Gaussian 09 GINC-KIMIK2064 CBGUSER 000182965 EM64L-G09RevD.01 16-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 419.0134095999998 0 1 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21734.inp" -scrdir="/scratch/" chk=000182965.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 000182965 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 35 35 35 35 32 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 16 17 18 20 21 22 23 23 23 17 18 20 21 12 16 19 19 19 15 14 15 24 13 16 13 15 19 17 18 23 21 20 22 22 25 26 27 28 1.6999 1.7069 1.7106 1.7096 1.7248 1.782 1.3434 1.3441 1.3362 1.2082 1.4258 1.4139 1.0248 1.4046 1.3194 1.3735 1.4801 1.5062 1.4113 1.4114 1.4661 1.4023 1.3995 1.3973 1.3969 1.0932 1.1031 1.1042 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 12 14 14 15 13 5 5 13 11 11 12 10 10 17 9 9 10 5 5 11 1 1 14 2 2 14 6 6 6 7 7 8 3 3 18 4 4 17 20 20 21 16 16 16 26 26 27 5 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 15 24 24 16 13 15 15 12 19 19 17 18 18 10 12 12 11 23 23 14 21 21 14 20 20 7 8 13 8 13 13 18 22 22 17 22 22 21 25 25 26 27 28 27 28 28 90.2886 122.7104 116.5161 120.6934 111.9032 109.9861 119.293 130.6045 115.4077 118.1397 126.451 121.1565 119.8929 118.9197 123.2944 124.2022 112.4843 112.4005 120.345 127.2538 120.161 120.0537 119.7762 119.9334 119.9443 120.1223 104.1062 104.2481 113.5598 104.6231 112.8094 116.2757 119.4318 119.4096 121.1579 119.3133 119.3032 121.3798 118.616 120.6802 120.7036 112.5103 112.167 111.3759 107.5161 106.5596 106.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 16 16 12 12 15 15 24 24 14 14 24 24 16 16 13 13 5 5 15 15 5 5 13 13 11 11 11 12 12 12 10 10 18 18 10 10 17 17 5 5 5 11 11 11 1 1 14 14 2 2 14 14 3 3 18 18 4 4 17 17 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 16 16 14 14 14 14 15 15 15 15 13 13 16 16 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 13 15 11 23 17 18 17 18 9 12 9 12 12 19 5 23 11 19 11 19 9 10 9 10 6 7 8 6 7 8 1 21 1 21 2 20 2 20 26 27 28 26 27 28 4 22 4 22 3 22 3 22 21 25 21 25 20 25 20 25 1.076 177.5638 -0.7575 179.5273 -49.0651 132.9796 134.1724 -43.7829 -10.5011 171.0303 166.1299 -12.3387 0.6549 -179.7696 0.2136 179.9048 -1.2146 179.2508 -177.1793 3.2861 -59.4966 118.9557 116.1545 -65.3932 146.1368 -95.7105 25.1577 -34.34 83.8128 -155.319 -1.03 -179.9351 176.9448 -1.9603 -0.9642 179.0639 -178.9652 1.063 -58.1705 63.2048 -177.7426 122.1603 -116.4644 2.5882 1.8831 -177.42 -179.2106 1.4863 0.0737 -179.6181 -179.9545 0.3537 179.4511 -0.4215 -0.857 179.2703 -179.371 0.5016 -0.0679 179.8047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 14196 NPrTT= 69871 LenC2= 11010 LenP2D= 32919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00939 0.01110 0.01377 0.01419 0.01478 0.01577 0.01692 0.01771 0.01895 0.01956 0.02019 0.02060 0.02076 0.02109 0.02115 0.02127 0.02251 0.03676 0.04114 0.04937 0.07431 0.07694 0.10016 0.11207 0.15246 0.15707 0.15891 0.15998 0.16030 0.16382 0.22381 0.22889 0.23017 0.24436 0.24656 0.24907 0.24974 0.24994 0.24996 0.24998 0.25015 0.25027 0.25077 0.25293 0.25319 0.25959 0.27302 0.30449 0.32188 0.32701 0.32925 0.33223 0.33339 0.34394 0.34565 0.34677 0.34920 0.35368 0.35849 0.36122 0.41161 0.41497 0.42436 0.42907 0.43374 0.43811 0.44284 0.44989 0.45860 0.47097 0.50504 0.53074 0.54371 0.57561 0.58567 0.70050 0.96713 RFO step: Lambda=-4.42451294D-07. 1 2 3 0.00156491 0.00000218 0.00000000 0.00000085 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.39045 3.41245 3.40934 3.40953 3.40148 3.46720 2.67636 2.73993 2.62319 2.38969 2.68486 2.64054 1.93955 2.63880 2.50585 2.64533 2.82639 2.84250 2.68888 2.68843 2.82837 2.66815 2.66231 2.65885 2.65904 2.06421 2.08774 2.08831 2.08080 1.53445 2.13953 2.04658 2.07810 1.95717 1.91057 2.01336 2.35831 2.03517 2.04374 2.20393 2.12606 2.08469 2.07197 2.15000 2.10509 2.02784 1.98724 2.11223 2.18369 2.09110 2.10052 2.09058 2.06962 2.10810 2.10542 1.83085 1.87593 1.97007 1.85085 1.94103 1.98468 2.11522 2.06610 2.10176 2.11138 2.05788 2.11369 2.08166 2.10080 2.10069 1.94748 1.94467 1.89892 1.87688 1.89881 1.89595 0.01596 3.11795 -0.01441 3.13495 -1.05492 2.11984 2.29694 -0.81148 -0.05826 3.10761 2.86943 -0.24789 0.00493 -3.11029 0.00842 -3.14131 -0.01573 3.09674 -3.10659 0.00588 -0.37592 2.74206 2.71274 -0.45246 2.16471 -2.06615 0.02172 -0.94763 1.10470 -3.09062 -0.06835 3.12078 3.04031 -0.05375 -0.01594 3.13533 -3.12539 0.02588 -1.01901 1.07918 -3.11415 2.13127 -2.05372 0.03613 0.06728 -3.05101 -3.12211 0.04278 0.00909 -3.11754 3.14079 0.01416 3.13008 -0.00249 -0.02606 3.12456 -3.12146 0.01111 -0.00247 3.13010 -0.00002 0.00004 0.00002 0.00002 0.00003 -0.00006 0.00009 -0.00015 0.00004 -0.00014 -0.00010 0.00002 0.00002 0.00000 0.00005 -0.00012 -0.00012 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00009 -0.00011 0.00003 0.00014 -0.00017 -0.00002 0.00003 -0.00001 0.00010 0.00006 -0.00016 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 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 0.00003 0.00003 0.00000 0.00002 -0.00009 0.00024 -0.00007 -0.00003 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00007 -0.00003 -0.00008 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00005 0.00004 0.00007 0.00008 0.00017 -0.00024 -0.00004 0.00012 -0.00008 -0.00002 0.00006 -0.00003 0.00002 0.00008 -0.00011 -0.00007 -0.00006 0.00013 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00004 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00019 0.00001 0.00010 0.00009 0.00013 0.00013 -0.00013 -0.00013 -0.00022 0.00018 0.00005 0.00045 -0.00018 -0.00012 0.00002 0.00002 0.00025 0.00018 -0.00001 -0.00008 0.00000 -0.00039 0.00027 -0.00011 0.00036 0.00038 0.00035 0.00043 0.00045 0.00042 -0.00009 -0.00005 -0.00009 -0.00005 0.00005 0.00003 0.00006 0.00003 0.00016 0.00015 0.00014 0.00016 0.00014 0.00013 0.00007 0.00008 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00019 0.00009 0.00005 0.00002 0.00029 -0.00080 0.00040 -0.00042 0.00023 -0.00021 -0.00018 0.00007 0.00001 0.00008 0.00023 -0.00008 0.00007 -0.00006 -0.00005 0.00012 0.00012 0.00011 -0.00012 0.00010 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00035 -0.00027 -0.00004 -0.00028 -0.00013 -0.00001 0.00017 0.00010 0.00014 -0.00024 -0.00003 -0.00001 0.00004 0.00025 0.00019 -0.00048 0.00031 0.00019 -0.00049 0.00003 0.00004 -0.00008 -0.00001 0.00002 -0.00002 0.00008 -0.00015 -0.00011 0.00042 -0.00024 0.00003 0.00006 -0.00010 0.00004 0.00001 -0.00008 0.00007 -0.00007 -0.00001 0.00008 -0.00008 0.00013 -0.00013 -0.00001 0.00002 0.00008 -0.00118 -0.00040 0.00200 0.00111 0.00115 0.00124 0.00096 0.00106 -0.00155 -0.00010 -0.00139 0.00006 0.00129 0.00130 -0.00222 -0.00128 0.00026 0.00026 -0.00073 -0.00073 -0.00135 -0.00276 -0.00032 -0.00173 -0.00071 -0.00084 -0.00044 -0.00071 -0.00084 -0.00045 -0.00004 0.00008 -0.00013 -0.00001 -0.00014 -0.00013 -0.00005 -0.00003 -0.00089 -0.00087 -0.00078 -0.00189 -0.00188 -0.00178 0.00014 0.00013 0.00002 0.00001 0.00005 0.00011 0.00004 0.00010 -0.00005 0.00005 -0.00010 -0.00001 0.00004 -0.00006 0.00005 -0.00004 -0.00017 0.00012 0.00006 0.00004 0.00020 -0.00055 0.00033 -0.00045 0.00024 -0.00024 -0.00022 0.00009 0.00001 0.00007 0.00016 -0.00011 0.00000 -0.00005 -0.00005 0.00010 0.00010 0.00007 -0.00015 0.00010 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00031 -0.00023 0.00000 -0.00021 -0.00005 0.00015 -0.00006 0.00006 0.00026 -0.00032 -0.00006 0.00005 0.00001 0.00027 0.00028 -0.00059 0.00024 0.00013 -0.00036 0.00001 0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00005 -0.00019 -0.00006 0.00037 -0.00020 0.00006 0.00005 -0.00010 0.00005 -0.00001 -0.00008 0.00008 -0.00009 0.00000 0.00009 -0.00009 0.00010 -0.00011 0.00000 0.00003 0.00008 -0.00137 -0.00040 0.00210 0.00120 0.00128 0.00137 0.00083 0.00093 -0.00176 0.00008 -0.00134 0.00050 0.00111 0.00118 -0.00220 -0.00126 0.00051 0.00045 -0.00074 -0.00081 -0.00136 -0.00315 -0.00005 -0.00184 -0.00035 -0.00046 -0.00009 -0.00028 -0.00040 -0.00003 -0.00013 0.00003 -0.00023 -0.00007 -0.00009 -0.00010 0.00001 0.00000 -0.00073 -0.00072 -0.00063 -0.00174 -0.00173 -0.00164 0.00021 0.00021 0.00005 0.00005 0.00004 0.00009 0.00005 0.00010 -0.00007 0.00002 -0.00012 -0.00003 0.00005 -0.00005 0.00005 -0.00004 3.39028 3.41257 3.40940 3.40957 3.40168 3.46665 2.67669 2.73949 2.62343 2.38945 2.68464 2.64062 1.93955 2.63887 2.50600 2.64522 2.82639 2.84245 2.68882 2.68852 2.82847 2.66822 2.66216 2.65895 2.65902 2.06418 2.08773 2.08831 2.08079 1.53444 2.13984 2.04635 2.07810 1.95696 1.91052 2.01352 2.35825 2.03523 2.04400 2.20361 2.12600 2.08474 2.07198 2.15027 2.10537 2.02725 1.98748 2.11236 2.18333 2.09111 2.10056 2.09052 2.06959 2.10812 2.10543 1.83090 1.87574 1.97001 1.85122 1.94083 1.98475 2.11527 2.06601 2.10182 2.11137 2.05781 2.11378 2.08157 2.10080 2.10078 1.94739 1.94477 1.89881 1.87688 1.89884 1.89603 0.01459 3.11755 -0.01231 3.13615 -1.05365 2.12121 2.29777 -0.81055 -0.06002 3.10769 2.86809 -0.24738 0.00604 -3.10911 0.00622 3.14061 -0.01522 3.09719 -3.10734 0.00507 -0.37728 2.73891 2.71269 -0.45430 2.16436 -2.06661 0.02163 -0.94791 1.10430 -3.09065 -0.06848 3.12081 3.04008 -0.05382 -0.01602 3.13523 -3.12538 0.02587 -1.01974 1.07846 -3.11478 2.12953 -2.05545 0.03449 0.06749 -3.05081 -3.12206 0.04283 0.00913 -3.11745 3.14084 0.01426 3.13001 -0.00247 -0.02618 3.12453 -3.12141 0.01106 -0.00242 3.13005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000044 0.005638 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.604978e-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 R26 R27 R28 R29 1 2 3 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 16 17 18 20 21 22 23 23 23 17 18 20 21 12 16 19 19 19 15 14 15 24 13 16 13 15 19 17 18 23 21 20 22 22 25 26 27 28 1.7941 1.8058 1.8041 1.8042 1.8 1.8348 1.4163 1.4499 1.3881 1.2646 1.4208 1.3973 1.0264 1.3964 1.326 1.3998 1.4957 1.5042 1.4229 1.4227 1.4967 1.4119 1.4088 1.407 1.4071 1.0923 1.1048 1.1051 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 12 14 14 15 13 5 5 13 11 11 12 10 10 17 9 9 10 5 5 11 1 1 14 2 2 14 6 6 6 7 7 8 3 3 18 4 4 17 20 20 21 16 16 16 26 26 27 5 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 15 24 24 16 13 15 15 12 19 19 17 18 18 10 12 12 11 23 23 14 21 21 14 20 20 7 8 13 8 13 13 18 22 22 17 22 22 21 25 25 26 27 28 27 28 28 87.9174 122.586 117.2604 119.0663 112.1376 109.4674 115.3572 135.1211 116.6069 117.0975 126.2759 121.8143 119.4439 118.7152 123.186 120.6129 116.1864 113.8604 121.0218 125.1162 119.8113 120.351 119.7812 118.5805 120.7853 120.6318 104.9002 107.4828 112.8767 106.0461 111.2128 113.7139 121.1933 118.3791 120.4222 120.9733 117.9081 121.1057 119.2704 120.3669 120.3606 111.5824 111.4216 108.8001 107.5371 108.7937 108.6301 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 16 16 12 12 15 15 24 24 14 14 24 24 16 16 13 13 5 5 15 15 5 5 13 13 11 11 11 12 12 12 10 10 18 18 10 10 17 17 5 5 5 11 11 11 1 1 14 14 2 2 14 14 3 3 18 18 4 4 17 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 16 16 14 14 14 14 15 15 15 15 13 13 16 16 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 13 15 11 23 17 18 17 18 9 12 9 12 12 19 5 23 11 19 11 19 9 10 9 10 6 7 8 6 7 8 1 21 1 21 2 20 2 20 26 27 28 26 27 28 4 22 4 22 3 22 3 22 21 25 21 25 20 25 20 0.9144 178.6453 -0.8259 179.6194 -60.4427 121.458 131.605 -46.4943 -3.338 178.0531 164.4061 -14.2028 0.2823 -178.2067 0.4826 180.0161 -0.9011 177.4303 -177.9946 0.3368 -21.5387 157.1086 155.4287 -25.9241 124.0287 -118.3814 1.2445 -54.2954 63.2944 -177.0797 -3.9159 178.8076 174.1968 -3.0796 -0.9132 179.6411 -179.0716 1.4827 -58.3851 61.8325 -178.4276 122.1127 -117.6697 2.0702 3.855 -174.8102 -178.8834 2.4513 0.5207 -178.6221 179.9541 0.8113 179.3404 -0.1425 -1.4931 179.0241 -178.8465 0.6364 -0.1416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0134095999998 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397855 0.000000 6.205793 3.092076 0.000000 3.091059 6.206979 5.366152 0.000000 5.600697 5.703190 8.417494 8.329016 0.000000 2.874532 6.014416 7.798245 5.773541 4.580763 0.000000 4.454716 5.492416 7.675315 7.009245 4.693474 2.119300 0.000000 4.983511 7.336685 9.487187 7.850260 4.898991 2.115090 2.121014 0.000000 2.820341 4.749418 6.489167 5.219980 3.279397 3.645888 4.770391 5.262919 0.000000 3.013561 2.983722 5.142965 5.159510 3.752263 3.219665 3.385136 4.760623 2.309599 0.000000 5.842497 6.759222 9.468976 8.846121 2.589977 3.592223 3.257196 2.811016 4.622618 4.450424 0.000000 4.078944 4.956278 7.472805 6.917248 1.724819 2.943741 3.247353 3.681284 2.379259 2.406393 2.348448 0.000000 4.478085 5.758035 8.275534 7.452994 2.545802 2.385578 2.375909 2.415761 3.510934 3.186832 1.404637 1.373542 0.000000 2.700439 2.703626 4.005076 4.002368 5.061614 3.959741 4.329968 5.773867 2.861071 1.425849 5.833089 3.757185 4.515169 0.000000 2.994802 4.144852 6.290393 5.588741 2.768406 3.022125 3.717244 4.480871 1.208154 1.413922 3.789681 1.480148 2.593031 2.492214 0.000000 6.422467 6.829780 9.655971 9.366984 1.781964 4.592062 4.362021 4.102870 4.629287 4.760284 1.319362 2.486234 2.257514 6.168471 3.934439 0.000000 1.699942 4.005533 4.507004 2.690077 5.847674 3.883693 4.801510 5.930185 3.065868 2.471246 6.447694 4.420697 5.058455 1.411301 3.085148 6.898157 0.000000 4.000402 1.706855 2.690282 4.500193 5.901689 5.253386 5.253480 6.938297 4.008616 2.455812 6.840549 4.812697 5.611809 1.411398 3.642646 7.077352 2.431115 0.000000 4.057046 6.040313 8.239672 6.949689 4.023766 1.343394 1.344091 1.336160 4.125494 3.429974 2.497465 2.571708 1.506221 4.497255 3.233657 3.648513 4.792210 5.650304 0.000000 4.495485 2.693801 1.710648 3.976268 7.222324 6.222271 6.371302 8.030100 4.989081 3.736644 8.165510 6.107332 6.889186 2.435793 4.835533 8.435606 2.796403 1.399475 6.790808 0.000000 2.691426 4.497376 3.978126 1.709615 7.175467 5.139196 6.017772 7.195286 4.269733 3.746554 7.845952 5.806274 6.454601 2.433869 4.432283 8.287727 1.402262 2.790585 6.110552 2.402755 0.000000 3.997408 4.000154 2.688156 2.685451 7.791313 6.193863 6.720249 8.161373 5.110389 4.256561 8.622527 6.541113 7.266352 2.830853 5.170822 8.985114 2.440795 2.436069 7.006291 1.397282 1.396868 0.000000 7.862172 7.993228 10.911247 10.806602 2.822159 5.986958 5.643779 5.217215 5.937062 6.157659 2.496403 3.917632 3.682312 7.566304 5.327233 1.466100 8.337301 8.399392 4.981393 9.772517 9.719558 10.380889 0.000000 3.843498 2.752102 5.278418 5.926949 3.811727 3.435585 2.939030 4.613675 3.207078 1.024774 4.215711 2.560784 3.083789 2.094729 2.128039 4.580702 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3.276300 2.742296 2.660197 4.102111 4.475825 4.814979 6.325396 0.000000 4.960171 4.975605 2.889608 2.878517 8.903413 7.671923 7.629701 9.524582 6.074044 5.359000 9.853485 7.669718 8.492113 3.938535 6.231126 10.181821 3.443451 3.434611 8.268836 2.174114 2.174140 1.092331 11.618821 5.891376 0.000000 8.569035 8.295486 11.320215 11.455009 3.154209 6.670676 6.348094 5.824165 6.141876 6.778389 3.244004 4.441366 4.324928 8.099622 5.761562 2.162677 8.916202 8.836517 5.645215 10.180201 10.239910 10.820959 1.104786 6.682612 11.878773 0.000000 8.082178 8.966750 11.835021 11.122654 3.178448 6.340439 6.638564 5.753193 6.032169 6.906266 3.219210 4.450775 4.310614 8.210591 5.766921 2.160908 8.778157 9.181215 5.606511 10.488368 10.132111 10.921124 1.105087 6.947412 11.975740 1.782564 0.000000 8.552551 8.745889 11.826559 11.645843 3.828762 6.017132 5.954308 4.824917 6.672394 6.955012 2.614973 4.603634 3.984445 8.354411 6.079249 2.124810 9.103597 9.209309 5.021625 10.589198 10.494597 11.176913 1.101113 6.730646 12.262002 1.793549 1.791958 0.000000 0.2709275 0.1006045 0.0905342 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= 261 261 261 261 261 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 14196 NPrTT= 69871 LenC2= 10916 LenP2D= 32533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 259 259 259 259 260 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3180.86779736388 -3180.56633427584 0.301463088041 -3180.97866105960 -0.412326783760 -3181.16704500840 -0.188383948793 -3181.25275995289 -0.085714944498 -3181.26813836293 -0.015378410038 -3181.27101994172 -0.002881578783 -3181.27147956285 -0.000459621131 -3181.27152281356 -0.000043250713 -3181.27152946253 -0.000006648970 -3181.27164676931 -0.000117306784 -3181.27164969475 -0.000002925434 -3181.27164697290 0.000002721850 -3181.27165107236 -0.000004099457 -3181.27165124789 -0.000000175530 -3181.27165125026 -0.000000002373 -3181.27165125069 -0.000000000432 -3181.27165125062 0.000000000067 -3181.27165125049 0.000000000137 -3181.27165125 19 3.172957215305e+03 -1.311054701961e+04 3.967162055292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257166 IEndB= 257166 NGot= 402653184 MDV= 402491339 LenX= 402491339 LenY= 402412498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71943909e-01 -1.57775077e+00 3.29859189e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 16 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.028184357 0.034392175 -0.017802234 0.015816951 -0.041876100 0.024717923 -0.038368045 -0.023963527 0.019152621 -0.015851584 0.039665025 -0.023291303 -0.004569950 -0.038898518 -0.025741061 -0.042345281 0.026766054 -0.046380726 -0.031600570 -0.022755487 0.066471178 0.062952514 0.025118685 0.004088262 -0.017822828 0.001407831 -0.071354024 -0.004778528 0.006051540 -0.001104810 0.000740044 0.011599388 0.006966111 -0.010171278 0.012025602 0.004622853 0.021043278 0.007014132 0.010047823 0.007412161 -0.004057056 0.000482783 0.004710532 -0.008155297 0.069865550 -0.001585008 0.012009044 0.006141668 -0.018879831 -0.021369994 0.011896896 -0.003893147 0.031112471 -0.018254858 0.010830962 -0.029424008 -0.019588716 0.018404798 0.017773457 -0.012453719 0.002868864 -0.025461031 0.014235216 -0.002823610 0.001149514 -0.000716180 0.024233759 -0.008376241 0.003681786 0.003662112 -0.000524426 -0.002183485 0.000608091 -0.000133826 0.000202306 -0.001712085 -0.001686320 -0.000799455 -0.001286243 -0.000938396 -0.001581675 -0.005780435 0.001535309 -0.001320728 0.071354024 0.023117451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3181.32246320860 -3181.32254022756 -0.000077018960 -3181.32253992839 0.000000299167 -3181.32290903296 -0.000369104576 -3181.32291010187 -0.000001068905 -3181.32290883272 0.000001269151 -3181.32291291502 -0.000004082298 -3181.32291321213 -0.000000297114 -3181.32291321375 -0.000000001624 -3181.32291321449 -0.000000000739 -3181.32291321445 0.000000000039 -3181.32291321449 -0.000000000034 -3181.32291321 12 3.170992865308e+03 -1.296942741325e+04 3.897753075320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257166 IEndB= 257166 NGot= 402653184 MDV= 402491339 LenX= 402491339 LenY= 402412498 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 -100.741568 -100.734175 -100.731268 -100.730918 -88.164242 -24.328638 -24.326066 -24.323800 -18.771412 -14.071260 -14.051352 -10.181415 -10.051075 -10.012018 -10.010567 -10.009279 -10.008623 -10.008250 -10.007030 -10.004484 -9.997335 -9.961285 -9.935498 -9.220359 -9.213043 -9.210146 -9.209760 -7.765303 -7.046607 -7.039391 -7.036493 -7.036262 -7.032260 -7.031621 -7.024885 -7.024254 -7.022010 -7.021567 -7.021330 -7.020799 -5.786905 -5.782260 -5.777448 -1.212485 -1.138527 -1.129464 -0.989460 -0.939434 -0.906096 -0.862550 -0.840419 -0.808588 -0.800268 -0.784146 -0.771966 -0.769160 -0.714318 -0.702611 -0.682393 -0.662998 -0.627428 -0.595161 -0.582518 -0.564000 -0.553835 -0.547761 -0.538499 -0.523470 -0.511302 -0.494690 -0.478940 -0.463345 -0.435368 -0.432583 -0.425540 -0.419242 -0.414294 -0.412971 -0.410239 -0.405510 -0.397311 -0.390638 -0.388681 -0.387928 -0.379554 -0.377600 -0.370631 -0.366876 -0.365957 -0.360275 -0.358370 -0.334339 -0.314924 -0.313164 -0.302205 -0.297140 -0.291922 -0.287490 -0.281208 -0.274821 -0.272238 -0.263912 -0.243467 -0.239053 -0.237856 -0.133557 -0.088572 -0.085678 -0.079899 -0.066194 -0.054731 -0.048254 -0.026376 -0.024594 0.003720 0.016691 0.017879 0.033330 0.050280 0.067043 0.079886 0.086911 0.118807 0.123760 0.125170 0.135189 0.150311 0.151218 0.154020 0.159988 0.187701 0.198442 0.204304 0.211178 0.214986 0.228610 0.235455 0.237694 0.241382 0.257031 0.273456 0.277088 0.288889 0.296424 0.308944 0.312866 0.315283 0.319953 0.323012 0.326731 0.333867 0.339143 0.342975 0.351733 0.352715 0.360902 0.365143 0.375006 0.382555 0.397929 0.411466 0.413632 0.421807 0.444587 0.450578 0.455972 0.463150 0.475668 0.485307 0.488302 0.490506 0.499025 0.506123 0.528821 0.529454 0.535373 0.552315 0.566503 0.571021 0.581008 0.601248 0.614153 0.618894 0.632835 0.644753 0.650041 0.660044 0.661408 0.675060 0.694429 0.699723 0.708501 0.717634 0.724484 0.739179 0.767848 0.771010 0.779666 0.802704 0.803629 0.814843 0.822473 0.856967 0.864244 0.869240 0.877202 0.889247 0.914305 0.923125 0.930711 0.949945 0.953904 0.974977 0.995826 1.001971 1.009902 1.028648 1.033193 1.066701 1.074802 1.086755 1.088919 1.106319 1.128768 1.148555 1.172724 1.178447 1.220436 1.255529 1.282501 1.325382 1.405444 1.483176 1.678699 1.772926 1.883619 2.178917 5.047781 5.080599 5.186631 5.831282 5.834620 5.841931 5.846135 5.861064 5.866491 5.877517 5.883402 5.889841 5.899261 5.934833 5.961603 7.411432 8.694788 8.794850 8.891718 8.924758 22.192108 22.267372 22.390295 22.432649 22.492241 22.528968 22.557203 22.594138 22.619271 22.620147 22.654944 22.742161 31.488861 31.498461 41.537244 52.878421 52.932674 53.043084 191.672669 217.586849 217.700228 217.805246 217.844904 137.016844 137.016848 137.016844 137.016773 121.095782 37.165985 37.167159 37.166639 29.116928 22.044109 22.045418 15.964846 15.956731 15.955372 15.955067 15.955799 15.955551 15.955184 15.955541 15.953044 15.953035 15.953752 15.955408 21.398458 21.398315 21.398304 21.398457 18.392712 20.478830 20.478536 20.478519 20.478381 20.498025 20.498362 20.498030 20.498350 20.497989 20.498170 20.498364 20.498516 17.455266 17.460960 17.470154 3.297409 3.860895 3.883667 2.421483 1.865782 2.035652 1.996305 2.396439 2.686572 2.867550 2.151444 2.266968 2.180276 2.171908 1.822111 2.508378 2.132131 2.157197 1.972101 1.877869 2.048183 1.993080 1.747148 2.593038 2.551900 1.804930 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22398 0.97530 1.00891 1.09850 0.92336 1.79356 1.79705 1.79639 0.22768 0.22768 0.22764 0.81061 0.85167 0.84427 0.74434 0.83278 0.81744 0.74385 1.22399 0.97506 1.00949 1.09621 0.92143 1.80158 1.79406 1.79144 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0.73881 0.73089 0.90732 0.83091 0.84474 0.07416 0.16758 0.16142 1.17426 0.81404 0.76138 0.32060 0.86263 0.87274 0.88022 0.07910 -0.01376 0.04861 1.17431 0.81404 0.75772 0.25586 0.82907 0.86918 0.88774 -0.11753 -0.10793 -0.17730 1.17449 0.81394 0.78785 0.23719 0.87885 0.77439 0.84451 0.03489 0.12843 0.05129 1.17459 0.81397 0.78031 0.49464 0.88188 0.83035 0.79824 0.02232 0.13638 0.16839 1.17440 0.81387 0.73532 0.72068 0.86323 0.84366 0.85216 0.00587 0.13853 0.12794 1.17440 0.81389 0.73425 0.73651 0.91588 0.81984 0.82390 0.06757 0.14187 0.11128 1.17486 0.81369 0.80892 0.39143 0.69868 0.81348 0.77321 0.06720 0.09353 0.08932 1.17442 0.81396 0.74114 0.65743 0.85299 0.85616 0.84875 -0.10978 0.14888 0.09386 1.17443 0.81394 0.74128 0.66503 0.91527 0.82119 0.81824 -0.08135 0.13617 0.08764 1.17434 0.81404 0.75172 0.53021 0.95463 0.82850 0.84404 0.16894 0.12455 0.06380 1.17416 0.81435 0.72472 0.71779 0.86825 0.92885 0.95077 0.13730 0.19096 0.21285 0.47850 0.16478 0.50480 0.20444 0.50354 0.24670 0.50315 0.24434 0.50297 0.22647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S F F F O N N C C C C C C C C C C C C H H H H H 0.054990 0.032038 0.015813 0.016722 0.368354 -0.145357 -0.186074 -0.116432 -0.206538 -0.500713 -0.013416 -0.444064 0.200185 0.814852 0.274161 -0.101074 -0.275666 -0.339393 0.275678 -0.077801 -0.091819 -0.254772 -0.719989 0.356722 0.290764 0.249762 0.252517 0.270554 0.00000 7.67077110e-01 -9.16265411e-01 1.33014069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9497 -2.3289 0.0338 3.0375 -142.3784 -162.4046 -174.8413 -17.7091 -9.1018 -0.9827 17.4964 -2.5298 -14.9665 -17.7091 -9.1018 -0.9827 289.2744 61.8856 -15.7713 124.1451 -35.6270 -62.6476 86.2682 30.8474 -8.2314 3.6238 -9666.9184 -2204.7542 -2381.6595 312.3223 -159.6198 680.2643 309.6142 -44.4065 279.1699 -1974.5832 -2200.6078 -757.6327 155.7162 -36.9143 248.6792 0 -3181.3229132 5.847E-9 5.849E-5 13.0081256,-1.8808688,-11.1272568,-13.1663047,-6.7669315,-0.7306464 C01 [X(C12H5Cl4F3N2O1S1)] 0.7670771 -0.9162654 0.0133014 @ -0.000008245 0.000008556 0.000035668 0.000014547 -0.000024218 0.000023219 -0.000016343 -0.000009826 0.000004035 -0.000006106 0.000016764 -0.000012526 0.000069384 -0.000046867 0.000059863 -0.000034341 0.000072701 -0.000027714 0.000063814 0.000026175 -0.000138357 0.000028808 0.000030431 0.000017760 0.000051862 -0.000006855 0.000143170 -0.000028921 -0.000003059 0.000021710 0.000016697 -0.000049584 0.000099525 -0.000069919 0.000131581 0.000025313 -0.000004170 -0.000033826 0.000001957 0.000099629 -0.000018495 0.000028937 0.000011155 0.000026972 -0.000211244 -0.000105286 0.000003546 -0.000146622 0.000011478 -0.000001951 -0.000021052 -0.000085241 0.000053505 -0.000042363 -0.000115214 -0.000173381 0.000098947 0.000104552 -0.000006562 -0.000000549 0.000019028 -0.000042386 0.000059532 -0.000030278 0.000032979 -0.000032371 0.000048673 0.000015808 -0.000009822 -0.000015465 -0.000007900 0.000025866 -0.000000867 -0.000000278 0.000004759 -0.000007916 0.000007019 0.000005064 -0.000006066 -0.000011125 -0.000007820 -0.000005251 0.000010275 -0.000004886 419.0134095999998 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000182965 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H5Cl4F3N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.0134095999998 0 1 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22459.inp" -scrdir="/scratch/" chk=000182965-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182965 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 35 35 35 35 32 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000069 0.088029 0.029538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2719.3586059381 280 632 280 105 105 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0134095999998 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558090 0.000000 6.418078 3.267536 0.000000 3.248702 6.418115 5.504805 0.000000 5.565565 6.066767 8.746206 8.336358 0.000000 3.971204 5.570475 7.863561 6.877765 4.711053 0.000000 5.224009 4.160882 6.971430 7.681926 4.755281 2.272465 0.000000 6.159951 6.394162 9.176562 9.054092 4.980213 2.261409 2.267554 0.000000 3.155708 4.626928 6.467164 5.433107 3.001307 4.453384 4.784559 5.872032 0.000000 3.085108 3.005295 5.257748 5.289037 4.035880 3.143390 2.906231 4.597912 2.342214 0.000000 6.238401 6.517962 9.508614 9.300910 2.663276 3.507714 3.474378 2.698799 4.729753 4.505044 0.000000 4.318463 4.834600 7.531958 7.173842 1.799984 3.093416 3.145211 3.756306 2.400505 2.456419 2.379163 0.000000 5.005303 5.364875 8.231986 7.992067 2.622786 2.434077 2.437842 2.422595 3.731221 3.155353 1.396393 1.399849 0.000000 2.789604 2.782591 4.131842 4.125997 5.231606 4.145940 4.009596 5.827633 2.858783 1.420766 5.919267 3.796390 4.562633 0.000000 3.231246 4.011250 6.305270 5.794478 2.789772 3.404198 3.522380 4.705792 1.264567 1.397312 3.850177 1.495659 2.676521 2.471727 0.000000 6.584005 6.915881 9.868189 9.594180 1.834763 4.542528 4.530772 4.021572 4.558180 4.937735 1.326036 2.523147 2.259164 6.307590 3.972237 0.000000 1.794148 4.104991 4.628334 2.805506 5.888668 4.540806 5.016004 6.546636 3.167349 2.484882 6.687441 4.541413 5.340031 1.422892 3.160696 7.041452 0.000000 4.103055 1.805789 2.805821 4.612358 6.140905 5.218837 4.547164 6.638102 3.923613 2.455546 6.821615 4.791454 5.505960 1.422654 3.563083 7.208218 2.448209 0.000000 4.952672 5.267137 8.003861 7.827252 4.100343 1.416270 1.449910 1.388135 4.545766 3.224565 2.475078 2.591109 1.504185 4.488464 3.353358 3.640409 5.236510 5.367436 0.000000 4.615401 2.801767 1.804147 4.074599 7.403024 6.368540 5.847152 7.923510 4.917854 3.749570 8.198012 6.110531 6.865467 2.459918 4.785000 8.562463 2.824524 1.408833 6.670560 0.000000 2.787927 4.614256 4.079211 1.804244 7.184706 5.841269 6.224995 7.858301 4.324138 3.764671 8.087081 5.911689 6.734490 2.452319 4.485231 8.417957 1.411926 2.808578 6.574238 2.428082 0.000000 4.103490 4.113070 2.765440 2.758949 7.861476 6.646041 6.586888 8.475498 5.084494 4.266716 8.762121 6.588793 7.401242 2.846236 5.163377 9.102953 2.454841 2.443756 7.201912 1.407003 1.407106 0.000000 7.973369 8.255137 11.252141 10.994441 2.904650 5.902648 5.876211 5.082589 5.850292 6.416641 2.506361 3.993782 3.701419 7.773826 5.401703 1.496710 8.493522 8.641822 4.974704 9.993678 9.860044 10.546936 0.000000 3.878648 2.780765 5.412866 6.052537 4.290414 2.849215 1.992199 3.951565 3.232969 1.026365 4.220209 2.608571 2.885899 2.099485 2.097472 4.855089 3.276300 2.742296 2.660197 4.102111 4.475825 4.814979 6.325396 0.000000 4.960171 4.975605 2.889608 2.878517 8.903412 7.671923 7.629701 9.524582 6.074043 5.359000 9.853485 7.669718 8.492114 3.938535 6.231127 10.181821 3.443451 3.434611 8.268836 2.174115 2.174140 1.092331 11.618821 5.891376 0.000000 8.569036 8.295486 11.320215 11.455009 3.154209 6.670676 6.348094 5.824166 6.141876 6.778388 3.244005 4.441367 4.324928 8.099622 5.761562 2.162677 8.916202 8.836517 5.645215 10.180201 10.239910 10.820959 1.104786 6.682613 11.878773 0.000000 8.082178 8.966750 11.835022 11.122654 3.178448 6.340440 6.638564 5.753194 6.032169 6.906266 3.219211 4.450776 4.310614 8.210592 5.766921 2.160909 8.778157 9.181215 5.606511 10.488368 10.132111 10.921124 1.105088 6.947412 11.975740 1.782565 0.000000 8.552552 8.745889 11.826559 11.645843 3.828762 6.017132 5.954308 4.824918 6.672394 6.955012 2.614973 4.603635 3.984444 8.354411 6.079248 2.124810 9.103597 9.209309 5.021625 10.589198 10.494596 11.176913 1.101113 6.730646 12.262002 1.793549 1.791958 0.000000 C12H5Cl4F3N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.0134095999998 AuxInfo=1/0/N:23,22,16,20,21,18,17,14,12,13,15,19,3,4,2,1,6,7,8,11,10,9,5/E:(4,5)(6,7)(13,14)(15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,22.1/rA:28ClClClClSFFFO1NN2C3C3C3C3C3C3C3CC3C3C3CHHHHH/rB:;;;;;;;;;;s5;s11s12;s10;s9s10s12;s5s11;s1s14;s2s14;s6s7s8s13;s3s18;s4s17;s20s21;s16;s10;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2709275 0.1006045 0.0905342 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= 14196 NPrTT= 69871 LenC2= 10916 LenP2D= 32533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3180.92035964873 -3180.35497495900 0.565384689732 -3180.94459011523 -0.589615156228 -3181.21438345767 -0.269793342446 -3181.27985138509 -0.065467927422 -3181.31841944610 -0.038568061009 -3181.32197530901 -0.003555862906 -3181.32249952083 -0.000524211817 -3181.32253944185 -0.000039921026 -3181.32254526166 -0.000005819811 -3181.32286083277 -0.000315571110 -3181.32286388805 -0.000003055275 -3181.32286010591 0.000003782142 -3181.32286494475 -0.000004838841 -3181.32286512949 -0.000000184746 -3181.32286513560 -0.000000006105 -3181.32286513589 -0.000000000296 -3181.32286513590 -0.000000000011 -3181.32286513595 -0.000000000044 -3181.32286514 19 3.170992944130e+03 -1.296942764654e+04 3.897753231341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257614 IEndB= 257614 NGot= 402653184 MDV= 402490891 LenX= 402490891 LenY= 402412050 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.11D-14 1.15D-09 XBig12= 5.87D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.11D-14 1.15D-09 XBig12= 1.45D+02 1.81D+00. 84 vectors produced by pass 2 Test12= 2.11D-14 1.15D-09 XBig12= 1.06D+00 1.41D-01. 84 vectors produced by pass 3 Test12= 2.11D-14 1.15D-09 XBig12= 2.25D-03 5.24D-03. 82 vectors produced by pass 4 Test12= 2.11D-14 1.15D-09 XBig12= 1.30D-06 1.07D-04. 37 vectors produced by pass 5 Test12= 2.11D-14 1.15D-09 XBig12= 1.79D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 2.11D-14 1.15D-09 XBig12= 4.18D-14 3.22D-08. 1 vectors produced by pass 7 Test12= 2.11D-14 1.15D-09 XBig12= 1.89D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 459 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.768 0.163 202.590 -8.824 -0.908 139.606 500.137 -8.598 408.230 16.478 -26.787 302.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3319.800S 2017-10-16T10:58:08.000+02:00 -100.74155 -100.73417 -100.73127 -100.73092 -88.16424 -24.32865 -24.32606 -24.32378 -18.77141 -14.07125 -14.05136 -10.18142 -10.05107 -10.01202 -10.01056 -10.00928 -10.00862 -10.00825 -10.00703 -10.00450 -9.99734 -9.96128 -9.93550 -9.22035 -9.21304 -9.21015 -9.20976 -7.76531 -7.04659 -7.03939 -7.03650 -7.03626 -7.03225 -7.03161 -7.02488 -7.02425 -7.02202 -7.02157 -7.02134 -7.02080 -5.78691 -5.78226 -5.77745 -1.21248 -1.13853 -1.12946 -0.98946 -0.93944 -0.90609 -0.86255 -0.84042 -0.80859 -0.80027 -0.78415 -0.77197 -0.76916 -0.71432 -0.70262 -0.68239 -0.66300 -0.62743 -0.59516 -0.58252 -0.56400 -0.55384 -0.54776 -0.53850 -0.52347 -0.51130 -0.49469 -0.47894 -0.46335 -0.43537 -0.43258 -0.42554 -0.41924 -0.41429 -0.41296 -0.41023 -0.40551 -0.39731 -0.39064 -0.38868 -0.38793 -0.37955 -0.37760 -0.37063 -0.36688 -0.36595 -0.36027 -0.35837 -0.33434 -0.31492 -0.31316 -0.30220 -0.29714 -0.29192 -0.28749 -0.28121 -0.27482 -0.27224 -0.26392 -0.24347 -0.23905 -0.23785 -0.13356 -0.08857 -0.08568 -0.07990 -0.06620 -0.05473 -0.04825 -0.02637 -0.02459 0.00372 0.01669 0.01788 0.03332 0.05028 0.06704 0.07989 0.08691 0.11881 0.12376 0.12517 0.13520 0.15031 0.15125 0.15404 0.16001 0.18775 0.19853 0.20436 0.21122 0.21498 0.22861 0.23550 0.23775 0.24139 0.25705 0.27349 0.27710 0.28890 0.29641 0.30895 0.31290 0.31530 0.31995 0.32303 0.32675 0.33386 0.33916 0.34300 0.35173 0.35277 0.36093 0.36515 0.37501 0.38258 0.39792 0.41147 0.41363 0.42179 0.44461 0.45056 0.45596 0.46316 0.47568 0.48532 0.48831 0.49047 0.49902 0.50611 0.52882 0.52946 0.53537 0.55231 0.56650 0.57102 0.58101 0.60126 0.61415 0.61889 0.63284 0.64473 0.65004 0.66004 0.66138 0.67503 0.69442 0.69974 0.70849 0.71763 0.72448 0.73917 0.76784 0.77101 0.77967 0.80269 0.80362 0.81482 0.82246 0.85698 0.86421 0.86924 0.87721 0.88923 0.91431 0.92314 0.93069 0.94996 0.95391 0.97498 0.99582 1.00197 1.00992 1.02862 1.03319 1.06669 1.07482 1.08673 1.08893 1.10636 1.12879 1.14854 1.17273 1.17844 1.22052 1.25552 1.28251 1.32539 1.40545 1.48320 1.67870 1.77291 1.88362 2.17891 5.04781 5.08060 5.18666 5.83128 5.83465 5.84191 5.84616 5.86107 5.86651 5.87752 5.88339 5.88984 5.89926 5.93485 5.96158 7.41145 8.69478 8.79484 8.89171 8.92474 22.19211 22.26737 22.39029 22.43265 22.49224 22.52897 22.55720 22.59414 22.61927 22.62015 22.65494 22.74216 31.48885 31.49847 41.53725 52.87843 52.93267 53.04309 191.67267 217.58685 217.70023 217.80525 217.84490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S F F F O N N C C C C C C C C C C C C H H H H H 0.054947 0.031978 0.015809 0.016722 0.368315 -0.145381 -0.186084 -0.116428 -0.206559 -0.500724 -0.013411 -0.443866 0.200005 0.814894 0.274154 -0.101075 -0.275574 -0.339391 0.275731 -0.077708 -0.091854 -0.254779 -0.719993 0.356679 0.290762 0.249761 0.252518 0.270553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl S F F F O N N C C C C C C C C C C C C 0.054947 0.031978 0.015809 0.016722 0.368315 -0.145381 -0.186084 -0.116428 -0.206559 -0.144046 -0.013411 -0.443866 0.200005 0.814894 0.274154 -0.101075 -0.275574 -0.339391 0.275731 -0.077708 -0.091854 0.035983 0.052839 0.00000 9.16658247e-01 -4.15491633e-01 -6.44561494e-01 3.01768162e+02 1.63232384e-01 2.02590087e+02 -8.82353763e+00 -9.07763484e-01 1.39606354e+02 -3.3240 -1.3189 -0.0018 0.0013 0.0017 1.2843 13.5124 22.7512 32.2578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4210 22.7270 32.2494 48.9389 63.3079 71.1308 74.3710 90.3214 103.6565 122.6026 125.7444 147.5742 163.6659 185.0583 198.3477 203.7564 225.7795 257.2248 292.6601 297.3094 303.5399 316.2512 318.9760 324.4439 331.9387 335.6412 368.2182 422.8327 461.1314 481.2975 498.5409 527.3497 529.1695 548.6998 580.0285 587.4388 591.0022 603.9617 629.6915 639.0510 653.1255 683.0619 717.0327 735.2880 813.4217 831.8572 840.7293 856.1128 922.8535 937.0250 969.3343 1020.2973 1036.4165 1061.2135 1082.4105 1144.4744 1151.2017 1161.6255 1219.1562 1249.1938 1316.3792 1342.8276 1381.3315 1398.6743 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