Gaussian 09 GINC-KIMIK2029 CBGUSER 000185436 EM64L-G09RevD.01 10-Oct-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 270.5930095999999 0 1 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12031.inp" -scrdir="/scratch/" chk=000185436.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185436 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 35 32 19 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 1 0 0 0 2 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 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 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 14 15 16 16 16 14 11 12 12 12 14 13 25 13 15 10 15 20 11 13 17 18 19 14 21 16 22 23 24 1.7831 1.83 1.8232 1.3446 1.3486 1.3626 1.3836 0.9986 1.1993 1.2159 1.4694 1.4114 1.0192 1.5269 1.537 1.1401 1.1094 1.1088 1.5416 1.1197 1.4971 1.1044 1.0993 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 10 10 15 9 9 9 11 11 13 2 2 2 10 10 18 2 2 2 3 3 4 6 6 7 1 1 1 5 5 12 8 8 9 15 15 15 22 22 23 2 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 25 15 20 20 11 13 17 13 17 17 10 18 19 18 19 19 3 4 14 4 14 14 7 10 10 5 12 21 12 21 21 9 16 16 22 23 24 23 24 24 103.0132 113.5942 120.2577 116.6833 122.6532 112.5973 108.5625 108.8197 109.6537 109.5105 107.5636 106.6986 111.6825 109.7045 110.7433 111.6715 106.4062 110.7554 109.2576 110.0749 102.5336 112.8362 111.1361 120.8925 108.8179 130.2765 108.3241 110.1954 108.7521 108.7772 107.1573 113.4754 119.8712 125.5158 114.6096 109.8764 112.6048 112.5576 106.8308 106.8583 107.7919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 25 25 15 15 15 20 20 20 10 10 20 20 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 2 2 2 2 2 2 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 12 12 12 13 13 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 18 19 3 4 14 7 10 11 13 17 11 13 17 8 16 8 16 2 18 19 2 18 19 2 18 19 6 7 6 7 6 7 1 5 21 1 5 21 1 5 21 22 23 24 22 23 24 -154.1154 -32.9705 84.7561 -45.7538 66.4702 -171.2308 4.8146 -173.9969 115.7869 -122.6081 -5.8162 -57.0952 64.5097 -178.6983 2.1209 -178.5174 174.5648 -6.0736 71.2143 -50.5268 -168.9183 -49.7688 -171.5099 70.0987 -167.5758 70.6831 -47.7084 -65.6461 115.6907 57.7445 -120.9186 176.7585 -1.9046 98.9039 -142.4842 -23.3176 -25.3794 93.2326 -147.6009 -139.9143 -21.3023 97.8642 1.3217 120.2708 -117.6318 -177.9982 -59.0491 63.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6421 LenP2D= 20204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.37D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00182 0.00266 0.00290 0.00706 0.00830 0.00971 0.01484 0.01939 0.01984 0.03618 0.03952 0.04425 0.05241 0.05556 0.05953 0.06084 0.06226 0.06651 0.07524 0.07647 0.08166 0.08449 0.11558 0.13573 0.14911 0.15474 0.15840 0.16025 0.16299 0.16513 0.17411 0.18775 0.19245 0.19821 0.21106 0.21623 0.22181 0.22665 0.23990 0.24380 0.25137 0.25729 0.26045 0.26472 0.27093 0.27947 0.29687 0.30235 0.31607 0.32312 0.32603 0.32861 0.32988 0.33344 0.33476 0.33869 0.34367 0.36357 0.38106 0.41331 0.43785 0.44778 0.47396 0.48133 0.49495 0.52416 0.91710 1.02866 RFO step: Lambda=-4.31483088D-09. 1 2 0.00025430 0.00000004 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.50457 3.59034 3.52993 2.68259 2.74030 2.69246 2.63825 1.88090 2.35792 2.40191 2.75634 2.62363 1.92880 2.93062 2.88527 2.10102 2.07878 2.08293 2.92511 2.08001 2.87200 2.08191 2.08468 2.08811 1.78619 1.91628 2.08624 2.07445 2.12200 1.97691 1.97998 1.87237 1.92186 1.82542 1.87716 1.99872 1.89621 1.79324 1.91757 1.93019 1.92418 1.96878 1.93710 1.93757 1.83497 1.93202 1.84706 2.14643 1.96711 2.16957 1.89662 1.94576 1.87888 1.90500 1.89737 1.93911 2.10771 2.15148 2.02378 1.90473 1.97539 1.90045 1.91113 1.87914 1.89057 -1.40378 0.74715 2.78559 -0.50112 1.55291 -2.68111 -0.00085 -3.12985 1.35323 -2.72250 -0.65200 -1.75505 0.45240 2.52290 0.02867 -3.09140 3.13601 0.01595 1.23182 -0.90758 -3.03564 -1.00606 3.13772 1.00966 -3.01826 1.12553 -1.00253 0.02160 -3.10720 2.25781 -0.87100 -2.04613 1.10825 1.21403 -2.97383 -0.88174 -0.98653 1.10880 -3.08230 -2.96583 -0.87050 1.22159 0.71418 2.84702 -1.33259 -2.44953 -0.31670 1.78688 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00007 0.00008 0.00007 0.00004 -0.00001 0.00000 0.00010 0.00009 0.00009 0.00019 0.00018 0.00017 0.00010 0.00009 0.00001 0.00000 -0.00007 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00008 -0.00008 -0.00008 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 0.00000 0.00000 -0.00003 -0.00002 0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00008 0.00021 0.00025 0.00022 -0.00009 -0.00005 -0.00008 -0.00019 -0.00014 0.00012 0.00018 -0.00002 -0.00002 -0.00002 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 0.00037 0.00031 0.00039 0.00034 0.00041 0.00035 -0.00009 -0.00008 -0.00007 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00035 -0.00027 -0.00033 -0.00040 -0.00032 -0.00039 0.00001 0.00000 -0.00001 -0.00006 0.00012 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00005 -0.00001 -0.00005 -0.00005 -0.00005 -0.00006 0.00004 0.00004 -0.00002 -0.00003 -0.00008 0.00031 0.00034 0.00031 0.00009 0.00012 0.00009 -0.00009 -0.00005 0.00014 0.00018 -0.00009 -0.00009 -0.00007 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00010 0.00039 0.00034 0.00040 0.00035 0.00043 0.00038 -0.00017 -0.00016 -0.00015 -0.00024 -0.00023 -0.00022 -0.00021 -0.00019 -0.00018 -0.00045 -0.00036 -0.00043 -0.00049 -0.00040 -0.00047 3.50458 3.59034 3.52992 2.68252 2.74042 2.69244 2.63824 1.88090 2.35793 2.40191 2.75633 2.62363 1.92880 2.93059 2.88526 2.10103 2.07878 2.08293 2.92512 2.08001 2.87198 2.08189 2.08469 2.08813 1.78622 1.91628 2.08625 2.07447 2.12198 1.97690 1.97998 1.87234 1.92188 1.82543 1.87715 1.99870 1.89621 1.79326 1.91758 1.93019 1.92416 1.96882 1.93708 1.93759 1.83495 1.93204 1.84701 2.14645 1.96711 2.16955 1.89663 1.94576 1.87886 1.90501 1.89737 1.93910 2.10771 2.15149 2.02377 1.90476 1.97539 1.90042 1.91119 1.87913 1.89053 -1.40383 0.74709 2.78553 -0.50108 1.55295 -2.68114 -0.00088 -3.12993 1.35354 -2.72216 -0.65169 -1.75496 0.45252 2.52299 0.02858 -3.09145 3.13615 0.01612 1.23173 -0.90766 -3.03571 -1.00618 3.13761 1.00957 -3.01838 1.12541 -1.00264 0.02199 -3.10686 2.25821 -0.87064 -2.04570 1.10863 1.21386 -2.97399 -0.88189 -0.98677 1.10857 -3.08252 -2.96603 -0.87069 1.22140 0.71373 2.84666 -1.33302 -2.45002 -0.31709 1.78641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001175 0.000254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.711916e-09 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 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 14 15 16 16 16 14 11 12 12 12 14 13 25 13 15 10 15 20 11 13 17 18 19 14 21 16 22 23 24 1.8545 1.8999 1.868 1.4196 1.4501 1.4248 1.3961 0.9953 1.2478 1.271 1.4586 1.3884 1.0207 1.5508 1.5268 1.1118 1.1 1.1022 1.5479 1.1007 1.5198 1.1017 1.1032 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 10 10 15 9 9 9 11 11 13 2 2 2 10 10 18 2 2 2 3 3 4 6 6 7 1 1 1 5 5 12 8 8 9 15 15 15 22 22 23 2 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 25 15 20 20 11 13 17 13 17 17 10 18 19 18 19 19 3 4 14 4 14 14 7 10 10 5 12 21 12 21 21 9 16 16 22 23 24 23 24 24 102.341 109.7949 119.533 118.857 121.5816 113.2685 113.4442 107.2789 110.1147 104.5886 107.5535 114.5183 108.6449 102.7452 109.8685 110.5918 110.2473 112.8029 110.9876 111.0144 105.1358 110.6967 105.8288 122.9815 112.7071 124.3071 108.6686 111.4841 107.6517 109.1483 108.7112 111.1027 120.7628 123.2706 115.9543 109.1332 113.1812 108.8879 109.4999 107.6667 108.3218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 25 25 15 15 15 20 20 20 10 10 20 20 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 2 2 2 3 3 3 4 4 4 8 8 8 9 9 2 2 2 2 2 2 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 11 11 11 12 12 12 13 13 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 10 18 19 3 4 14 7 10 11 13 17 11 13 17 8 16 8 16 2 18 19 2 18 19 2 18 19 6 7 6 7 6 7 1 5 21 1 5 21 1 5 21 22 23 24 22 23 -80.4307 42.8083 159.6025 -28.7123 88.9754 -153.6165 -0.049 -179.3272 77.5343 -155.9879 -37.357 -100.5572 25.9206 144.5515 1.6425 -177.1243 179.6804 0.9136 70.5782 -52.0003 -173.9291 -57.6432 179.7783 57.8495 -172.9337 64.4879 -57.4409 1.2378 -178.0293 129.3627 -49.9044 -117.2347 63.4982 69.5586 -170.388 -50.5202 -56.524 63.5294 -176.6028 -169.9294 -49.876 69.9918 40.9195 163.1221 -76.3518 -140.348 -18.1454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.5930095999999 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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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22401 0.97417 1.01175 1.09431 0.90445 1.79290 1.79571 1.79938 0.22804 0.22747 0.22716 0.79945 0.83813 0.88544 0.74379 0.79090 0.84449 0.74113 1.22721 0.97906 1.00712 1.08828 0.83719 1.79129 1.80396 1.80000 0.21215 0.20992 0.21056 0.60754 0.77187 0.72110 0.40192 0.71270 0.62107 1.13095 0.86131 1.02554 0.89996 1.40026 1.41740 1.12896 0.46412 0.49090 0.29874 1.13096 0.86130 1.02582 0.90046 1.39756 1.13478 1.41113 0.46867 0.29641 0.49620 1.13098 0.86132 1.02611 0.91153 1.33805 1.19343 1.39969 0.44421 0.35179 0.46718 1.13233 0.85939 0.94941 0.87620 1.19564 1.13845 1.13413 0.40730 0.37480 0.36746 1.13247 0.85918 0.97927 0.82117 1.08674 1.13816 1.18164 0.31324 0.25146 0.39022 1.13244 0.85926 0.97162 0.83568 1.15000 1.18346 1.08135 0.36314 0.40850 0.24208 1.15918 0.83118 0.82381 0.71088 1.05097 1.04452 1.01177 0.23413 0.28333 0.22019 1.17430 0.81412 0.72478 0.62603 0.90744 0.81300 0.88992 0.11466 -0.00140 0.17770 1.17427 0.81417 0.71793 0.78885 0.83475 0.96910 0.87181 0.05237 0.31408 0.12485 1.17455 0.81385 0.78443 0.46494 0.93855 0.75911 0.75521 0.07975 0.09864 0.07736 1.17461 0.81387 0.80839 0.21437 0.76444 0.91902 0.77492 0.10563 0.10149 0.10615 1.17451 0.81397 0.75893 0.69831 0.81726 0.74374 0.95643 0.05759 0.09284 0.19377 1.17454 0.81419 0.79975 0.20321 0.79884 0.82035 0.87675 0.09517 0.09691 0.05763 1.17414 0.81431 0.72500 0.71624 0.94127 0.91050 0.90805 0.23643 0.18645 0.18762 0.48604 0.18669 0.50041 0.18425 0.50551 0.19689 0.48949 0.18089 0.50192 0.22158 0.50303 0.23309 0.50634 0.24893 0.50627 0.24823 0.46111 0.14135 -0.1728 -0.8252 3.7278 3.8220 -130.6880 -106.7183 -100.1331 -10.3642 -9.0660 -1.3844 -18.1749 5.7948 12.3800 -10.3642 -9.0660 -1.3844 -41.1154 33.7122 -22.9391 -17.8108 15.4678 39.3540 -20.0276 -2.5089 13.7433 -16.0628 -5624.6695 -1236.2373 -463.3537 55.2288 -296.4655 48.3677 -96.5966 -81.9350 -48.0400 -1138.9275 -953.0186 -265.0557 27.5679 -91.6964 52.4438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.5930095999999 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508435 0.000000 3.108025 2.749512 0.000000 4.067374 2.744528 2.278807 0.000000 2.675990 4.085343 2.883875 2.673880 0.000000 7.197104 3.914203 5.187364 4.004623 6.614604 0.000000 7.118985 3.629492 5.625108 5.148262 7.401511 2.324347 0.000000 6.577810 4.738233 3.665180 4.642957 6.388931 4.746211 5.114223 0.000000 6.002423 3.426816 3.233766 3.004129 5.403270 2.646682 3.675355 2.312638 0.000000 5.978492 2.908644 3.670390 3.688432 5.968680 2.434329 2.456747 2.763332 1.458591 0.000000 4.753147 1.899926 2.978763 3.604321 5.334210 3.593517 2.980941 3.249732 2.513901 1.550818 0.000000 2.817450 1.867959 1.419563 1.450107 2.423397 4.592702 5.081332 4.538481 3.361005 3.622752 2.935308 0.000000 6.694660 3.255032 4.792212 4.191139 6.622849 1.396104 1.247759 4.205512 2.496140 1.526817 2.522854 4.330283 0.000000 1.854540 2.821171 2.442199 2.392344 1.424788 5.888504 6.316195 5.979561 4.889598 5.127614 4.282712 1.547902 5.694015 0.000000 6.311523 4.337714 3.262336 3.677515 5.683596 3.965174 4.856517 1.271037 1.388365 2.459969 3.215466 3.913760 3.751992 5.381664 0.000000 6.754852 5.293775 3.680517 3.809090 5.572438 4.789253 6.125289 2.458611 2.466630 3.824744 4.543151 4.380215 4.932871 5.652878 1.519795 0.000000 6.750218 3.833810 4.362684 4.701136 6.892716 3.130015 2.791460 2.435116 2.080137 1.111812 2.123616 4.563042 2.142717 6.072412 2.581510 4.060695 0.000000 4.491225 2.481164 2.473046 3.771321 5.160727 4.452870 4.020195 2.712431 2.722737 2.185114 1.100044 2.941522 3.477579 4.246791 2.932675 4.206440 2.475874 0.000000 5.225115 2.397639 3.937263 4.592575 6.186539 4.048981 2.736204 3.980809 3.454484 2.195991 1.102241 3.824492 2.759497 5.007904 4.149813 5.556129 2.439110 1.806729 0.000000 6.081198 3.539077 3.462822 2.517957 5.110652 2.297842 3.890186 3.235538 1.020679 2.146228 3.141459 3.286427 2.656222 4.709755 2.110361 2.635399 2.945737 3.487006 4.091177 0.000000 2.426685 2.941322 3.394534 2.737670 2.061005 5.856732 6.263963 6.734470 5.355757 5.476410 4.687283 2.198724 5.756030 1.100695 6.061288 6.375305 6.495313 4.880947 5.301884 5.046829 0.000000 7.711573 6.292742 4.627298 4.909865 6.572947 5.535970 6.827632 2.681057 3.291688 4.545495 5.347219 5.439862 5.664739 6.702394 2.149677 1.101699 4.546641 4.939021 6.288479 3.558431 7.458451 0.000000 7.040753 5.425242 4.099527 3.576064 5.540302 4.419652 6.112682 3.354075 2.596717 4.051396 4.927009 4.483842 4.870828 5.696501 2.201523 1.103168 4.456104 4.801663 5.958507 2.336626 6.278270 1.800585 0.000000 6.112867 5.245555 3.139999 3.596443 4.860789 5.479198 6.705168 2.885747 3.063799 4.345432 4.720783 4.024710 5.544317 5.110441 2.148960 1.104982 4.680219 4.218970 5.773651 3.204750 5.943769 1.781464 1.790068 0.000000 7.809943 4.477743 6.046900 4.714348 7.257972 0.995330 2.414931 5.709470 3.641469 3.300467 4.338503 5.312940 1.970017 6.489424 4.956071 5.745387 3.924591 5.284339 4.630617 3.244512 6.307447 6.472021 5.302878 6.440474 0.000000 0.5762670 0.2786386 0.2330948 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= 181 181 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6588 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.40D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1708.73793122338 -1707.91148710617 0.826444117215 -1708.85551010785 -0.944023001685 -1709.02325825146 -0.167748143602 -1709.04667827304 -0.023420021582 -1709.07171894811 -0.025040675074 -1709.07298983599 -0.001270887878 -1709.07316183519 -0.000171999201 -1709.07320991403 -0.000048078842 -1709.07321182429 -0.000001910256 -1709.07336655883 -0.000154734541 -1709.07336691019 -0.000000351361 -1709.07336680752 0.000000102676 -1709.07336701205 -0.000000204530 -1709.07336703524 -0.000000023197 -1709.07336703611 -0.000000000867 -1709.07336703622 -0.000000000108 -1709.07336703621 0.000000000010 -1709.07336704 18 1.704554435665e+03 -6.978594079242e+03 2.098061008271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.80039316e-02 -3.24640822e-01 1.46663321e+00 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 17 16 9 9 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020527571 -0.024920601 -0.011199730 0.036843659 -0.007854341 0.029369005 0.028050369 -0.009917821 -0.069778947 -0.013487477 0.071702109 0.020309349 0.023810203 0.043579485 0.015676644 -0.009175142 -0.014983306 0.027045103 -0.044678791 -0.051473915 -0.026503372 -0.038066920 -0.000529900 -0.059918754 -0.001765758 0.000732573 -0.005650374 -0.019944993 -0.002405273 -0.010958517 -0.000695736 0.007751098 -0.027770525 -0.013876388 -0.031731469 0.022391763 0.019709187 0.036878833 0.007928129 -0.026606226 -0.022135584 0.014654695 0.039463137 -0.009987085 0.046594918 -0.010822709 0.014885455 0.008850373 0.011025604 0.002793154 0.018974192 -0.000825458 -0.003031022 0.005871475 -0.001780626 -0.000501257 0.004099486 0.000262295 0.001674187 0.003658517 -0.001803647 0.002040971 -0.012120532 0.001621053 -0.002256997 -0.001849279 0.001259157 -0.003791905 0.002689850 0.004884902 0.000653869 0.000348381 -0.003927267 0.002828743 -0.002711849 0.071702109 0.023224788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1709.13778497378 -1709.13779397059 -0.000008996810 -1709.13779389201 0.000000078576 -1709.13779398291 -0.000000090900 -1709.13779398501 -0.000000002099 -1709.13779398544 -0.000000000433 -1709.13779398547 -0.000000000030 -1709.13779398551 -0.000000000034 -1709.13779399 8 1.703134767104e+03 -7.026909411298e+03 2.123129705260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732561 -88.132423 -24.320301 -24.309973 -24.307924 -18.842594 -18.795526 -18.740284 -14.039604 -10.125185 -10.079717 -10.069260 -10.011687 -9.990134 -9.966292 -9.905476 -9.211310 -7.733773 -7.037915 -7.023150 -7.022585 -5.757749 -5.751853 -5.742441 -1.172688 -1.135676 -1.115354 -1.048463 -0.968544 -0.956410 -0.865368 -0.822089 -0.773780 -0.734389 -0.695575 -0.666099 -0.635769 -0.595359 -0.569355 -0.548108 -0.520771 -0.514495 -0.512757 -0.500701 -0.467561 -0.460441 -0.450768 -0.440542 -0.426639 -0.418200 -0.412984 -0.396868 -0.392603 -0.383577 -0.380329 -0.370146 -0.366070 -0.362040 -0.356004 -0.347786 -0.345923 -0.339355 -0.326380 -0.312458 -0.304274 -0.300998 -0.292373 -0.265408 -0.250300 -0.230781 -0.211661 -0.082935 -0.076252 -0.051939 -0.041449 -0.031016 0.000526 0.010681 0.022238 0.060539 0.072541 0.088085 0.099709 0.104220 0.110814 0.114585 0.131157 0.136746 0.146083 0.154481 0.161408 0.164611 0.173408 0.197192 0.228130 0.233611 0.240381 0.260317 0.264803 0.270710 0.278585 0.287553 0.297903 0.302963 0.310729 0.320286 0.333602 0.351118 0.363226 0.381431 0.388271 0.395505 0.404208 0.423671 0.449618 0.457761 0.466480 0.490806 0.531128 0.544589 0.568444 0.575779 0.583837 0.591307 0.604397 0.617482 0.639961 0.641570 0.667170 0.683550 0.701372 0.726004 0.746535 0.759226 0.763017 0.799053 0.803676 0.817767 0.826866 0.847543 0.855123 0.869068 0.879349 0.896722 0.900943 0.926705 0.944424 0.963696 0.968857 0.997553 1.023307 1.038891 1.044262 1.065907 1.074457 1.089960 1.110548 1.129417 1.152421 1.167683 1.244929 1.266546 1.309091 1.452494 1.586659 1.662811 1.676220 1.762129 1.833725 2.022282 5.108252 5.128278 5.204327 5.861416 5.871612 5.879714 7.364675 8.611476 22.275152 22.347354 22.404344 22.457099 22.534882 22.587584 22.608472 31.478408 41.424806 41.507131 41.545918 52.886179 52.908987 52.983527 191.605341 217.484883 137.016983 121.096017 37.167175 37.167740 37.168151 29.116058 29.116856 29.117773 22.044896 15.963359 15.959790 15.957049 15.958814 15.957815 15.956407 15.955054 21.398132 18.392173 20.478292 20.497858 20.498452 17.451323 17.460526 17.473002 3.411832 3.672759 3.882407 2.510459 2.848490 2.409299 2.110419 2.545865 2.104188 2.068001 2.027924 1.662739 1.887237 2.374268 1.937979 1.723476 2.237650 2.427772 1.585204 2.186574 2.069598 1.341460 2.430840 2.388262 1.614352 1.878944 1.646999 1.290801 2.399517 2.139526 2.754638 2.309663 3.027648 2.808434 1.680879 2.995939 2.187238 2.423835 1.969442 2.048130 2.336858 2.464601 2.427690 2.418245 2.104333 2.071218 2.354057 2.344471 2.880570 2.490128 2.782372 2.154523 2.991070 1.635327 2.577856 1.890618 2.543263 1.596435 1.624649 1.993072 1.751029 1.583641 2.026442 2.128749 1.363095 1.279056 1.683044 1.387986 1.223657 1.745187 1.784259 1.710703 1.853386 1.854531 1.402854 1.647626 1.758880 1.749060 1.782257 1.894693 1.846750 1.705598 1.755032 1.687229 2.196759 2.384760 1.896282 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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 O 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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74387 1.22398 0.97456 1.01161 1.09694 0.91093 1.79557 1.80258 1.78858 0.22801 0.22726 0.22837 0.83057 0.92216 0.74366 0.82212 0.94624 0.65800 0.74109 1.22728 0.97846 1.00757 1.08823 0.84340 1.79906 1.79342 1.80201 0.21069 0.21187 0.20993 0.70888 0.63322 0.75053 0.63092 0.47776 0.64375 1.13104 0.86125 1.02941 0.92202 1.37862 1.20159 1.32402 0.47283 0.37078 0.44867 1.13105 0.86126 1.02781 0.92276 1.32156 1.41040 1.16675 0.45944 0.49686 0.37508 1.13104 0.86128 1.02906 0.92337 1.41248 1.20236 1.28611 0.49536 0.37936 0.42538 1.13236 0.85939 0.95437 0.88163 1.25151 1.14371 1.05336 0.49843 0.36926 0.27628 1.13255 0.85912 0.97914 0.85372 1.02908 1.11902 1.22401 0.37094 0.24879 0.39977 1.13252 0.85921 0.97124 0.86506 1.04941 1.28727 1.04208 0.39066 0.45001 0.23214 1.15915 0.83115 0.82471 0.70778 1.16860 0.96484 0.98747 0.45516 0.10819 0.17169 1.17431 0.81413 0.73563 0.55570 0.91699 0.81196 0.88952 0.09265 0.00004 0.12251 1.17439 0.81410 0.72425 0.79388 0.77115 0.98942 0.86637 0.08292 0.30789 0.15683 1.17485 0.81385 0.78148 0.54129 0.84505 0.78604 0.70777 0.03069 0.11094 0.10896 1.17467 0.81391 0.80867 0.24448 0.71686 0.91959 0.78679 0.16629 0.11846 0.07490 1.17465 0.81393 0.75726 0.71089 0.86798 0.81348 0.77489 0.07812 0.13984 0.09760 1.17460 0.81419 0.79752 0.22706 0.72537 0.86257 0.87732 0.15359 0.07088 0.02777 1.17418 0.81433 0.72614 0.71606 0.94315 0.90359 0.89567 0.23667 0.19116 0.17040 0.49778 0.19506 0.50134 0.16193 0.50384 0.19380 0.48455 0.16553 0.50524 0.20506 0.50413 0.24141 0.50936 0.27135 0.50199 0.23551 0.46843 0.13580 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 Cl S F F F O O O N C C C C C C C H H H H H H H H H 0.045009 0.241929 -0.140226 -0.172977 -0.145797 -0.420293 -0.216154 -0.279597 -0.378746 -0.113442 -0.681202 0.099093 0.175377 -0.228631 0.269134 -0.771355 0.307165 0.336732 0.302364 0.349912 0.289694 0.254457 0.219286 0.262499 0.395770 0.00000 -1.53707247e-01 -9.98981790e-01 1.18725234e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3907 -2.5392 3.0177 3.9631 -107.4962 -112.1475 -105.3062 -0.9690 -8.7040 -2.7316 0.8204 -3.8308 3.0104 -0.9690 -8.7040 -2.7316 -26.2246 -3.2515 -19.9659 -21.6332 -34.9798 24.6751 -7.7233 -30.5376 32.1993 -10.0541 -3413.8890 -1759.9557 -668.3654 -267.4005 -99.7275 -284.9043 -189.1595 -93.5216 -102.3976 -848.3961 -676.3449 -381.0106 -51.7358 -134.4372 -54.8899 0 -1709.137794 4.856E-9 1.094E-5 0.6099476,-2.848125,2.2381774,-0.7204045,-6.4712331,-2.0309085 C01 [X(C7H9Cl1F3N1O3S1)] -0.1537072 -0.9989818 1.1872523 @ -0.000000015 0.000008807 0.000014455 0.000003617 0.000014291 0.000001247 0.000002529 -0.000005858 0.000019755 -0.000024219 0.000000000 0.000037238 -0.000005652 -0.000006221 0.000010584 0.000001940 -0.000006694 -0.000020034 0.000009020 0.000003813 -0.000017027 -0.000002093 0.000002211 0.000000049 0.000009865 -0.000001045 -0.000004667 0.000010895 -0.000005822 -0.000008081 0.000000677 0.000002193 0.000003708 0.000009828 0.000002102 -0.000042298 0.000004034 -0.000002181 -0.000005574 0.000000009 0.000014105 0.000020450 0.000005129 -0.000000976 0.000004411 -0.000026139 -0.000014069 0.000002330 0.000002456 0.000003063 -0.000010510 0.000005308 0.000007976 -0.000001140 0.000007355 0.000011527 -0.000007210 -0.000007419 -0.000005214 -0.000004257 -0.000001157 0.000003574 0.000007301 -0.000001619 -0.000005116 0.000003783 -0.000003186 -0.000009451 0.000002799 -0.000002432 -0.000002423 0.000008601 0.000001267 -0.000008594 -0.000015912 270.5930095999999 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000185436 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H9ClF3NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.5930095999999 0 1 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16194.inp" -scrdir="/scratch/" chk=000185436-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 000185436 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 35 32 19 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 1 0 0 0 2 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 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| 0.000397 0.000079 0.111849 0.033871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.196859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.5071255835 194 444 194 71 71 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 25 25 25 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 0 270.5930095999999 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508435 0.000000 3.108025 2.749512 0.000000 4.067374 2.744528 2.278807 0.000000 2.675989 4.085343 2.883875 2.673880 0.000000 7.197104 3.914203 5.187365 4.004623 6.614605 0.000000 7.118985 3.629492 5.625109 5.148262 7.401511 2.324348 0.000000 6.577810 4.738233 3.665180 4.642956 6.388930 4.746211 5.114223 0.000000 6.002423 3.426817 3.233767 3.004130 5.403270 2.646682 3.675355 2.312638 0.000000 5.978492 2.908644 3.670391 3.688432 5.968680 2.434329 2.456747 2.763332 1.458592 0.000000 4.753148 1.899927 2.978764 3.604321 5.334211 3.593518 2.980940 3.249732 2.513902 1.550818 0.000000 2.817450 1.867958 1.419564 1.450107 2.423397 4.592702 5.081331 4.538480 3.361005 3.622753 2.935308 0.000000 6.694660 3.255032 4.792213 4.191139 6.622849 1.396104 1.247759 4.205512 2.496140 1.526817 2.522854 4.330283 0.000000 1.854539 2.821171 2.442199 2.392344 1.424788 5.888503 6.316195 5.979560 4.889598 5.127614 4.282711 1.547902 5.694015 0.000000 6.311523 4.337714 3.262336 3.677515 5.683596 3.965173 4.856517 1.271037 1.388365 2.459969 3.215466 3.913760 3.751992 5.381663 0.000000 6.754852 5.293775 3.680517 3.809090 5.572438 4.789253 6.125290 2.458611 2.466631 3.824744 4.543151 4.380215 4.932871 5.652878 1.519796 0.000000 6.750218 3.833811 4.362685 4.701137 6.892716 3.130016 2.791460 2.435116 2.080137 1.111813 2.123617 4.563043 2.142717 6.072412 2.581510 4.060695 0.000000 4.491225 2.481164 2.473046 3.771320 5.160727 4.452870 4.020195 2.712431 2.722737 2.185114 1.100044 2.941522 3.477579 4.246790 2.932675 4.206440 2.475874 0.000000 5.225115 2.397640 3.937263 4.592575 6.186540 4.048982 2.736204 3.980809 3.454484 2.195991 1.102241 3.824492 2.759497 5.007903 4.149813 5.556130 2.439110 1.806729 0.000000 6.081198 3.539077 3.462822 2.517957 5.110652 2.297842 3.890186 3.235538 1.020680 2.146228 3.141459 3.286427 2.656222 4.709754 2.110361 2.635400 2.945738 3.487006 4.091177 0.000000 2.426685 2.941322 3.394535 2.737670 2.061005 5.856733 6.263964 6.734470 5.355757 5.476410 4.687284 2.198724 5.756031 1.100696 6.061288 6.375305 6.495314 4.880947 5.301884 5.046829 0.000000 7.711573 6.292742 4.627297 4.909865 6.572947 5.535970 6.827632 2.681057 3.291688 4.545495 5.347220 5.439862 5.664740 6.702393 2.149677 1.101699 4.546641 4.939021 6.288479 3.558432 7.458451 0.000000 7.040752 5.425242 4.099527 3.576064 5.540302 4.419652 6.112682 3.354075 2.596717 4.051396 4.927009 4.483843 4.870829 5.696501 2.201524 1.103167 4.456104 4.801663 5.958507 2.336626 6.278270 1.800585 0.000000 6.112866 5.245555 3.139998 3.596443 4.860789 5.479198 6.705168 2.885747 3.063799 4.345432 4.720784 4.024711 5.544318 5.110440 2.148960 1.104982 4.680220 4.218970 5.773652 3.204751 5.943769 1.781464 1.790068 0.000000 7.809943 4.477744 6.046901 4.714348 7.257972 0.995330 2.414932 5.709470 3.641469 3.300467 4.338503 5.312940 1.970017 6.489424 4.956071 5.745387 3.924591 5.284339 4.630618 3.244512 6.307447 6.472021 5.302878 6.440474 0.000000 C7H9ClF3NO3S 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 0 270.5930095999999 AuxInfo=1/0/N:16,11,15,10,13,14,12,1,5,3,4,9,8,6,7,2/E:(10,11)/CRV:3.3,5.3,13.1,15.1/rA:25ClSFFFOO1O1NCCCC3CC3CHHHHHHHHH/rB:;;;;;;;;s9;s2s10;s2s3s4;s6s7s10;s1s5s12;s8s9;s15;s10;s11;s11;s9;s14;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5762670 0.2786386 0.2330948 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= 7503 NPrTT= 37489 LenC2= 6588 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.40D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1708.77203563325 -1707.91430184245 0.857733790804 -1708.66847518753 -0.754173345078 -1709.04462708200 -0.376151894471 -1709.08193479242 -0.037307710428 -1709.13095040068 -0.049015608260 -1709.13611562189 -0.005165221207 -1709.13748923564 -0.001373613745 -1709.13764579087 -0.000156555229 -1709.13768021453 -0.000034423659 -1709.13768648344 -0.000006268919 -1709.13779360082 -0.000107117373 -1709.13779367214 -0.000000071318 -1709.13779398369 -0.000000311552 -1709.13779415705 -0.000000173364 -1709.13779422759 -0.000000070537 -1709.13779423067 -0.000000003078 -1709.13779423077 -0.000000000107 -1709.13779423083 -0.000000000061 -1709.13779423081 0.000000000019 -1709.13779423 20 1.703134767932e+03 -7.026909253910e+03 2.123129566164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613068. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.12D-14 1.28D-09 XBig12= 1.64D+02 4.62D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.12D-14 1.28D-09 XBig12= 8.89D+01 2.59D+00. 75 vectors produced by pass 2 Test12= 1.12D-14 1.28D-09 XBig12= 5.06D-01 7.12D-02. 75 vectors produced by pass 3 Test12= 1.12D-14 1.28D-09 XBig12= 5.63D-04 2.40D-03. 64 vectors produced by pass 4 Test12= 1.12D-14 1.28D-09 XBig12= 1.58D-07 3.27D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.28D-09 XBig12= 1.66D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.28D-09 XBig12= 4.12D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.556 3.996 123.906 0.625 4.749 111.429 165.609 9.462 220.166 7.979 15.202 233.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.600S 2017-10-10T18:07:48.000+02:00 -100.73256 -88.13243 -24.32029 -24.30999 -24.30793 -18.84258 -18.79552 -18.74030 -14.03962 -10.12519 -10.07971 -10.06925 -10.01170 -9.99013 -9.96629 -9.90548 -9.21130 -7.73378 -7.03791 -7.02314 -7.02258 -5.75775 -5.75186 -5.74245 -1.17269 -1.13567 -1.11535 -1.04846 -0.96854 -0.95642 -0.86537 -0.82209 -0.77378 -0.73439 -0.69558 -0.66610 -0.63577 -0.59536 -0.56935 -0.54811 -0.52077 -0.51449 -0.51276 -0.50070 -0.46756 -0.46044 -0.45077 -0.44054 -0.42664 -0.41820 -0.41298 -0.39687 -0.39260 -0.38358 -0.38033 -0.37015 -0.36607 -0.36204 -0.35601 -0.34779 -0.34593 -0.33936 -0.32638 -0.31246 -0.30427 -0.30099 -0.29237 -0.26540 -0.25031 -0.23080 -0.21167 -0.08293 -0.07625 -0.05194 -0.04145 -0.03103 0.00053 0.01068 0.02224 0.06055 0.07254 0.08808 0.09971 0.10422 0.11081 0.11459 0.13117 0.13674 0.14609 0.15449 0.16142 0.16462 0.17340 0.19720 0.22814 0.23362 0.24038 0.26033 0.26481 0.27072 0.27856 0.28757 0.29792 0.30293 0.31072 0.32025 0.33359 0.35107 0.36321 0.38144 0.38828 0.39550 0.40422 0.42366 0.44962 0.45776 0.46651 0.49080 0.53112 0.54459 0.56845 0.57578 0.58383 0.59131 0.60441 0.61749 0.63996 0.64157 0.66716 0.68353 0.70136 0.72601 0.74651 0.75921 0.76302 0.79906 0.80367 0.81778 0.82687 0.84757 0.85513 0.86907 0.87934 0.89674 0.90094 0.92669 0.94442 0.96370 0.96888 0.99756 1.02333 1.03890 1.04427 1.06590 1.07446 1.08996 1.11056 1.12943 1.15243 1.16770 1.24492 1.26655 1.30908 1.45250 1.58668 1.66281 1.67622 1.76213 1.83374 2.02232 5.10827 5.12830 5.20434 5.86137 5.87158 5.87972 7.36467 8.61148 22.27515 22.34736 22.40434 22.45710 22.53489 22.58759 22.60847 31.47839 41.42481 41.50714 41.54591 52.88618 52.90898 52.98353 191.60533 217.48489 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 Cl S F F F O O O N C C C C C C C H H H H H H H H H 0.045002 0.241857 -0.140291 -0.172975 -0.145798 -0.420309 -0.216173 -0.279618 -0.378781 -0.113445 -0.680962 0.099099 0.175425 -0.228632 0.269161 -0.771281 0.307132 0.336617 0.302350 0.349972 0.289685 0.254447 0.219266 0.262490 0.395762 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 Cl S F F F O O O N C C C C C C C 0.045002 0.241857 -0.140291 -0.172975 -0.145798 -0.024547 -0.216173 -0.279618 -0.028809 0.193687 -0.041995 0.099099 0.175425 0.061052 0.269161 -0.035078 0.00000 -3.87004632e-01 -7.14765173e-01 1.33031053e+00 1.16556187e+02 3.99632010e+00 1.23906069e+02 6.25126924e-01 4.74918180e+00 1.11429361e+02 -9.7266 -5.6064 -4.7535 -0.0022 -0.0006 0.0005 20.2886 27.0528 40.9477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8902 26.8807 40.8780 52.3251 58.6241 62.7185 80.4006 89.7341 103.1343 139.9231 157.6351 198.7804 226.4520 253.5526 283.9401 293.8769 328.1514 352.8395 358.1273 385.3639 399.7910 461.3198 505.2985 509.4579 516.4412 559.2049 586.8756 604.8997 624.7744 651.0145 720.4318 727.0704 755.1679 817.9827 890.9184 899.9012 915.3292 945.7593 980.1075 984.5363 994.8944 1042.5543 1084.9129 1120.0644 1142.1548 1187.7058 1221.9830 1239.4509 1249.5131 1285.9196 1309.5922 1322.8008 1330.4415 1387.7714 1421.5818 1447.0377 1465.7821 1479.4771 1608.3489 1667.6248 2967.5254 3000.0475 3055.5887 3093.0531 3105.1542 3118.6130 3140.4193 3521.9167 3571.9354 9.2873 11.7699 7.3509 9.2825 14.7850 6.2554 1.6985 1.8865 9.4812 6.6864 7.2507 8.4188 9.8293 4.3669 18.2478 13.0481 3.3424 4.1200 16.8838 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