.865379 6.546897 6.375668 6.714579 4.549581 4.782019 5.065741 4.458818 3.805503 6.413542 5.643823 2.425369 1.395797 2.800481 0.000000 8.212989 6.033163 7.846152 6.879810 6.976091 7.884714 5.828769 4.052032 5.874135 4.697066 3.818065 7.064635 6.624263 2.421846 2.795252 1.398701 2.422290 0.000000 8.562252 5.691538 7.915509 7.299041 7.129136 7.774439 5.685871 4.931734 5.990077 5.082916 4.314116 7.307542 6.596781 2.799145 2.420896 2.424252 1.399970 1.397655 0.000000 4.221909 2.787780 4.554308 3.927228 2.727087 3.919638 3.010546 3.013121 2.191662 1.114577 2.178088 3.516971 2.588381 2.499464 2.999387 3.306646 4.049686 4.282616 4.591638 0.000000 3.168743 4.040797 4.013014 2.778118 2.875932 4.110238 3.384003 2.364025 2.190117 1.115349 2.176976 2.722089 3.017223 3.292932 4.186815 3.986441 5.403976 5.251803 5.851803 1.741632 0.000000 4.677020 4.634245 3.677793 2.660017 4.856733 5.000845 2.453412 2.086797 2.625660 2.220208 1.116225 3.109784 4.123027 2.172465 2.777190 3.311480 4.112037 4.489965 4.811090 3.033370 2.890104 0.000000 4.702875 2.648900 3.392267 3.760893 3.963403 3.527670 1.009783 4.131948 2.021804 2.574973 2.708193 3.218508 2.791512 2.942137 2.400857 4.324397 3.590937 5.080765 4.789313 2.825149 3.650097 2.477321 0.000000 5.975450 3.363501 4.770912 4.768764 4.973190 4.880809 2.439360 4.087166 3.229228 3.136402 2.722073 4.490510 3.973375 2.172789 1.095099 3.420665 2.157591 3.890330 3.410836 3.104975 4.233108 2.669934 1.478344 0.000000 6.944461 6.103350 6.950566 5.525346 6.236823 7.358221 5.433754 2.259366 5.106608 3.691349 2.738241 5.969976 6.092709 2.158918 3.414083 1.093759 3.894198 2.170825 3.419122 3.609664 3.860093 3.582104 5.015972 4.320692 0.000000 4.748641 6.025332 4.738589 2.832684 5.368958 6.100474 4.286853 0.978703 3.763413 2.811397 2.003895 3.776324 5.159254 3.200064 4.410020 3.594475 5.591801 4.975707 5.825334 3.641276 2.590602 2.229946 4.483043 4.657074 3.153855 0.000000 8.313083 4.789174 7.225502 7.191462 6.823978 6.926100 4.862369 5.766619 5.564384 5.201183 4.674738 6.933940 5.983471 3.412793 2.157819 3.889654 1.089174 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0.12970 0.25908 1.17437 0.81398 0.73722 0.62301 0.89220 0.94133 0.73725 0.07664 0.18564 0.01220 1.17463 0.81376 0.78116 0.54615 0.84065 0.79162 0.77589 0.10004 0.12509 0.11490 1.17469 0.81364 0.78093 0.58979 0.78386 0.77349 0.83655 0.10617 0.10851 0.10923 1.17436 0.81388 0.75723 0.37856 0.88501 0.81055 0.90899 -0.08881 0.09353 -0.17960 1.17433 0.81400 0.75104 0.51349 0.89815 0.82350 0.91577 0.14018 0.23025 0.06845 1.17436 0.81401 0.75233 0.55503 0.88234 0.79200 0.95340 0.04924 0.19243 0.22901 1.17438 0.81411 0.75469 0.52377 0.89116 0.79901 0.93415 0.03047 0.19217 0.16727 1.17439 0.81410 0.75644 0.51436 0.90722 0.79798 0.91368 0.12898 0.22153 -0.01109 1.17439 0.81415 0.75581 0.52415 0.90580 0.79888 0.91655 0.13522 0.18091 0.02795 0.50312 0.22436 0.49978 0.21138 0.50978 0.23514 0.47116 0.20018 0.53284 0.30410 0.50988 0.19571 0.48832 0.15066 0.51847 0.24693 0.51841 0.24678 0.51840 0.24510 -3.0944 0.6827 -0.1577 3.1727 -126.3865 -127.9603 -117.2048 0.4986 -6.9767 -0.1070 -2.5359 -4.1098 6.6457 0.4986 -6.9767 -0.1070 -171.8183 -39.1838 6.3968 -47.3051 17.1744 11.0938 -49.4477 -21.9428 -2.6535 0.5774 -4965.1752 -790.4099 -1457.8735 53.9135 91.2989 189.2197 -168.5113 130.8423 -146.9830 -1012.7013 -1093.2368 -381.3794 -76.5375 67.9754 68.4983 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 0 311.01611279999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150403 0.000000 2.656372 4.584577 0.000000 2.653243 5.255822 2.246835 0.000000 3.116270 2.667156 3.885465 4.461632 0.000000 3.528995 2.662113 2.651658 4.234707 2.258384 0.000000 4.075429 3.025467 2.712246 2.753009 3.718616 3.054740 0.000000 3.901023 5.815935 4.821301 2.838104 4.953442 5.851619 4.067236 0.000000 2.869897 2.843505 2.472246 2.442854 2.481068 2.502067 1.455400 3.473387 0.000000 3.347162 3.346971 3.853812 2.993048 2.806032 3.800872 2.503137 2.499358 1.556453 0.000000 4.165730 4.624391 4.529169 2.926774 4.358368 5.132527 3.013710 1.466535 2.651206 1.565916 0.000000 1.858066 4.234846 1.397455 1.426456 3.214843 2.872413 2.352999 3.515622 1.569245 2.620176 3.293027 0.000000 3.299242 1.891291 3.033485 3.837149 1.409399 1.400133 2.482080 4.823804 1.581356 2.541659 3.985776 2.590145 0.000000 5.515632 5.102073 5.980766 4.446366 5.176021 6.220783 4.098690 2.410806 3.862241 2.527269 1.527344 4.760268 4.935651 0.000000 6.541599 5.000800 6.562755 5.267754 5.766321 6.574603 4.230874 3.701305 4.383785 3.307486 2.547560 5.513287 5.317602 1.416620 0.000000 6.029639 6.098794 6.985970 5.337784 5.785853 7.181147 5.381705 2.762197 4.900784 3.402774 2.559304 5.663212 5.852737 1.415164 2.444387 0.000000 7.805460 5.916906 7.950010 6.657767 6.799557 7.772300 5.571570 4.835055 5.700095 4.539637 3.851385 6.883891 6.474892 2.456911 1.413139 2.827845 0.000000 7.380035 6.868565 8.301493 6.711574 6.814489 8.290439 6.487219 4.157276 6.104851 4.607037 3.856127 7.002913 6.919576 2.451293 2.819540 1.413137 2.444906 0.000000 8.173620 6.790810 8.729072 7.283032 7.269387 8.555933 6.571931 5.021068 6.446739 5.077439 4.365901 7.534472 7.194283 2.839273 2.448544 2.453319 1.414356 1.414342 0.000000 4.260891 2.755737 4.610020 4.014647 2.845232 3.984674 2.818190 3.349985 2.143253 1.105324 2.183568 3.526830 2.607168 2.513730 2.923676 3.396652 3.991568 4.347379 4.596448 0.000000 2.899694 3.913762 4.176048 3.318381 2.567620 4.058332 3.448186 2.517272 2.206157 1.103910 2.176281 2.854070 2.848877 3.009884 4.035760 3.454469 5.129270 4.683111 5.399369 1.774926 0.000000 4.523141 4.711853 4.249050 2.661363 4.848580 5.141600 2.506121 2.131047 2.686967 2.193264 1.109026 3.242095 4.162045 2.161945 2.687945 3.400398 4.077439 4.576080 4.851248 2.748746 3.040607 0.000000 4.843995 2.484392 3.610519 3.687946 3.863054 3.335981 0.994180 4.544992 2.011203 2.715544 3.271684 3.247294 2.624418 4.022828 3.859524 5.347193 5.090187 6.291771 6.188979 2.625678 3.740038 2.818042 0.000000 6.537118 4.570859 6.119961 5.037778 5.716028 6.151432 3.588870 4.078259 4.077830 3.369450 2.751139 5.250692 5.015874 2.183750 1.098388 3.441598 2.175220 3.917718 3.440399 2.991731 4.305458 2.489285 3.111710 0.000000 5.578113 6.514524 6.884606 5.146239 5.741447 7.244495 5.687992 2.391910 4.999919 3.518250 2.749244 5.508711 5.969739 2.166203 3.429585 1.093803 3.921234 2.187402 3.449546 3.765556 3.271669 3.708886 5.818871 4.337275 0.000000 3.419475 6.001342 4.197480 2.069028 5.025689 5.625639 3.912969 0.988918 3.363787 2.823663 2.020572 2.990348 4.792401 3.261231 4.434578 3.746705 5.660606 5.137112 5.954674 3.831665 2.864921 2.307102 4.575855 4.623239 3.348741 0.000000 8.645765 6.206637 8.547103 7.396453 7.452838 8.256642 6.010608 5.808929 6.330655 5.330853 4.724378 7.589664 7.016892 3.447836 2.177957 3.923663 1.095880 3.439679 2.180546 4.686789 6.017068 4.779363 5.400254 2.500732 5.016916 6.577866 0.000000 7.955131 7.754969 9.123401 7.484740 7.476440 9.108801 7.468175 4.788822 6.970138 5.433249 4.732981 7.782354 7.734615 3.441912 3.915399 2.175611 3.438566 1.095887 2.178719 5.218944 5.331588 5.526002 7.313379 5.013520 2.519591 5.766386 4.346429 0.000000 9.228716 7.628898 9.804011 8.378210 8.199357 9.531671 7.595775 6.083176 7.494307 6.130579 5.461598 8.616817 8.164581 3.935021 3.442144 3.446523 2.180943 2.182483 1.095750 5.582566 6.420856 5.926567 7.152859 4.344998 4.357628 7.024536 2.513406 2.512980 0.000000 0.4662634 0.2015944 0.1675242 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= 219 219 219 219 220 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 51148 LenC2= 8753 LenP2D= 27596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1893.43768930640 -1889.89079436926 3.546894937135 -1893.43903487496 -3.548240505692 -1893.76410170138 -0.325066826424 -1893.78177306118 -0.017671359798 -1893.78898152774 -0.007208466566 -1893.78951127882 -0.000529751077 -1893.78971355438 -0.000202275564 -1893.78972029515 -0.000006740762 -1893.78972295719 -0.000002662047 -1893.78950879232 0.000214164870 -1893.78950945397 -0.000000661646 -1893.78950934581 0.000000108163 -1893.78950949848 -0.000000152671 -1893.78950950213 -0.000000003651 -1893.78950950245 -0.000000000321 -1893.78950950241 0.000000000035 -1893.78950950249 -0.000000000077 -1893.78950950 18 1.888333624069e+03 -8.339479356415e+03 2.626691261096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21742250e+00 2.68608811e-01 -6.20506644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029650166 0.014444710 -0.023289106 -0.018104286 0.011111309 0.029571191 0.032604801 -0.036721427 0.030830848 -0.036482565 -0.007795481 -0.053710633 -0.001901618 0.057330846 -0.026942283 0.041605576 -0.035575499 0.028917091 -0.024823001 -0.019019389 0.020824496 -0.010417610 0.004291971 -0.019452498 0.006266370 0.007728366 0.002935575 0.004559597 0.019449384 -0.005234040 0.000884704 -0.005918466 -0.003532579 -0.009235620 0.026112557 0.026860043 -0.022460286 -0.020016953 -0.017734946 0.007904858 -0.007917043 -0.000759461 0.001208864 0.000353823 0.000192397 -0.001155089 0.004701400 -0.011401045 0.000178742 -0.003162446 0.012017219 -0.006259047 0.004965355 -0.003816339 -0.008702876 0.002081158 0.006436174 0.003764361 -0.007308880 0.001634895 -0.000675263 -0.006541342 0.003730014 0.000825153 0.005404488 0.004406340 0.016164004 -0.001143943 -0.007484363 -0.005177015 -0.002746089 0.003778382 0.001047448 -0.001800449 0.000793500 0.005856769 -0.003893875 -0.004887766 -0.000432027 -0.001230099 0.004234892 -0.003157603 0.002059753 -0.001573498 -0.003537504 0.000756261 0.002655501 0.057330846 0.016939755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1893.83167298642 -1893.83174085867 -0.000067872253 -1893.83174046315 0.000000395525 -1893.83174155786 -0.000001094709 -1893.83174165289 -0.000000095036 -1893.83174167345 -0.000000020561 -1893.83174167407 -0.000000000620 -1893.83174167407 0.000000000005 -1893.83174167415 -0.000000000078 -1893.83174167 9 1.886871072844e+03 -8.224149682917e+03 2.569864540783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.06196 0.02469 -0.03885 0.00554 0.00226 0.00064 -0.00084 0.00224 0.00140 0.00087 0.00232 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74388 1.22395 0.97512 1.01022 1.10515 0.89207 1.80188 1.79179 1.79291 0.22705 0.22790 0.22804 0.91556 0.78631 0.79838 0.93157 0.71349 0.76162 0.74387 1.22396 0.97500 1.01061 1.09983 0.90073 1.80072 1.80236 1.78350 0.22730 0.22715 0.22909 0.89885 0.91997 0.67488 0.91263 0.95568 0.57647 1.13105 0.86119 1.03428 0.91059 1.18263 1.31734 1.40457 0.35381 0.42641 0.46766 1.13103 0.86124 1.02902 0.91687 1.30307 1.26232 1.34150 0.43604 0.41078 0.44607 1.13105 0.86122 1.03272 0.91218 1.41300 1.13647 1.35452 0.48859 0.32977 0.44251 1.13105 0.86120 1.03455 0.90832 1.09986 1.39702 1.40747 0.30443 0.47647 0.47235 1.13235 0.85939 0.94560 0.93368 1.31493 1.07471 1.04921 0.48322 0.35260 0.25907 1.13233 0.85948 0.94128 0.92593 1.20290 1.26672 0.97616 0.42338 0.47038 0.27046 1.17450 0.81392 0.74279 0.49395 0.90763 0.78670 0.80295 0.04336 0.00988 0.02565 1.17429 0.81406 0.72275 0.66276 0.82179 0.89957 0.94999 0.03951 0.14079 0.27263 1.17442 0.81397 0.73523 0.64905 0.88911 0.94157 0.71985 0.07883 0.18729 -0.01200 1.17489 0.81370 0.77830 0.59725 0.71868 0.74151 0.84545 0.08782 0.11371 0.09997 1.17495 0.81361 0.77582 0.65025 0.74238 0.75417 0.79169 0.09241 0.09572 0.10737 1.17439 0.81393 0.75478 0.41379 0.86518 0.82639 0.89372 -0.08643 0.02335 -0.12227 1.17438 0.81406 0.74898 0.54963 0.88797 0.83733 0.89123 0.16648 0.23914 0.12271 1.17438 0.81403 0.75234 0.56275 0.87749 0.81072 0.92467 0.07686 0.17227 0.21889 1.17442 0.81415 0.75576 0.52043 0.87637 0.82048 0.90584 0.04942 0.14487 0.16271 1.17442 0.81413 0.75559 0.52454 0.88470 0.82529 0.89193 0.09757 0.21099 0.04136 1.17442 0.81417 0.75553 0.53498 0.89466 0.81918 0.88766 0.16287 0.15077 0.04568 0.50760 0.22701 0.50171 0.21361 0.51198 0.25695 0.47434 0.16455 0.51660 0.26084 0.51153 0.21095 0.48256 0.15332 0.51601 0.25790 0.51582 0.25669 0.51570 0.25438 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 Cl Cl F F F F O O C C C C C C C C C C C H H H H H H H H H H 0.073116 0.037400 -0.089531 -0.137943 -0.102029 -0.092696 -0.404759 -0.469009 0.198672 -0.498142 -0.177317 0.028713 0.001639 0.443154 -0.431905 -0.384393 -0.224453 -0.220527 -0.239935 0.265391 0.284683 0.231066 0.361106 0.222565 0.277517 0.364118 0.226091 0.227490 0.229922 0.00000 -6.49627011e-01 2.35599674e-01 7.63901224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6512 0.5988 1.9416 2.6182 -129.9111 -126.5854 -118.3378 -1.3144 -5.2229 -4.3430 -4.9663 -1.6407 6.6069 -1.3144 -5.2229 -4.3430 -177.0636 -52.8150 65.1943 -49.5777 15.5935 31.9194 -37.0368 -23.7709 12.6685 4.4700 -5353.3377 -827.4322 -1744.7152 -17.1492 103.4140 126.2819 -138.4573 154.5543 -138.7828 -1049.6349 -1176.0105 -415.4844 -83.5105 78.8186 42.1847 0 -1893.8317417 5.33E-9 7.644E-5 -3.6923098,-1.2197859,4.9120957,-0.9772341,-3.8830735,-3.2289319 C01 [X(C11H10Cl2F4O2)] -0.649627 0.2355997 0.7639012 @ -0.000064810 -0.000015091 0.000110860 -0.000007045 0.000080038 -0.000030342 -0.000174422 0.000006811 -0.000001079 0.000163000 0.000072777 0.000090396 0.000048311 -0.000207936 0.000144688 -0.000161737 0.000100149 -0.000047922 -0.000140347 -0.000135631 -0.000186365 0.000064013 0.000011398 0.000082669 -0.000071197 0.000134646 -0.000102297 0.000002065 -0.000110210 0.000065796 0.000036491 -0.000044963 -0.000021891 0.000079914 -0.000135779 0.000009281 0.000175473 0.000163568 -0.000082581 -0.000048386 0.000058614 -0.000057523 -0.000138848 0.000024286 0.000102191 0.000042247 -0.000057180 0.000032890 0.000095897 -0.000020185 -0.000049579 0.000008016 -0.000025432 -0.000007528 0.000016327 0.000013459 -0.000056879 0.000004702 -0.000000987 0.000047006 0.000027857 0.000010345 -0.000049114 0.000012684 0.000019163 -0.000005648 0.000011585 0.000054003 0.000073421 0.000053035 0.000001628 -0.000024251 -0.000013074 0.000009672 0.000000563 -0.000008260 -0.000010490 -0.000002097 -0.000011822 0.000007827 -0.000021283 0.000002766 -0.000005188 0.000006306 -0.000004435 0.000000687 -0.000019687 311.01611279999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000215057 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10Cl2F4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.01611279999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16397.inp" -scrdir="/scratch/" chk=000215057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215057 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 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000332 0.000106 0.087608 0.031149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.842785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.5823043760 226 520 226 81 81 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 29 29 29 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 0 311.01611279999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150403 0.000000 2.656371 4.584577 0.000000 2.653242 5.255822 2.246835 0.000000 3.116270 2.667157 3.885465 4.461632 0.000000 3.528994 2.662113 2.651658 4.234707 2.258385 0.000000 4.075428 3.025467 2.712245 2.753010 3.718617 3.054739 0.000000 3.901023 5.815935 4.821301 2.838103 4.953442 5.851619 4.067236 0.000000 2.869897 2.843505 2.472246 2.442854 2.481068 2.502067 1.455400 3.473387 0.000000 3.347162 3.346972 3.853812 2.993047 2.806033 3.800872 2.503137 2.499358 1.556453 0.000000 4.165730 4.624391 4.529169 2.926774 4.358368 5.132527 3.013710 1.466536 2.651207 1.565915 0.000000 1.858066 4.234846 1.397455 1.426456 3.214844 2.872413 2.352999 3.515623 1.569245 2.620176 3.293028 0.000000 3.299241 1.891291 3.033485 3.837149 1.409399 1.400133 2.482080 4.823804 1.581356 2.541659 3.985777 2.590145 0.000000 5.515633 5.102073 5.980765 4.446366 5.176022 6.220783 4.098691 2.410806 3.862241 2.527269 1.527344 4.760268 4.935651 0.000000 6.541599 5.000800 6.562755 5.267754 5.766322 6.574603 4.230875 3.701306 4.383786 3.307486 2.547560 5.513288 5.317603 1.416620 0.000000 6.029639 6.098795 6.985970 5.337784 5.785854 7.181148 5.381705 2.762197 4.900784 3.402774 2.559304 5.663212 5.852738 1.415164 2.444388 0.000000 7.805460 5.916905 7.950009 6.657766 6.799557 7.772299 5.571570 4.835054 5.700094 4.539637 3.851384 6.883891 6.474892 2.456910 1.413138 2.827844 0.000000 7.380035 6.868566 8.301493 6.711574 6.814489 8.290440 6.487220 4.157277 6.104852 4.607037 3.856127 7.002914 6.919577 2.451293 2.819540 1.413137 2.444906 0.000000 8.173620 6.790810 8.729072 7.283032 7.269387 8.555934 6.571931 5.021068 6.446740 5.077439 4.365902 7.534473 7.194284 2.839274 2.448544 2.453319 1.414356 1.414342 0.000000 4.260891 2.755737 4.610019 4.014648 2.845232 3.984674 2.818191 3.349986 2.143253 1.105324 2.183568 3.526830 2.607168 2.513730 2.923676 3.396652 3.991568 4.347379 4.596448 0.000000 2.899694 3.913763 4.176047 3.318380 2.567620 4.058332 3.448186 2.517272 2.206157 1.103909 2.176281 2.854070 2.848877 3.009885 4.035760 3.454470 5.129269 4.683112 5.399369 1.774926 0.000000 4.523141 4.711853 4.249050 2.661363 4.848581 5.141600 2.506121 2.131047 2.686967 2.193264 1.109026 3.242096 4.162045 2.161944 2.687944 3.400398 4.077438 4.576080 4.851248 2.748747 3.040606 0.000000 4.843995 2.484392 3.610519 3.687946 3.863054 3.335981 0.994180 4.544992 2.011203 2.715543 3.271683 3.247293 2.624418 4.022827 3.859523 5.347193 5.090186 6.291771 6.188979 2.625678 3.740038 2.818041 0.000000 6.537118 4.570858 6.119960 5.037777 5.716028 6.151432 3.588870 4.078259 4.077829 3.369450 2.751139 5.250692 5.015874 2.183750 1.098388 3.441598 2.175220 3.917719 3.440400 2.991731 4.305458 2.489284 3.111709 0.000000 5.578114 6.514524 6.884605 5.146239 5.741448 7.244495 5.687993 2.391911 4.999919 3.518250 2.749244 5.508711 5.969739 2.166203 3.429585 1.093803 3.921234 2.187402 3.449547 3.765556 3.271669 3.708886 5.818870 4.337276 0.000000 3.419476 6.001342 4.197480 2.069028 5.025690 5.625639 3.912969 0.988918 3.363787 2.823663 2.020572 2.990348 4.792402 3.261231 4.434579 3.746705 5.660605 5.137113 5.954675 3.831666 2.864922 2.307102 4.575854 4.623239 3.348741 0.000000 8.645765 6.206637 8.547102 7.396453 7.452838 8.256642 6.010608 5.808929 6.330655 5.330853 4.724378 7.589664 7.016892 3.447835 2.177957 3.923662 1.095880 3.439679 2.180546 4.686789 6.017068 4.779363 5.400254 2.500733 5.016916 6.577867 0.000000 7.955131 7.754968 9.123400 7.484739 7.476440 9.108801 7.468175 4.788822 6.970138 5.433248 4.732980 7.782354 7.734615 3.441911 3.915398 2.175610 3.438565 1.095886 2.178719 5.218944 5.331587 5.526001 7.313378 5.013520 2.519590 5.766386 4.346428 0.000000 9.228716 7.628898 9.804011 8.378210 8.199358 9.531671 7.595776 6.083177 7.494308 6.130579 5.461598 8.616818 8.164582 3.935021 3.442144 3.446523 2.180943 2.182484 1.095750 5.582566 6.420856 5.926567 7.152859 4.344998 4.357628 7.024536 2.513405 2.512980 0.000000 C11H10Cl2F4O2 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 0 311.01611279999986 AuxInfo=1/0/N:19,17,18,15,16,10,14,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(10,11)(12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:29ClClFFFFOOCCCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s3s4s9;s2s5s6s9;s11;s14;s14;s15;s16;s17s18;s10;s10;s11;s7;s15;s16;s8;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4662634 0.2015944 0.1675242 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= 10153 NPrTT= 51148 LenC2= 8753 LenP2D= 27596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.05D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1893.45598498583 -1887.24847820756 6.207506778273 -1893.39522809380 -6.146749886239 -1893.78137910671 -0.386151012914 -1893.82201646605 -0.040637359339 -1893.83000732661 -0.007990860556 -1893.83132743560 -0.001320108987 -1893.83164122610 -0.000313790500 -1893.83166333287 -0.000022106772 -1893.83166566600 -0.000002333135 -1893.83163675189 0.000028914109 -1893.83163729163 -0.000000539734 -1893.83163714997 0.000000141657 -1893.83163735319 -0.000000203218 -1893.83163735517 -0.000000001978 -1893.83163735543 -0.000000000258 -1893.83163735550 -0.000000000079 -1893.83163735548 0.000000000023 -1893.83163736 18 1.886871494021e+03 -8.224150412058e+03 2.569864976305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857026. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.31D-14 1.11D-09 XBig12= 2.19D+02 5.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 5.79D+01 9.66D-01. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 4.35D-01 7.08D-02. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 5.43D-04 2.30D-03. 75 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 1.69D-07 3.41D-05. 13 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 2.30D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 3.75D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.920 18.195 134.886 7.754 -22.716 118.878 264.820 43.368 246.499 23.112 -65.460 242.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2000.400S 2017-11-24T12:37:47.000+01:00 -100.75695 -100.74999 -24.33957 -24.33912 -24.33596 -24.33101 -18.82294 -18.76769 -10.16552 -10.16183 -10.05907 -9.97658 -9.94049 -9.92274 -9.91509 -9.91407 -9.91171 -9.91108 -9.90661 -9.23578 -9.22899 -7.06178 -7.05552 -7.04806 -7.04730 -7.04066 -7.04041 -1.20578 -1.19711 -1.14860 -1.14055 -1.00450 -0.94085 -0.83434 -0.82580 -0.78560 -0.76850 -0.71778 -0.68004 -0.67415 -0.66153 -0.61281 -0.58861 -0.55820 -0.55438 -0.54031 -0.53803 -0.53006 -0.52512 -0.50054 -0.48872 -0.47524 -0.46710 -0.45605 -0.42401 -0.41702 -0.40978 -0.40598 -0.40204 -0.39953 -0.39685 -0.39277 -0.38255 -0.37909 -0.37739 -0.37430 -0.36797 -0.35612 -0.34171 -0.32590 -0.32491 -0.32206 -0.31508 -0.31272 -0.31081 -0.30685 -0.28864 -0.28550 -0.23571 -0.23017 -0.22634 -0.10416 -0.08505 -0.04735 -0.04347 -0.02336 -0.01481 0.00346 0.01063 0.03394 0.05817 0.07915 0.08816 0.09624 0.10809 0.11078 0.11470 0.12494 0.12858 0.13762 0.14584 0.15513 0.16702 0.16938 0.17665 0.20574 0.21056 0.22122 0.23471 0.24419 0.25149 0.26710 0.27002 0.27399 0.28093 0.29963 0.30392 0.30878 0.32234 0.33320 0.34359 0.34643 0.35428 0.36369 0.36948 0.37635 0.38329 0.39726 0.40294 0.41300 0.41645 0.42868 0.43465 0.44399 0.46801 0.47996 0.48542 0.49851 0.52409 0.53168 0.56907 0.57036 0.57709 0.60528 0.60722 0.61865 0.62430 0.63311 0.65128 0.66082 0.67343 0.68367 0.69546 0.71849 0.73328 0.74292 0.76675 0.79311 0.79937 0.82051 0.82183 0.84528 0.85430 0.87892 0.88736 0.90336 0.90918 0.92610 0.92835 0.95564 0.96377 0.97682 0.99763 1.01159 1.02417 1.03530 1.05995 1.07255 1.09002 1.09291 1.12380 1.13547 1.14616 1.16074 1.17465 1.18702 1.21341 1.23606 1.25003 1.30335 1.33888 1.36256 1.48993 1.64505 1.74840 1.80248 1.85419 1.96528 2.01721 5.84585 5.85213 5.86573 5.87134 5.87778 5.88747 8.63672 8.71064 22.24452 22.33723 22.38075 22.49365 22.53207 22.55092 22.60287 22.63736 22.65452 22.67904 22.77323 41.48504 41.52402 52.88861 52.91346 52.95230 52.97669 217.52215 217.60253 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 Cl Cl F F F F O O C C C C C C C C C C C H H H H H H H H H H 0.072975 0.037429 -0.089529 -0.138015 -0.102045 -0.092694 -0.404770 -0.469067 0.198153 -0.497854 -0.177202 0.029050 0.001877 0.443157 -0.431944 -0.384429 -0.224396 -0.220559 -0.239912 0.265349 0.284599 0.231057 0.361123 0.222599 0.277492 0.364100 0.226056 0.227494 0.229903 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 F F F F O O C C C C C C C C C C C 0.072975 0.037429 -0.089529 -0.138015 -0.102045 -0.092694 -0.043647 -0.104967 0.198153 0.052095 0.053854 0.029050 0.001877 0.443157 -0.209344 -0.106937 0.001660 0.006935 -0.010009 0.00000 7.35064124e-01 7.21658372e-01 1.20295577e-03 1.66920471e+02 1.81954634e+01 1.34886222e+02 7.75351319e+00 -2.27156629e+01 1.18877902e+02 -11.5761 -5.1206 -0.0028 -0.0027 0.0005 3.5179 16.8372 27.1433 33.8845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2111 26.5810 33.8378 45.2475 70.9758 106.2443 132.0181 152.6347 177.0867 205.8843 212.3917 236.4641 247.9906 259.8986 262.1659 269.1861 312.9477 323.4364 328.9913 351.6478 370.3953 373.7177 385.5974 397.3672 403.1284 449.9668 493.8436 508.0917 551.7010 564.8758 592.3165 615.7292 660.1709 706.9045 722.4727 767.3855 818.5053 838.6801 855.0067 858.5468 920.7492 930.7862 957.5985 980.5682 990.2279 994.1611 999.6644 1018.3015 1023.3069 1031.9263 1055.2980 1066.3875 1085.1626 1098.5174 1119.7928 1162.3430 1172.8948 1185.5384 1202.7540 1224.1628 1268.5866 1321.9688 1328.3214 1347.3307 1382.4473 1400.3542 1436.2045 1440.9238 1484.1033 1595.8011 1614.9228 2990.9767 3018.0717 3086.4518 3104.8977 3127.8208 3140.8075 3158.6835 3172.7839 3513.5328 3595.8243 4.1746 7.2407 8.2882 20.2766 8.5738 7.2388 8.1722 13.5679 7.5848 8.8343 10.7733 3.5847 1.3657 11.9219 10.0854 4.3240 8.3695 3.0433 2.0746 3.6247 15.0088 6.0963 15.1633 3.7028 2.8048 4.9240 4.0658 5.7840 4.6419 10.3417 7.3285 6.4050 4.6590 1.7718 7.8967 1.9756 4.1867 3.7677 2.1300 1.7765 2.4814 2.1971 8.1335 1.3761 6.0922 6.0035 1.4018 6.4709 2.6583 3.5680 5.2025 3.7332 1.7345 7.2682 7.8204 1.5302 1.0606 1.1406 1.1328 1.3863 1.3016 1.3050 1.3472 1.4713 5.4821 1.6254 1.3117 1.6154 2.3774 6.1910 6.1280 1.0848 1.0614 1.1003 1.0881 1.0865 1.0926 1.0975 1.0975 1.0656 1.0654 0.0006 0.0030 0.0056 0.0245 0.0254 0.0481 0.0839 0.1862 0.1401 0.2206 0.2863 0.1181 0.0495 0.4745 0.4084 0.1846 0.4829 0.1876 0.1323 0.2641 1.2132 0.5017 1.3284 0.3445 0.2686 0.5874 0.5842 0.8798 0.8324 1.9442 1.5149 1.4307 1.1963 0.5217 2.4285 0.6854 1.6526 1.5614 0.9174 0.7715 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