Gaussian 09 GINC-KIMIK2067 CBGUSER 000268326 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.57200959999983 0 1 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1146.inp" -scrdir="/scratch/" chk=000268326.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 000268326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 17 17 17 11 14 14 14 16 8 16 18 8 9 10 11 12 14 13 17 15 15 19 16 20 21 22 23 24 1.7158 1.3484 1.3418 1.3427 1.2127 1.3942 1.4432 1.0275 1.4286 1.4215 1.4691 1.4285 1.3899 1.5147 1.3588 1.4898 1.3787 1.4091 1.0934 1.4522 1.0936 1.0934 1.0982 1.104 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 8 8 9 6 6 7 7 7 12 7 7 13 1 1 8 9 9 15 10 10 16 2 2 2 3 3 4 11 11 12 5 5 6 10 10 10 22 22 23 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 18 18 9 10 10 7 11 11 12 14 14 13 17 17 8 15 15 15 19 19 16 20 20 3 4 9 4 9 9 12 21 21 6 13 13 22 23 24 23 24 24 122.7194 120.1746 117.0845 116.9685 116.2858 126.7308 120.3773 120.1696 119.4489 121.0364 122.9013 115.8419 119.799 121.6919 118.2009 119.7734 119.1528 121.0736 120.7239 121.5677 117.6999 123.652 121.9948 114.2841 102.2335 102.8108 113.9821 104.8783 115.3997 115.8418 119.1288 120.9381 119.9025 116.5355 129.2271 114.1382 112.8047 111.5056 113.1242 105.3059 108.6748 104.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 18 18 8 8 18 18 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 7 7 14 14 7 7 7 12 12 12 7 7 17 17 7 7 7 13 13 13 1 1 8 8 9 9 19 19 10 10 20 20 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 7 11 7 11 5 13 5 13 6 11 6 11 12 14 12 14 13 17 13 17 1 15 1 15 15 19 15 19 2 3 4 2 3 4 16 20 16 20 22 23 24 22 23 24 12 21 12 21 11 21 11 21 5 6 5 6 -1.2941 179.4547 176.9705 -2.2807 172.3746 -10.908 -5.9404 170.777 -165.6649 13.5917 15.6478 -165.0956 -14.0544 160.3256 164.4771 -21.1429 -17.8147 155.6934 163.6451 -22.8468 -5.7177 174.4344 175.0242 -4.8238 5.4976 -175.5918 -169.2607 9.65 -149.8855 -31.9834 91.0955 24.7648 142.6669 -94.2541 5.5943 -177.6022 -168.1387 8.6648 -31.2852 -149.5439 92.5801 142.3229 24.0642 -93.8118 176.0447 -1.9407 -4.1064 177.9082 3.8575 -178.1358 -175.0943 2.9125 -175.1366 8.6552 7.8373 -168.3709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6533 LenP2D= 22057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.93D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00354 0.01246 0.01413 0.01452 0.01481 0.01535 0.01676 0.01840 0.02014 0.02040 0.02086 0.02126 0.02146 0.02243 0.03492 0.04728 0.07096 0.07308 0.09695 0.11162 0.14719 0.15746 0.15798 0.16002 0.16009 0.16045 0.16098 0.21296 0.22421 0.23100 0.23582 0.24108 0.24859 0.24916 0.25000 0.25107 0.25134 0.26999 0.27191 0.28675 0.32928 0.33267 0.33521 0.33801 0.34029 0.34383 0.34412 0.34435 0.35893 0.36926 0.37971 0.38134 0.40156 0.41085 0.43086 0.43177 0.45183 0.45537 0.48813 0.49527 0.52614 0.55760 0.61531 0.91474 0.94910 RFO step: Lambda=-1.49050798D-07. 1 2 0.00096191 0.00000040 0.00000056 0.00000050 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 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 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 3.44593 2.67500 2.68943 2.68763 2.39493 2.62057 2.66883 1.94129 2.74237 2.73594 2.80520 2.69287 2.66729 2.86267 2.61860 2.86828 2.62743 2.66434 2.06091 2.75474 2.06609 2.06429 2.08137 2.08139 2.08155 2.19089 2.06540 2.02689 2.02399 2.02048 2.23871 2.11303 2.06497 2.10519 2.11558 2.18592 1.98169 2.08226 2.18105 2.01988 2.07771 2.07352 2.13195 2.12574 2.08738 2.07006 2.18798 2.09476 2.00045 1.82137 1.82189 1.96702 1.86536 1.98612 1.98671 2.06392 2.11020 2.10907 2.10955 2.20191 1.97173 1.95881 1.90838 1.95813 1.88117 1.87299 1.88118 0.00002 -3.14158 -3.14127 0.00031 -3.14097 0.00074 0.00033 -3.14115 3.14092 -0.00067 -0.00089 3.14071 0.00078 -3.14005 -3.14056 0.00180 0.00097 -3.13994 -3.14088 0.00140 0.00006 -3.14151 -3.14154 0.00008 -0.00031 -3.14158 3.14060 -0.00067 3.13995 -1.07378 1.06941 -0.00093 2.06852 -2.07147 -0.00021 3.14158 3.14076 -0.00064 -1.05596 3.14072 1.05465 2.08629 -0.00020 -2.08628 -3.14114 0.00019 0.00043 -3.14143 -0.00031 3.14154 3.14096 -0.00037 3.14108 -0.00063 -0.00070 3.14078 0.00001 -0.00004 -0.00008 0.00025 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00028 -0.00034 -0.00039 0.00076 0.00004 0.00001 -0.00012 0.00002 -0.00006 -0.00007 0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00006 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00008 -0.00004 0.00009 0.00001 -0.00010 -0.00001 -0.00005 0.00005 -0.00007 0.00001 0.00006 -0.00006 0.00008 -0.00002 -0.00005 -0.00005 0.00010 0.00036 0.00005 0.00000 -0.00006 0.00017 -0.00046 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00011 -0.00009 0.00011 0.00007 -0.00004 0.00005 -0.00020 -0.00013 -0.00018 -0.00011 0.00016 0.00040 0.00014 0.00038 -0.00031 -0.00039 -0.00024 -0.00032 0.00030 0.00039 0.00022 0.00031 0.00045 0.00083 0.00053 0.00091 -0.00004 0.00016 0.00003 0.00024 -0.00006 -0.00011 -0.00014 -0.00019 -0.00059 0.00000 -0.00032 -0.00051 0.00008 -0.00024 -0.00025 0.00000 -0.00060 -0.00034 -0.00117 -0.00114 -0.00122 -0.00080 -0.00077 -0.00085 0.00022 0.00006 0.00002 -0.00015 -0.00011 0.00006 -0.00006 0.00010 0.00009 -0.00016 -0.00016 -0.00041 -0.00008 0.00002 -0.00003 0.00019 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00010 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00010 0.00003 0.00000 0.00016 -0.00005 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00003 0.00004 -0.00004 -0.00003 0.00007 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00017 -0.00007 0.00014 -0.00011 -0.00007 -0.00025 -0.00021 0.00010 0.00016 0.00026 0.00033 0.00031 0.00015 0.00014 -0.00002 0.00021 0.00002 0.00017 -0.00002 -0.00004 -0.00002 -0.00010 -0.00008 -0.00051 -0.00043 -0.00036 -0.00044 -0.00037 -0.00029 -0.00014 -0.00009 0.00001 0.00005 0.00009 0.00012 0.00013 -0.00006 -0.00004 -0.00003 -0.00012 -0.00006 0.00007 0.00012 -0.00004 -0.00009 -0.00007 -0.00012 0.00013 -0.00010 0.00008 -0.00015 0.00020 -0.00032 -0.00042 0.00095 0.00004 -0.00003 -0.00013 0.00002 -0.00005 -0.00008 0.00002 -0.00005 0.00000 -0.00013 -0.00006 0.00002 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00005 0.00000 -0.00005 0.00001 -0.00006 0.00004 -0.00010 0.00002 0.00007 -0.00004 0.00008 -0.00004 -0.00007 -0.00003 0.00010 0.00031 -0.00005 0.00003 -0.00007 0.00033 -0.00052 -0.00004 -0.00001 0.00005 -0.00005 -0.00001 0.00006 -0.00013 -0.00005 0.00007 0.00005 0.00003 0.00005 -0.00019 -0.00016 -0.00014 -0.00011 0.00012 0.00057 0.00007 0.00052 -0.00042 -0.00046 -0.00049 -0.00053 0.00040 0.00056 0.00049 0.00064 0.00076 0.00098 0.00067 0.00089 0.00017 0.00019 0.00021 0.00022 -0.00011 -0.00013 -0.00024 -0.00026 -0.00110 -0.00044 -0.00068 -0.00095 -0.00029 -0.00054 -0.00039 -0.00009 -0.00059 -0.00029 -0.00108 -0.00102 -0.00109 -0.00087 -0.00081 -0.00088 0.00011 -0.00001 0.00009 -0.00002 -0.00015 -0.00004 -0.00013 -0.00002 0.00022 -0.00027 -0.00007 -0.00056 3.44613 2.67468 2.68901 2.68858 2.39497 2.62054 2.66870 1.94131 2.74233 2.73586 2.80522 2.69282 2.66729 2.86255 2.61855 2.86830 2.62738 2.66434 2.06091 2.75475 2.06609 2.06429 2.08141 2.08138 2.08145 2.19089 2.06540 2.02689 2.02399 2.02049 2.23870 2.11301 2.06503 2.10514 2.11563 2.18592 1.98164 2.08227 2.18099 2.01992 2.07761 2.07354 2.13203 2.12570 2.08746 2.07002 2.18791 2.09473 2.00055 1.82168 1.82183 1.96705 1.86530 1.98645 1.98619 2.06388 2.11019 2.10912 2.10949 2.20190 1.97179 1.95868 1.90833 1.95819 1.88121 1.87302 1.88122 -0.00017 3.14145 -3.14142 0.00021 -3.14085 0.00131 0.00040 -3.14063 3.14050 -0.00112 -0.00139 3.14018 0.00118 -3.13950 -3.14007 0.00244 0.00172 -3.13896 -3.14021 0.00229 0.00023 -3.14132 -3.14133 0.00030 -0.00042 3.14148 3.14036 -0.00093 3.13886 -1.07422 1.06873 -0.00188 2.06823 -2.07201 -0.00060 3.14149 3.14017 -0.00093 -1.05705 3.13970 1.05355 2.08543 -0.00101 -2.08716 -3.14104 0.00018 0.00052 -3.14145 -0.00046 3.14151 3.14083 -0.00039 3.14129 -0.00090 -0.00077 3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000027 0.004251 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 17 17 17 11 14 14 14 16 8 16 18 8 9 10 11 12 14 13 17 15 15 19 16 20 21 22 23 24 1.8235 1.4156 1.4232 1.4222 1.2673 1.3867 1.4123 1.0273 1.4512 1.4478 1.4844 1.425 1.4115 1.5149 1.3857 1.5178 1.3904 1.4099 1.0906 1.4577 1.0933 1.0924 1.1014 1.1014 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 16 8 8 9 6 6 7 7 7 12 7 7 13 1 1 8 9 9 15 10 10 16 2 2 2 3 3 4 11 11 12 5 5 6 10 10 10 22 22 23 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 18 18 9 10 10 7 11 11 12 14 14 13 17 17 8 15 15 15 19 19 16 20 20 3 4 9 4 9 9 12 21 21 6 13 13 22 23 24 23 24 24 125.5287 118.3388 116.1325 115.9661 115.7651 128.2689 121.0677 118.314 120.6183 121.2139 125.2439 113.5422 119.3045 124.9649 115.7306 119.0441 118.804 122.1519 121.7962 119.5982 118.6056 125.362 120.0207 114.6173 104.3569 104.3863 112.7021 106.8775 113.7965 113.8302 118.2536 120.9055 120.8409 120.8681 126.16 112.972 112.2315 109.342 112.1923 107.7829 107.3145 107.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 18 18 8 8 18 18 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 7 7 14 14 7 7 7 12 12 12 7 7 17 17 7 7 7 13 13 13 1 1 8 8 9 9 19 19 10 10 20 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 7 11 7 11 5 13 5 13 6 11 6 11 12 14 12 14 13 17 13 17 1 15 1 15 15 19 15 19 2 3 4 2 3 4 16 20 16 20 22 23 24 22 23 24 12 21 12 21 11 21 11 21 5 6 5 0.0012 180.0009 -179.9817 0.018 -179.9643 0.0422 0.0189 -179.9746 179.9616 -0.0381 -0.0511 179.9492 0.0447 -179.9117 -179.9408 0.1029 0.0553 -179.9053 -179.9592 0.0802 0.0034 -179.9953 -179.9969 0.0045 -0.0178 180.0007 179.9433 -0.0382 179.906 -61.5232 61.2726 -0.0532 118.5175 -118.6867 -0.012 179.999 179.9522 -0.0368 -60.5023 179.9502 60.4268 119.5359 -0.0117 -119.5351 -179.9743 0.0107 0.0244 -179.9906 -0.0178 179.9972 179.9639 -0.0211 179.9706 -0.0364 -0.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.57200959999983 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.506314 0.000000 6.634401 2.094143 0.000000 6.847723 2.103318 2.127989 0.000000 5.004550 7.510657 6.155636 7.163344 0.000000 2.997679 5.928293 5.098337 5.789422 2.262118 0.000000 4.044079 3.677364 2.938179 3.344980 4.098447 2.449340 0.000000 2.723735 4.717198 4.226735 4.669945 3.546210 1.394233 1.428602 0.000000 4.506745 2.402732 2.416283 2.422863 5.483176 3.704514 1.421456 2.429667 0.000000 5.159737 4.439938 3.038348 3.607271 3.621120 2.807595 1.469122 2.461324 2.583928 0.000000 1.715763 4.869287 4.975801 5.142233 4.706415 2.446726 2.467446 1.428526 2.791513 3.766459 0.000000 3.981601 2.721302 3.565656 3.251262 6.263851 4.191337 2.447335 2.803371 1.389860 3.821897 2.403734 0.000000 5.286294 5.667854 4.131828 4.949712 2.409700 2.430193 2.447236 2.804870 3.772726 1.358849 4.228874 4.893147 0.000000 5.993289 1.348435 1.341786 1.342674 6.437791 4.969135 2.579564 3.827870 1.514748 3.156399 4.284334 2.462015 4.437704 0.000000 2.673861 4.072328 4.733652 4.576159 5.947403 3.708265 2.845048 2.444334 2.432789 4.293231 1.378744 1.409109 5.083969 3.774099 0.000000 4.430159 6.371557 5.083853 5.978523 1.212657 1.443221 2.896952 2.490391 4.295485 2.478364 3.789956 5.128225 1.452180 5.269379 4.932964 0.000000 6.461100 4.441906 2.909955 3.023425 4.850889 4.266069 2.584106 3.811473 3.140853 1.489824 4.971971 4.455709 2.445283 3.112336 5.227702 3.809838 0.000000 2.555599 6.724162 6.037131 6.717068 2.460868 1.027516 3.380526 2.107090 4.520909 3.832475 2.651719 4.777870 3.355739 5.858391 4.020410 2.118738 5.281558 0.000000 4.818229 2.433955 3.883596 3.274355 7.341870 5.281421 3.446422 3.895724 2.172195 4.732181 3.378097 1.093423 5.885534 2.664574 2.147922 6.200384 5.150353 5.844607 0.000000 6.311255 6.418517 4.679766 5.520437 2.672712 3.392759 3.459560 3.893067 4.705047 2.148767 5.313371 5.900534 1.093610 5.160591 6.159989 2.147341 2.675499 4.222908 6.854435 0.000000 2.832993 4.701924 5.664405 5.364047 6.856922 4.599257 3.936470 3.441314 3.418761 5.378846 2.155570 2.171922 6.147940 4.629339 1.093389 5.906491 6.274506 4.739206 2.463023 7.226524 0.000000 6.499149 4.159638 3.086289 2.409434 5.644927 4.727979 2.765125 4.024855 2.951646 2.166508 4.954813 4.114675 3.304422 2.870153 4.983888 4.538617 1.098154 5.710149 4.675589 3.650869 5.952106 0.000000 7.075688 5.527206 3.939449 3.978392 4.859999 4.688631 3.455512 4.492392 4.181445 2.155048 5.720398 5.452653 2.584101 4.204219 6.111968 3.984341 1.103977 5.659421 6.175851 2.402189 7.151751 1.750643 0.000000 7.173055 4.186216 2.370103 2.908703 5.396032 4.945881 3.155440 4.473402 3.461207 2.172062 5.619942 4.832440 3.032124 2.980578 5.768980 4.413715 1.100319 5.972396 5.407084 3.123426 6.813902 1.786180 1.746888 0.000000 0.5829649 0.3451209 0.2329695 -14.06137 -10.16291 -10.01926 -9.99889 -9.99363 -9.96443 -9.96363 -9.95985 -9.94740 -9.94415 -9.92862 -9.90759 -9.22537 -7.05058 -7.03711 -7.03684 -1.25273 -1.14634 -1.14074 -0.99282 -0.90562 -0.85302 -0.82201 -0.77809 -0.73097 -0.71608 -0.67562 -0.64951 -0.61771 -0.59603 -0.57588 -0.55704 -0.54730 -0.54533 -0.51513 -0.49092 -0.48389 -0.45581 -0.44964 -0.43146 -0.41836 -0.41434 -0.41116 -0.40306 -0.39127 -0.38577 -0.38422 -0.37498 -0.36963 -0.36780 -0.36142 -0.35190 -0.34649 -0.34141 -0.33099 -0.30978 -0.30826 -0.28146 -0.24459 -0.22589 -0.21868 -0.11466 -0.07179 -0.05596 -0.00707 0.01500 0.04808 0.06590 0.06775 0.08398 0.09372 0.10675 0.11357 0.12973 0.13593 0.14100 0.14414 0.15517 0.16046 0.16952 0.19017 0.19848 0.20629 0.21434 0.22433 0.23265 0.23364 0.24954 0.25464 0.26309 0.26975 0.28915 0.29114 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5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 0.74382 1.22404 0.97456 1.00950 1.08941 0.92830 1.78994 1.79667 1.80227 0.22762 0.22722 0.22737 0.76855 0.85253 0.91732 0.64737 0.79678 0.94666 1.13095 0.86128 1.02817 0.89451 1.27122 1.32292 1.35406 0.39498 0.41987 0.45516 1.13094 0.86128 1.02692 0.90001 1.42300 1.26379 1.26366 0.49120 0.38401 0.39104 1.13094 0.86128 1.02676 0.90155 1.31577 1.35498 1.27893 0.42465 0.45331 0.39021 1.13242 0.85925 0.97068 0.83695 1.08900 1.29697 1.02956 0.22733 0.41376 0.35119 1.15920 0.83102 0.82823 0.76627 0.98211 0.99139 1.13180 0.13813 0.18655 0.44202 1.17425 0.81380 0.74479 0.49530 0.90291 0.91221 0.81905 -0.11461 -0.12289 0.23138 1.17433 0.81383 0.75948 0.31949 0.86560 0.91136 0.81033 -0.02165 -0.21921 0.16582 1.17422 0.81389 0.74805 0.43969 0.87608 0.92746 0.84465 -0.11015 -0.03311 0.21730 1.17441 0.81385 0.76390 0.35080 0.93285 0.89722 0.74938 -0.06014 -0.19763 0.14778 1.17429 0.81389 0.74210 0.66546 0.86243 0.88999 0.86917 0.04061 0.06911 0.26435 1.17432 0.81403 0.74967 0.56325 0.94885 0.91540 0.77260 0.17590 0.03947 0.21555 1.17431 0.81397 0.75036 0.57616 0.90567 0.94569 0.79485 0.02508 0.23541 0.23412 1.17463 0.81374 0.81981 0.28055 0.87921 0.75568 0.74433 0.10627 0.09597 0.08847 1.17434 0.81403 0.75199 0.53243 0.90640 0.94747 0.77836 -0.03738 0.14469 0.21250 1.17448 0.81398 0.79523 0.19469 0.91325 0.83476 0.77444 0.10104 0.15957 0.14953 1.17413 0.81428 0.72017 0.75610 0.92116 0.91036 0.92980 0.18421 0.19966 0.22554 0.48012 0.18197 0.51096 0.22118 0.50970 0.23041 0.51070 0.22493 0.50916 0.24136 0.50908 0.24882 0.50568 0.22285 -1.1731 1.9356 2.1263 3.1054 -122.6710 -93.5131 -106.8026 5.9204 1.2612 -2.2319 -15.0087 14.1491 0.8596 5.9204 1.2612 -2.2319 -80.6621 -52.3220 28.5095 -40.5927 30.7617 34.1242 -18.4395 -17.4485 21.3560 -12.1260 -3211.2349 -1949.9000 -301.5156 37.2897 16.6465 -152.8473 -94.0791 -45.9998 -110.1561 -877.5407 -562.8358 -413.7361 -68.2355 -5.7855 -35.9153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.57200959999983 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689399 0.000000 6.893854 2.242393 0.000000 6.892582 2.242086 2.285501 0.000000 4.972106 8.030516 6.953670 6.949767 0.000000 2.991416 6.187247 5.553754 5.551001 2.331804 0.000000 4.169164 3.818661 3.190392 3.188610 4.224065 2.471052 0.000000 2.806935 4.880681 4.517041 4.515114 3.624899 1.386744 1.451202 0.000000 4.635399 2.440037 2.461718 2.461402 5.661953 3.747212 1.447798 2.458037 0.000000 5.281318 4.629133 3.392906 3.390738 3.698868 2.816043 1.484449 2.486442 2.638543 0.000000 1.823507 4.935281 5.107417 5.106444 4.742085 2.414180 2.498627 1.425007 2.811892 3.812489 0.000000 4.084965 2.624983 3.466530 3.467411 6.396253 4.201723 2.491267 2.816353 1.411470 3.902690 2.403518 0.000000 5.305806 5.991942 4.713328 4.710308 2.431324 2.393017 2.477374 2.795234 3.854755 1.385706 4.219087 4.960783 0.000000 6.139883 1.415551 1.423187 1.422234 6.753819 5.091841 2.630997 3.899640 1.514862 3.242152 4.317768 2.448498 4.619103 0.000000 2.775151 4.024770 4.710205 4.710510 6.029362 3.703740 2.904922 2.464251 2.465197 4.383494 1.390374 1.409908 5.128274 3.782522 0.000000 4.373518 6.763406 5.745173 5.741756 1.267344 1.412282 2.957815 2.488731 4.398532 2.526522 3.753949 5.185849 1.457743 5.494368 4.946970 0.000000 6.733146 4.513231 2.916862 2.916832 4.888028 4.328162 2.662673 3.926489 3.252743 1.517829 5.151703 4.660210 2.459717 3.125454 5.469335 3.856964 0.000000 2.451722 6.958855 6.470810 6.468047 2.520418 1.027287 3.389999 2.081066 4.538853 3.843319 2.574219 4.746370 3.324207 5.960766 3.962411 2.080355 5.354682 0.000000 4.931429 2.150512 3.616211 3.618060 7.479236 5.292051 3.474626 3.906922 2.168460 4.799010 3.386919 1.090586 5.950337 2.592892 2.156288 6.259676 5.336016 5.815591 0.000000 6.335757 6.736108 5.254772 5.251809 2.661121 3.366987 3.477708 3.887666 4.775761 2.152098 5.310612 5.967929 1.093328 5.327717 6.209766 2.155965 2.625582 4.208005 6.918146 0.000000 2.906116 4.598900 5.572134 5.572953 6.906894 4.578465 3.997293 3.455220 3.454401 5.475362 2.164858 2.181800 6.185194 4.629722 1.092374 5.896529 6.546491 4.655223 2.492144 7.272578 0.000000 7.087719 4.170840 2.976487 2.193591 5.584131 4.884011 3.009246 4.337482 3.286844 2.186761 5.440622 4.655948 3.206947 2.881741 5.593425 4.533785 1.101411 5.895962 5.206282 3.394485 6.633441 0.000000 7.409931 5.587796 3.887632 3.887329 4.759771 4.739991 3.543947 4.631410 4.315866 2.150427 5.959314 5.712511 2.492996 4.214795 6.428144 3.947483 1.101423 5.736831 6.425613 2.175116 7.516608 1.779673 0.000000 7.085234 4.173039 2.195106 2.980220 5.583590 4.882435 3.008214 4.335736 3.286272 2.186352 5.438428 4.654537 3.206611 2.883812 5.591285 4.532959 1.101508 5.894194 5.205228 3.394651 6.631084 1.774421 1.779758 0.000000 0.5789041 0.3285474 0.2188923 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 37505 LenC2= 6495 LenP2D= 21856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -1311.54206271581 -1311.06165388759 0.480408828222 -1311.57797522163 -0.516321334042 -1311.79608872967 -0.218113508034 -1311.85881939102 -0.062730661349 -1311.87473236824 -0.015912977222 -1311.87640283255 -0.001670464309 -1311.87681106543 -0.000408232882 -1311.87685367177 -0.000042606335 -1311.87685718305 -0.000003511283 -1311.87700221425 -0.000145031201 -1311.87700228259 -0.000000068340 -1311.87700233448 -0.000000051889 -1311.87700256897 -0.000000234489 -1311.87700258487 -0.000000015904 -1311.87700258606 -0.000000001183 -1311.87700258611 -0.000000000054 -1311.87700258612 -0.000000000010 -1311.87700258614 -0.000000000022 -1311.87700259 19 1.307959467433e+03 -5.789457879214e+03 1.821358223109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.61524919e-01 7.61508940e-01 8.36564190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041819209 0.025957550 0.003185845 -0.031947802 0.059156229 -0.024159562 0.026799728 -0.050138315 -0.046698829 -0.029574447 -0.029663815 0.064916634 0.068427917 -0.035296363 -0.022184513 -0.020987745 -0.005414391 0.006366051 0.006253045 -0.005611416 -0.003016117 0.012044994 0.006902187 -0.001838167 -0.009947029 -0.008066215 0.000132286 -0.009651018 0.008115345 0.000605379 -0.021637015 -0.027117288 -0.005587796 -0.004675871 0.015292642 0.001482713 0.017863433 -0.007505503 -0.003966687 0.031385132 0.018742461 0.010639895 -0.013654308 0.006364648 0.003928409 -0.045227029 0.043306693 0.015546497 -0.012006699 -0.016945479 0.005558433 -0.001220932 -0.001994355 0.000235161 -0.001114291 -0.002455993 -0.003434302 -0.001301704 -0.000529705 0.002433898 0.001032228 -0.000039189 -0.000291943 -0.003188142 0.002945644 -0.000998454 0.004475371 0.001204215 -0.001113267 -0.003967026 0.002790416 -0.001741564 0.068427917 0.021969492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1311.91010101719 -1311.91018012391 -0.000079106724 -1311.91017838195 0.000001741958 -1311.91016720430 0.000011177656 -1311.91016757644 -0.000000372145 -1311.91016719417 0.000000382270 -1311.91016781779 -0.000000623617 -1311.91016783319 -0.000000015404 -1311.91016783378 -0.000000000586 -1311.91016783384 -0.000000000067 -1311.91016783387 -0.000000000022 -1311.91016783383 0.000000000037 -1311.91016783 12 1.306771294191e+03 -5.736738638452e+03 1.795657261466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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0.04049 -0.24943 0.52467 -0.30389 -0.05253 0.02602 0.40249 0.34687 0.00150 0.46804 -0.00021 -0.30500 0.21254 -0.16169 0.30914 0.02773 -0.04679 0.01905 0.20001 -0.23603 0.15261 -0.07084 0.03795 0.38302 -0.07321 -0.10665 -0.26603 0.09522 -0.46485 -0.31211 -1.01674 0.18331 -0.44589 0.09609 -0.11095 0.52866 -0.48245 0.08478 -0.15121 0.29884 0.74959 -0.14301 0.31386 1.07675 0.48231 -0.70581 0.35201 -2.34946 0.01022 -0.15634 0.89510 0.37772 -0.11836 0.00866 -0.04571 0.32329 0.03169 0.00333 0.00759 -0.01138 -0.00921 -0.06297 0.00299 0.01594 -0.01145 -0.00404 -0.00009 -0.13219 0.00533 0.05281 0.05005 -0.02215 -0.00522 0.00030 0.00098 0.03296 -0.00600 -0.00203 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 0.74384 1.22400 0.97495 1.00975 1.09119 0.93271 1.78839 1.79620 1.80266 0.22822 0.22763 0.22765 0.74257 0.84158 0.91863 0.67321 0.82520 0.96928 1.13102 0.86122 1.03133 0.90822 1.22394 1.27813 1.41043 0.39062 0.42012 0.50212 1.13103 0.86124 1.02986 0.91868 1.40600 1.30411 1.19769 0.49435 0.43602 0.38348 1.13103 0.86124 1.02986 0.91858 1.40609 1.30493 1.19706 0.49422 0.43622 0.38273 1.13253 0.85916 0.97457 0.86347 1.06038 1.28086 1.02955 0.24182 0.41983 0.38181 1.15916 0.83104 0.82901 0.75441 0.98505 0.99966 1.13692 0.10365 0.16787 0.45284 1.17432 0.81384 0.74364 0.52963 0.88516 0.90428 0.81221 -0.18007 -0.13919 0.21921 1.17433 0.81385 0.75942 0.32142 0.86246 0.91302 0.81079 -0.03616 -0.24491 0.18393 1.17426 0.81390 0.74679 0.47518 0.86384 0.92058 0.83981 -0.14633 -0.04939 0.24175 1.17447 0.81386 0.76143 0.38760 0.93633 0.88733 0.72688 -0.06048 -0.22802 0.19813 1.17442 0.81388 0.73822 0.72379 0.82249 0.87782 0.85425 0.05795 0.02665 0.26207 1.17435 0.81403 0.75067 0.58031 0.95640 0.91046 0.75842 0.15576 0.04214 0.23454 1.17437 0.81395 0.75429 0.57908 0.90455 0.94787 0.76816 0.02174 0.23201 0.24490 1.17489 0.81365 0.80747 0.41453 0.86916 0.71672 0.69072 0.10310 0.08568 0.08202 1.17436 0.81404 0.75321 0.54726 0.90172 0.96006 0.76342 -0.01766 0.13944 0.21599 1.17450 0.81403 0.79163 0.21492 0.90900 0.83739 0.75923 0.08359 0.19258 0.16844 1.17415 0.81428 0.71980 0.75872 0.91780 0.88600 0.94608 0.18840 0.18386 0.23664 0.47975 0.17686 0.51033 0.20973 0.51047 0.23567 0.50952 0.21976 0.50570 0.22795 0.51183 0.25640 0.50565 0.22812 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 Cl F F F O N C C C C C C C C C C C H H H H H H H -0.017644 -0.157144 -0.162465 -0.161964 -0.243984 -0.419610 0.236982 0.441858 0.119618 0.402464 -0.351556 -0.377074 -0.440929 0.242049 -0.251841 0.054696 -0.825718 0.343398 0.279932 0.253860 0.270715 0.266349 0.231773 0.266235 0.00000 -7.05228257e-01 9.40662844e-01 -4.59258776e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7925 2.3909 -0.0117 2.9883 -127.6448 -94.1105 -106.2548 6.8183 -0.0592 -0.0096 -18.3081 15.2262 3.0819 6.8183 -0.0592 -0.0096 -100.5885 -51.8840 0.1372 -46.2572 35.3519 -0.1916 -15.6152 -21.2062 -0.0737 0.1890 -3578.8238 -2047.5319 -187.5451 75.5794 -2.8605 -160.3477 1.6388 -1.5392 2.2758 -958.1079 -562.0892 -417.7754 1.2085 -0.5808 -49.3572 0 -1311.9101678 3.565E-9 5.453E-5 -13.6116328,11.3203003,2.2913325,5.0692556,-0.0440101,-0.0071415 C01 [X(C11H7Cl1F3N1O1)] -0.7052283 0.9406628 -0.0045926 @ 0.000012740 -0.000001840 -0.000000727 0.000044497 -0.000005880 0.000018769 0.000026013 0.000024611 0.000073168 -0.000022572 -0.000136780 0.000203232 0.000015312 0.000004546 -0.000008727 -0.000009458 -0.000030892 0.000000855 -0.000014786 0.000023515 -0.000001193 0.000015664 -0.000000406 -0.000000245 -0.000006139 -0.000033875 0.000036704 0.000045594 -0.000007567 0.000009413 -0.000040293 -0.000000660 -0.000003377 -0.000012991 -0.000007907 0.000003631 -0.000013813 -0.000005733 0.000001817 0.000012438 0.000144781 -0.000324279 0.000007755 -0.000016676 -0.000002032 -0.000040569 0.000031247 0.000017395 -0.000035632 0.000002195 -0.000055592 0.000010043 -0.000000806 -0.000003608 0.000000863 0.000006065 -0.000004619 -0.000010338 -0.000001981 0.000000204 0.000004561 0.000002092 0.000001791 0.000002908 0.000010663 0.000015732 0.000000715 0.000003324 -0.000000728 0.000007488 -0.000002036 0.000022416 254.57200959999983 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268326 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H7ClF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.57200959999983 0 1 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15629.inp" -scrdir="/scratch/" chk=000268326-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 000268326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000326 0.000074 0.006737 0.001341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.3998622501 192 448 192 66 66 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 24 24 24 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 0 254.57200959999983 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689400 0.000000 6.893854 2.242394 0.000000 6.892582 2.242086 2.285501 0.000000 4.972107 8.030517 6.953670 6.949767 0.000000 2.991416 6.187247 5.553754 5.551002 2.331804 0.000000 4.169165 3.818662 3.190393 3.188611 4.224065 2.471051 0.000000 2.806935 4.880681 4.517041 4.515114 3.624900 1.386745 1.451202 0.000000 4.635399 2.440037 2.461718 2.461402 5.661954 3.747212 1.447798 2.458037 0.000000 5.281319 4.629134 3.392906 3.390739 3.698868 2.816043 1.484449 2.486441 2.638543 0.000000 1.823507 4.935281 5.107417 5.106445 4.742086 2.414180 2.498627 1.425007 2.811893 3.812489 0.000000 4.084965 2.624983 3.466530 3.467410 6.396253 4.201722 2.491267 2.816352 1.411469 3.902689 2.403518 0.000000 5.305806 5.991942 4.713327 4.710308 2.431324 2.393017 2.477374 2.795234 3.854755 1.385706 4.219087 4.960782 0.000000 6.139883 1.415552 1.423188 1.422234 6.753819 5.091840 2.630997 3.899639 1.514861 3.242152 4.317768 2.448497 4.619102 0.000000 2.775151 4.024771 4.710205 4.710511 6.029362 3.703740 2.904922 2.464251 2.465197 4.383494 1.390374 1.409909 5.128274 3.782522 0.000000 4.373519 6.763407 5.745174 5.741757 1.267344 1.412282 2.957815 2.488731 4.398533 2.526522 3.753950 5.185849 1.457743 5.494368 4.946970 0.000000 6.733146 4.513232 2.916861 2.916833 4.888028 4.328162 2.662673 3.926488 3.252743 1.517829 5.151704 4.660210 2.459716 3.125453 5.469336 3.856964 0.000000 2.451722 6.958856 6.470809 6.468048 2.520419 1.027287 3.389998 2.081066 4.538853 3.843319 2.574219 4.746370 3.324207 5.960766 3.962410 2.080355 5.354681 0.000000 4.931430 2.150512 3.616211 3.618060 7.479236 5.292051 3.474626 3.906922 2.168460 4.799009 3.386919 1.090586 5.950337 2.592892 2.156289 6.259677 5.336015 5.815591 0.000000 6.335758 6.736109 5.254773 5.251810 2.661121 3.366987 3.477709 3.887666 4.775762 2.152099 5.310612 5.967929 1.093329 5.327716 6.209767 2.155965 2.625583 4.208005 6.918146 0.000000 2.906117 4.598900 5.572135 5.572953 6.906894 4.578464 3.997293 3.455220 3.454401 5.475361 2.164858 2.181801 6.185193 4.629722 1.092374 5.896529 6.546491 4.655223 2.492145 7.272578 0.000000 7.087719 4.170840 2.976486 2.193591 5.584131 4.884011 3.009245 4.337481 3.286843 2.186761 5.440622 4.655947 3.206946 2.881740 5.593425 4.533784 1.101411 5.895961 5.206282 3.394485 6.633440 0.000000 7.409932 5.587797 3.887632 3.887329 4.759771 4.739992 3.543947 4.631411 4.315866 2.150427 5.959315 5.712511 2.492997 4.214794 6.428145 3.947484 1.101423 5.736831 6.425613 2.175117 7.516609 1.779673 0.000000 7.085234 4.173039 2.195106 2.980220 5.583590 4.882436 3.008214 4.335736 3.286272 2.186352 5.438428 4.654537 3.206610 2.883811 5.591286 4.532959 1.101508 5.894193 5.205227 3.394652 6.631084 1.774420 1.779758 0.000000 C11H7ClF3NO 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 0 254.57200959999983 AuxInfo=1/0/N:17,12,15,13,10,9,11,16,7,8,14,1,2,3,4,6,5/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1/rA:24ClFFFO1NC3C3C3C3C3C3C3CC3C3CHHHHHHH/rB:;;;;;;s6s7;s7;s7;s1s8;s9;s10;s2s3s4s9;s11s12;s5s6s13;s10;s6;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5789040 0.3285474 0.2188923 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= 7260 NPrTT= 37505 LenC2= 6495 LenP2D= 21856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -1311.57027091546 -1310.74162692491 0.828643990546 -1311.46479020498 -0.723163280067 -1311.69883888067 -0.234048675692 -1311.90008677261 -0.201247891939 -1311.90035678062 -0.000270008009 -1311.90890511716 -0.008548336541 -1311.90988560657 -0.000980489412 -1311.90995926872 -0.000073662146 -1311.90997124364 -0.000011974917 -1311.90997303941 -0.000001795770 -1311.91012166125 -0.000148621843 -1311.91011900314 0.000002658114 -1311.91012238238 -0.000003379245 -1311.91012229802 0.000000084356 -1311.91012243494 -0.000000136910 -1311.91012244438 -0.000000009443 -1311.91012244458 -0.000000000201 -1311.91012244466 -0.000000000084 -1311.91012244465 0.000000000018 -1311.91012244 20 1.306771557230e+03 -5.736738361764e+03 1.795656819840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254479. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.11D-14 1.33D-09 XBig12= 5.69D+02 1.79D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.11D-14 1.33D-09 XBig12= 1.51D+02 2.25D+00. 72 vectors produced by pass 2 Test12= 1.11D-14 1.33D-09 XBig12= 8.14D-01 1.50D-01. 72 vectors produced by pass 3 Test12= 1.11D-14 1.33D-09 XBig12= 1.19D-03 3.51D-03. 67 vectors produced by pass 4 Test12= 1.11D-14 1.33D-09 XBig12= 3.35D-07 5.22D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.33D-09 XBig12= 4.43D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.33D-09 XBig12= 6.47D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.483 -11.810 188.441 -0.050 0.022 63.914 402.162 -75.317 418.711 -0.157 0.120 104.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.600S Thu Mar 1 15:09:00 2018 -100.74564 -24.32182 -24.31895 -24.31863 -18.74829 -14.07175 -10.17355 -10.02128 -10.01029 -10.00699 -9.98060 -9.97857 -9.96796 -9.95813 -9.95296 -9.93421 -9.90768 -9.22454 -7.05025 -7.03648 -7.03634 -1.20611 -1.12837 -1.12695 -0.96784 -0.90768 -0.84016 -0.81703 -0.77473 -0.73904 -0.72250 -0.67327 -0.65656 -0.62297 -0.59928 -0.57673 -0.55404 -0.53964 -0.53417 -0.51604 -0.48848 -0.48124 -0.45769 -0.44944 -0.43119 -0.41093 -0.41005 -0.40865 -0.40211 -0.39159 -0.38538 -0.38122 -0.37545 -0.37118 -0.36908 -0.35941 -0.35677 -0.34527 -0.34065 -0.33256 -0.31195 -0.30943 -0.28859 -0.25178 -0.22375 -0.22124 -0.12283 -0.08161 -0.06118 -0.05530 0.00066 0.00727 0.02670 0.04880 0.06425 0.07905 0.10038 0.10150 0.10523 0.12149 0.12620 0.13134 0.15344 0.15619 0.17152 0.17885 0.18702 0.19240 0.20136 0.21905 0.22493 0.23167 0.24393 0.24950 0.25803 0.25836 0.28262 0.28577 0.29287 0.30266 0.30492 0.31487 0.32243 0.32704 0.34580 0.35320 0.35562 0.36196 0.37906 0.38182 0.38336 0.39739 0.40198 0.42444 0.42585 0.44471 0.45466 0.46822 0.47908 0.50580 0.51849 0.53675 0.54224 0.56405 0.58071 0.60832 0.61212 0.62493 0.65221 0.66587 0.68372 0.71503 0.73273 0.74522 0.75657 0.76747 0.77501 0.80826 0.81779 0.84511 0.86593 0.86956 0.88167 0.90030 0.93428 0.94217 0.94797 0.96448 0.98077 0.99303 1.01540 1.03303 1.06444 1.07290 1.09480 1.11527 1.13377 1.14329 1.15718 1.18881 1.19790 1.21282 1.25322 1.31968 1.34818 1.39292 1.42661 1.70199 1.75869 1.89883 2.17450 5.83837 5.87315 5.89349 8.80701 22.19332 22.38195 22.45160 22.51042 22.54333 22.58326 22.61864 22.63371 22.66306 22.71162 22.74233 31.46818 41.55946 52.88454 52.94744 53.04710 217.71255 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 Cl F F F O N C C C C C C C C C C C H H H H H H H -0.017670 -0.157112 -0.162603 -0.162103 -0.243987 -0.419667 0.236459 0.441797 0.119695 0.402497 -0.351446 -0.376985 -0.441023 0.242683 -0.251744 0.054761 -0.825500 0.343403 0.279918 0.253909 0.270709 0.266205 0.231711 0.266093 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 Cl F F F O N C C C C C C C C C C C -0.017670 -0.157112 -0.162603 -0.162103 -0.243987 -0.076264 0.236459 0.441797 0.119695 0.402497 -0.351446 -0.097067 -0.187115 0.242683 0.018965 0.054761 -0.061490 0.00000 4.49800015e-01 -1.08603194e+00 -1.56743436e-03 1.86483204e+02 -1.18104770e+01 1.88440771e+02 -4.99145392e-02 2.23935759e-02 6.39138604e+01 -14.9748 -7.8728 -0.0027 -0.0024 -0.0021 3.4747 14.9808 57.9419 78.2175 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 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 9.5761 57.9300 78.2023 132.0568 166.4885 166.8393 187.3262 197.8647 255.7828 258.8502 297.9167 311.3436 324.4808 353.4100 365.9696 415.6549 457.1812 478.5022 493.6274 516.7998 533.9347 541.8706 586.4557 600.3187 632.1723 650.0217 672.9833 696.9222 759.3411 783.7959 810.5580 824.9643 884.2755 904.1924 950.4480 962.7949 976.0652 992.9374 1030.6087 1051.0422 1070.3406 1111.5266 1186.2557 1220.6206 1224.4084 1280.4349 1299.6386 1351.4571 1377.6460 1394.2333 1411.4834 1418.4055 1473.2446 1478.9030 1487.1492 1545.8722 1584.0648 1594.0856 1660.7369 3018.8254 3111.7212 3115.3024 3175.6469 3179.8755 3203.0776 3474.2934 6.0239 8.2561 5.0845 6.6711 13.0877 3.0368 17.9856 6.2006 12.9648 1.3791 5.8144 15.5780 4.9917 5.7143 7.6126 9.0570 4.4437 7.3841 6.9503 7.7811 6.9991 8.1840 3.5092 4.8099 5.7847 13.1509 2.8041 6.3896 2.3099 2.4452 7.4636 1.3564 1.4679 7.8840 1.4751 3.2505 6.8286 5.6388 3.6240 1.5539 2.2384 3.6182 2.1180 1.9786 2.4489 2.9271 2.5735 2.6997 3.5785 2.4923 1.5876 3.0467 1.0457 2.4543 1.2076 5.6338 5.9510 7.1872 5.6049 1.0367 1.0994 1.0970 1.0923 1.0908 1.0954 1.0763 0.0003 0.0163 0.0183 0.0685 0.2137 0.0498 0.3719 0.1430 0.4998 0.0544 0.3041 0.8897 0.3097 0.4205 0.6007 0.9219 0.5472 0.9961 0.9978 1.2244 1.1756 1.4158 0.7111 1.0213 1.3621 3.2739 0.7483 1.8285 0.7847 0.8851 2.8891 0.5439 0.6763 3.7977 0.7851 1.7753 3.8330 3.2755 2.2679 1.0114 1.5109 2.6338 1.7560 1.7369 2.1631 2.8275 2.5610 2.9052 4.0015 2.8545 1.8636 3.6114 1.3373 3.1627 1.5736 7.9324 8.7980 10.7605 9.1079 5.5663 6.2719 6.2725 6.4900 6.4984 6.6213 7.6546 4.0594 0.8599 0.1058 0.4078 1.3904 0.2035 0.8602 1.5171 2.6822 0.0024 7.8316 0.0535 2.9661 9.8257 0.0022 3.4127 0.0097 11.5599 1.6125 3.8891 13.6139 9.0064 0.0975 14.5423 0.7603 0.8250 14.8555 6.8473 31.2586 34.3257 13.7183 83.1621 20.2114 66.2172 26.3166 23.7438 174.8609 153.2028 66.9268 10.9729 46.5167 89.8765 103.6820 4.4738 47.7258 176.9540 27.5001 13.5837 67.6127 16.2824 5.2426 46.8982 12.9421 1.5643 25.4498 16.1486 116.0976 0.1745 469.2933 12.9680 9.5062 2.6006 2.5329 0.1516 1.6855 63.9217 17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.22 0.12 -0.08 0.05 -0.12 0.08 0.05 0.00 0.00 0.26 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.35 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.17 0.14 0.05 -0.44 0.00 0.00 -0.39 -0.14 -0.05 -0.44 0.00 0.00 0.18 0.00 0.00 -0.19 0.10 0.25 0.23 -0.10 -0.25 0.23 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 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