Gaussian 09 GINC-KIMIK2032 CBGUSER 000176519 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.4714999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,8,7,14,16,1,2,3,6,4,5/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClClO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;;s7;s7;s8s9;s8s10;s4s8;s5s6;s13;s1s2s3s14;s9;s10;s11;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6572.inp" -scrdir="/scratch/" chk=000176519.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176519 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 13 14 7 14 21 9 10 11 12 13 11 17 12 18 19 20 15 16 22 23 24 1.7786 1.7785 1.7823 1.2472 1.2289 1.3951 1.4063 1.018 1.395 1.3949 1.3949 1.3949 1.4543 1.3948 1.0871 1.3949 1.0806 1.0854 1.0869 1.5249 1.5268 1.093 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 6 6 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 4 4 8 5 5 6 13 13 13 22 22 23 1 1 1 2 2 3 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 15 15 15 15 15 15 16 16 16 16 16 16 14 21 21 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 8 15 15 6 16 16 22 23 24 23 24 24 2 3 14 3 14 14 128.6432 115.2632 116.0936 119.9831 120.0199 119.997 120.0073 120.0022 119.9905 120.0065 120.7459 119.2476 119.996 124.4316 115.5724 119.9927 122.4021 117.6052 120.0005 121.2947 118.7048 121.4497 118.2718 120.2784 125.2172 121.9379 112.8449 110.2387 110.2325 109.0763 111.259 107.9819 107.9717 110.9785 109.1248 108.86 109.1262 108.8626 109.8776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 7 7 21 21 6 6 10 10 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 17 17 7 7 18 18 4 4 4 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 10 9 10 5 16 5 16 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 4 15 4 15 8 19 8 19 8 20 8 20 22 23 24 22 23 24 1 2 3 1 2 3 -179.9301 0.0225 0.0419 179.9944 -0.0351 179.9932 179.9932 0.0215 179.9621 -0.0328 0.0095 -179.9854 -179.9526 0.0438 0.0 179.9964 0.0095 179.9802 -179.9503 0.0204 0.0 -179.9946 179.9598 -0.0348 179.9755 0.0054 0.0156 -179.9544 -0.0142 -179.9863 179.9807 0.0086 -0.0047 179.99 179.9986 -0.0067 -118.3666 118.4208 0.0352 61.6044 -61.6082 -179.9938 -119.9732 118.9286 -0.5239 59.9995 -61.0986 179.4488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 7750 NPrTT= 38032 LenC2= 6414 LenP2D= 20304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00432 0.00660 0.01358 0.01413 0.01733 0.01909 0.02052 0.02113 0.02144 0.02150 0.02157 0.02159 0.02173 0.02192 0.03491 0.03712 0.06740 0.07296 0.08051 0.11037 0.12947 0.14935 0.15603 0.15925 0.15994 0.16006 0.16042 0.16203 0.16333 0.20490 0.20743 0.21378 0.22223 0.23036 0.23988 0.24516 0.24672 0.25115 0.25179 0.26198 0.27202 0.27582 0.28761 0.29576 0.32348 0.34430 0.34485 0.34763 0.35126 0.35181 0.35343 0.35906 0.37364 0.39373 0.42219 0.42962 0.44381 0.44525 0.45566 0.46222 0.46549 0.48433 0.55893 0.83721 0.91867 RFO step: Lambda=-9.99575987D-09. 1 2 0.00025945 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.58937 3.53388 3.46133 2.39298 2.37501 2.68884 2.60707 1.93883 2.68650 2.68785 2.68516 2.68557 2.84026 2.65436 2.07349 2.65474 2.06162 2.06829 2.06937 2.88294 2.96604 2.09024 2.09026 2.07914 2.22741 2.02597 2.02957 2.03844 2.15126 2.09349 2.06870 2.14146 2.07303 2.09805 2.09285 2.09228 2.07778 2.09308 2.11232 2.10423 2.10212 2.07683 2.12412 2.05611 2.10295 2.10297 2.10544 2.07477 2.20859 2.08244 1.99066 1.93891 1.94026 1.90180 1.87629 1.90293 1.90300 1.87967 1.89196 1.96832 1.91789 1.87555 1.92962 -3.13823 0.00134 0.02781 -3.11580 -0.03238 3.04974 3.08472 -0.11635 3.13919 -0.00104 -0.00045 -3.14068 -3.13925 0.00472 0.00026 -3.13896 -0.00039 3.14069 3.14137 -0.00073 0.00020 3.14112 -3.14155 -0.00064 -3.13661 0.00607 0.00515 -3.13535 0.00052 -3.14057 3.14075 -0.00033 -0.00014 -3.14104 3.13905 -0.00185 -2.09359 2.10091 0.00320 1.04691 -1.04177 -3.13949 -2.68596 1.52840 -0.56464 0.51043 -1.55840 2.63175 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00005 0.00007 0.00006 0.00008 0.00003 0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00010 0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00003 -0.00043 -0.00060 -0.00036 -0.00053 0.00005 0.00011 -0.00002 0.00004 -0.00013 -0.00009 0.00003 0.00007 0.00015 0.00017 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00004 0.00005 0.00003 0.00004 -0.00008 -0.00007 -0.00006 -0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 0.00008 0.00004 0.00005 0.00008 0.00004 0.00004 -0.00002 -0.00005 -0.00001 -0.00008 -0.00010 -0.00006 0.00003 -0.00001 0.00013 0.00002 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00008 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00003 0.00006 -0.00003 -0.00038 -0.00052 -0.00030 -0.00044 0.00008 0.00013 0.00000 0.00004 -0.00010 -0.00006 0.00004 0.00007 0.00012 0.00012 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00005 0.00004 0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00009 0.00008 0.00006 0.00008 0.00007 0.00006 -0.00002 -0.00004 -0.00002 -0.00006 -0.00008 -0.00006 3.58940 3.53387 3.46146 2.39301 2.37496 2.68881 2.60709 1.93883 2.68653 2.68787 2.68521 2.68558 2.84023 2.65435 2.07350 2.65476 2.06163 2.06829 2.06938 2.88296 2.96605 2.09026 2.09027 2.07914 2.22738 2.02601 2.02956 2.03846 2.15126 2.09347 2.06867 2.14146 2.07305 2.09806 2.09281 2.09231 2.07779 2.09309 2.11231 2.10424 2.10210 2.07685 2.12413 2.05611 2.10294 2.10298 2.10543 2.07478 2.20861 2.08250 1.99059 1.93890 1.94030 1.90179 1.87628 1.90292 1.90299 1.87968 1.89200 1.96827 1.91786 1.87561 1.92959 -3.13861 0.00082 0.02752 -3.11624 -0.03230 3.04987 3.08472 -0.11630 3.13910 -0.00110 -0.00041 -3.14061 -3.13913 0.00484 0.00023 -3.13898 -0.00042 3.14064 3.14135 -0.00077 0.00025 3.14117 -3.14152 -0.00059 -3.13666 0.00603 0.00511 -3.13539 0.00051 -3.14056 3.14071 -0.00036 -0.00015 -3.14106 3.13903 -0.00187 -2.09350 2.10099 0.00326 1.04699 -1.04170 -3.13943 -2.68598 1.52836 -0.56466 0.51036 -1.55848 2.63168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001042 0.000259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157238e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 13 14 7 14 21 9 10 11 12 13 11 17 12 18 19 20 15 16 22 23 24 1.8994 1.87 1.8317 1.2663 1.2568 1.4229 1.3796 1.026 1.4216 1.4224 1.4209 1.4211 1.503 1.4046 1.0972 1.4048 1.091 1.0945 1.0951 1.5256 1.5696 1.1061 1.1061 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 6 6 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 4 4 8 5 5 6 13 13 13 22 22 23 1 1 1 2 2 3 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 15 15 15 15 15 15 16 16 16 16 16 16 14 21 21 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 8 15 15 6 16 16 22 23 24 23 24 24 2 3 14 3 14 14 127.6212 116.0795 116.2857 116.7939 123.2579 119.9481 118.5276 122.6968 118.7756 120.2096 119.9115 119.8788 119.0478 119.9248 121.0272 120.5636 120.4428 118.9936 121.7032 117.8066 120.4902 120.4913 120.6331 118.8756 126.5428 119.3152 114.0567 111.0915 111.1686 108.965 107.5035 109.0296 109.0337 107.697 108.4014 112.7763 109.8868 107.4612 110.5591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 21 21 7 7 21 21 6 6 10 10 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 17 17 7 7 18 18 4 4 4 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 9 10 9 10 5 16 5 16 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 4 15 4 15 8 19 8 19 8 20 8 20 22 23 24 22 23 24 1 2 3 1 2 -179.8073 0.0769 1.5937 -178.5221 -1.8552 174.7374 176.7414 -6.6661 179.8625 -0.0597 -0.0257 -179.9479 -179.8659 0.2702 0.0148 -179.8491 -0.0223 179.9481 179.9874 -0.0421 0.0116 179.9729 -179.9978 -0.0365 -179.7147 0.3478 0.295 -179.6424 0.0296 -179.9413 179.9518 -0.0191 -0.008 -179.9683 179.8544 -0.1059 -119.9538 120.3735 0.1833 59.9836 -59.6891 -179.8793 -153.8942 87.5711 -32.3513 29.2452 -89.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.4714999999999 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0.000000 3.004211 3.459211 4.000164 6.487819 2.355343 0.000000 4.353583 4.677548 5.263325 5.081323 2.999000 1.422874 0.000000 7.108737 7.346810 7.990715 2.407078 5.365209 4.263568 2.842482 0.000000 4.887828 5.565715 6.399308 4.860886 4.395516 2.422664 1.421633 2.453935 0.000000 5.463052 5.370682 5.703038 4.238688 2.922571 2.503482 1.422351 2.468105 2.462319 0.000000 6.284334 6.842822 7.667866 3.703562 5.392551 3.720470 2.450210 1.420927 1.404628 2.838514 0.000000 6.732836 6.681357 7.097010 2.833865 4.279861 3.764085 2.436597 1.421140 2.814156 1.404830 2.442841 0.000000 8.596052 8.798488 9.448886 1.266313 6.746484 5.766377 4.344734 1.503000 3.848054 3.824185 2.566198 2.516959 0.000000 2.894751 2.778859 2.799584 7.275044 1.256801 1.379602 2.514846 5.257150 3.744584 3.046599 4.953688 4.446107 6.731651 0.000000 9.286162 9.702726 10.512313 2.428926 7.967394 6.654708 5.282036 2.607872 4.415151 5.075567 3.010567 3.900403 1.525586 7.777796 0.000000 1.899412 1.870049 1.831657 8.794658 2.444326 2.476331 3.857685 6.685565 4.858250 4.591212 6.190569 5.979240 8.180461 1.569563 9.124668 0.000000 4.450417 5.469538 6.445587 5.831984 4.897553 2.629616 2.186479 3.446634 1.097243 3.456008 2.170827 3.911398 4.734283 4.007163 5.046849 4.810067 0.000000 5.508069 5.114560 5.161455 4.893051 2.214828 2.757756 2.182083 3.458656 3.450117 1.090962 3.929456 2.178005 4.694655 2.768171 6.041950 4.321366 4.356293 0.000000 6.880662 7.609675 8.548714 4.061914 6.421875 4.581058 3.435553 2.189274 2.158991 3.932922 1.094493 3.442452 2.805843 5.885292 2.648304 7.009817 2.481759 5.023831 0.000000 7.628538 7.384708 7.660157 2.469662 4.737555 4.670849 3.436778 2.161190 3.908945 2.175738 3.424960 1.095065 2.678297 5.147698 4.195806 6.710833 5.006175 2.522804 4.336104 0.000000 2.398000 3.442744 4.196823 7.109470 3.223141 1.025984 2.088243 4.769956 2.538832 3.390962 3.940693 4.524767 6.254536 2.051731 6.949835 2.530000 2.293071 3.766439 4.613107 5.508455 0.000000 9.174940 9.456554 10.571389 3.158199 8.092087 6.619294 5.311476 2.908238 4.320603 5.281490 2.984064 4.241459 2.182976 7.799849 1.106109 9.061200 4.820646 6.286103 2.439980 4.666783 6.822506 0.000000 9.054087 9.818856 10.454558 3.161320 8.089050 6.617843 5.309663 2.907364 4.314598 5.283366 2.976740 4.244598 2.183953 7.801258 1.106118 9.087502 4.812455 6.288961 2.426477 4.672628 6.812658 1.784078 0.000000 10.361690 10.711068 11.489935 2.528866 8.864332 7.684723 6.290800 3.515745 5.494767 5.945254 4.091408 4.667311 2.151494 8.759876 1.100236 10.145475 6.146765 6.843917 3.739982 4.745736 8.022175 1.796554 1.796607 0.000000 0.9854396 0.1415462 0.1344610 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= 188 188 188 188 188 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 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 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= 7750 NPrTT= 38032 LenC2= 6353 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1969.86553737671 -1967.40932104087 2.456216335841 -1969.43361010826 -2.024289067388 -1970.13222017271 -0.698610064447 -1970.11371478438 0.018505388328 -1970.20004792061 -0.086333136230 -1970.22036789657 -0.020319975965 -1970.22273013310 -0.002362236527 -1970.22312127370 -0.000391140595 -1970.22314803673 -0.000026763029 -1970.22315963568 -0.000011598954 -1970.22339493380 -0.000235298118 -1970.22339404066 0.000000893136 -1970.22339542056 -0.000001379901 -1970.22339544651 -0.000000025944 -1970.22339555098 -0.000000104470 -1970.22339555723 -0.000000006251 -1970.22339555741 -0.000000000182 -1970.22339555743 -0.000000000022 -1970.22339555747 -0.000000000043 -1970.22339556 20 1.964713733867e+03 -7.418633222504e+03 2.102484218866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 983040000 MDV= 780883953 LenX= 780883953 LenY= 780843512 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31297945e-01 2.14421734e+00 -4.32315589e-04 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005438038 0.026095815 0.033200978 0.005417405 0.025415213 -0.033489632 0.019529010 -0.021590919 0.000240057 -0.009763370 -0.031165539 0.000013279 -0.004618578 -0.035165135 -0.000061524 0.023809288 0.002365292 -0.000134111 0.011414515 -0.012202863 -0.000101047 -0.008491469 0.005168277 -0.000012443 -0.003501328 0.015100409 0.000022398 -0.016354705 -0.024797858 0.000031161 0.012216176 0.013751347 -0.000011507 0.011235197 -0.006870041 0.000033077 -0.022670388 0.012874137 -0.000055520 -0.025864011 0.028064922 0.000137967 -0.000023242 -0.005179870 0.000111615 -0.004435240 -0.017386471 0.000116083 0.003929625 0.005847746 -0.000000980 0.011052558 0.000316872 -0.000004347 -0.005615327 0.002373430 0.000008599 -0.006342025 -0.002237301 -0.000003666 0.002820311 0.005370838 0.000048728 0.001865539 0.008612195 -0.003658497 0.001847628 0.008578177 0.003578131 -0.002895607 -0.003338673 -0.000008800 0.035165135 0.013093364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1970.24374238456 -1970.24379276016 -0.000050375600 -1970.24379271345 0.000000046708 -1970.24393963114 -0.000146917693 -1970.24393888019 0.000000750955 -1970.24393992025 -0.000001040063 -1970.24394001995 -0.000000099704 -1970.24394010636 -0.000000086411 -1970.24394010812 -0.000000001754 -1970.24394010823 -0.000000000111 -1970.24394010823 0.000000000003 -1970.24394010828 -0.000000000051 -1970.24394011 12 1.963583328516e+03 -7.350814060021e+03 2.069324503885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 983040000 MDV= 780883953 LenX= 780883953 LenY= 780843512 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74388 1.22396 0.97504 1.01092 1.09378 0.91413 1.80236 1.78629 1.79777 0.22727 0.22904 0.22781 0.91843 0.70890 0.85907 0.95497 0.62830 0.83561 0.74388 1.22395 0.97505 1.01106 1.09735 0.91140 1.80212 1.80246 1.78164 0.22734 0.22714 0.22944 0.91572 0.92215 0.64949 0.93138 0.92031 0.50957 0.74388 1.22395 0.97508 1.01075 1.10107 0.90412 1.79325 1.79378 1.79929 0.22794 0.22790 0.22734 0.80414 0.81068 0.88237 0.74179 0.72556 0.84202 1.13255 0.85914 0.97756 0.86726 1.30721 1.10463 0.94878 0.41576 0.25414 0.35366 1.13256 0.85911 0.98103 0.86102 1.30486 1.03733 1.02395 0.41867 0.20174 0.36675 1.15913 0.83111 0.82562 0.74129 0.97153 1.00757 1.14548 0.12028 0.15878 0.46065 1.17441 0.81408 0.76877 0.30828 0.80139 0.95990 0.80242 -0.10275 -0.22588 0.19217 1.17437 0.81392 0.75380 0.46785 0.90293 0.91442 0.78643 -0.07669 -0.28032 0.22522 1.17433 0.81407 0.74602 0.56538 0.92451 0.91462 0.79172 0.14521 0.12928 0.25542 1.17434 0.81404 0.75049 0.57044 0.93867 0.92615 0.76283 0.05495 0.11867 0.23196 1.17439 0.81398 0.75305 0.57199 0.92657 0.93652 0.74563 0.04878 0.11249 0.23632 1.17441 0.81396 0.75542 0.58356 0.92595 0.95432 0.72052 0.07032 0.14520 0.21075 1.17466 0.81385 0.79375 0.34265 0.91656 0.87087 0.66250 0.06844 0.05783 0.17646 1.17448 0.81421 0.78655 0.18272 0.86305 0.85810 0.77412 -0.05766 0.03355 0.15319 1.17419 0.81427 0.72590 0.71941 0.91949 0.89999 0.91928 0.23214 0.18613 0.19867 1.17494 0.81350 0.71262 1.09294 0.86770 0.74831 0.74711 0.19974 0.21222 0.17995 0.51432 0.25513 0.50564 0.18673 0.51639 0.23669 0.50798 0.20907 0.48531 0.18921 0.50465 0.25740 0.50473 0.25780 0.50548 0.23002 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 Cl Cl O O N C C C C C C C C C C H H H H H H H H 0.062480 0.118530 0.165071 -0.220692 -0.187023 -0.421453 0.507200 0.318073 -0.460569 -0.342555 -0.319733 -0.354399 0.122441 0.417695 -0.789458 -0.749034 0.230548 0.307627 0.246918 0.282946 0.325476 0.237949 0.237465 0.264496 0.00000 -8.74747910e-02 2.09062906e+00 2.69721962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2223 5.3138 0.6856 5.3625 -126.7096 -112.2957 -114.6257 -10.3993 -0.5637 0.1008 -8.8326 5.5813 3.2513 -10.3993 -0.5637 0.1008 -246.1546 -15.3461 8.7700 -88.9053 61.2289 16.6195 -83.0649 -11.7990 8.5442 -1.2407 -9047.1219 -911.7079 -454.7792 -481.7102 1.1033 -62.3915 -17.2545 0.4393 -30.9940 -1684.7408 -1516.4351 -234.8449 -37.3235 16.1448 -21.5198 0 -1970.2439401 4.52E-9 1.286E-5 -6.5668157,4.1495778,2.417238,-7.7316067,-0.4191283,0.0749541 C01 [X(C10H8Cl3N1O2)] -0.0874748 2.0906291 0.269722 @ -0.000008511 0.000013445 0.000012988 0.000005067 0.000000247 0.000001142 0.000014599 -0.000020003 0.000009083 -0.000009263 -0.000013029 -0.000006256 0.000004024 0.000042811 0.000003081 -0.000007368 0.000013219 -0.000002941 0.000021720 -0.000000507 0.000012354 -0.000027109 -0.000019704 -0.000004005 -0.000021533 0.000005686 0.000003952 0.000007982 -0.000000398 -0.000004798 0.000018696 0.000019668 0.000002849 -0.000005573 -0.000002311 -0.000003818 0.000021148 0.000015242 -0.000003276 -0.000000886 -0.000060082 0.000005905 -0.000003157 -0.000003921 0.000003137 -0.000019919 0.000000684 -0.000013852 0.000007369 -0.000000337 0.000000987 -0.000001745 -0.000002803 -0.000002540 -0.000001876 -0.000002205 -0.000000665 -0.000001038 0.000001054 -0.000004748 0.000006227 -0.000000538 -0.000000348 0.000001053 0.000005072 -0.000005303 -0.000002809 0.000004688 -0.000000122 0.000002905 0.000004023 -0.000002808 272.4714999999999 AuxInfo=1/0/N:15,11,12,9,10,13,8,7,14,16,1,2,3,6,4,5/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClClO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;;s7;s7;s8s9;s8s10;s4s8;s5s6;s13;s1s2s3s14;s9;s10;s11;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000176519 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4714999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,8,7,14,16,1,2,3,6,4,5/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClClO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;;s7;s7;s8s9;s8s10;s4s8;s5s6;s13;s1s2s3s14;s9;s10;s11;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9151.inp" -scrdir="/scratch/" chk=000176519-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 000176519 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000034 0.122634 0.026670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.050128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.6622859013 200 452 200 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.4714999999999 AuxInfo=1/0/N:15,11,12,9,10,13,8,7,14,16,1,2,3,6,4,5/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClClO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;;s7;s7;s8s9;s8s10;s4s8;s5s6;s13;s1s2s3s14;s9;s10;s11;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043738 0.000000 3.026420 3.030242 0.000000 9.408815 9.408624 9.918265 0.000000 4.030200 3.429015 2.994185 7.075761 0.000000 3.004210 3.459211 4.000165 6.487818 2.355343 0.000000 4.353582 4.677548 5.263325 5.081322 2.999000 1.422874 0.000000 7.108737 7.346810 7.990716 2.407077 5.365210 4.263568 2.842482 0.000000 4.887827 5.565715 6.399308 4.860886 4.395516 2.422663 1.421633 2.453935 0.000000 5.463051 5.370681 5.703038 4.238688 2.922571 2.503482 1.422351 2.468106 2.462319 0.000000 6.284334 6.842822 7.667867 3.703561 5.392551 3.720470 2.450210 1.420927 1.404628 2.838514 0.000000 6.732835 6.681357 7.097010 2.833865 4.279861 3.764086 2.436597 1.421140 2.814156 1.404830 2.442842 0.000000 8.596052 8.798488 9.448886 1.266313 6.746484 5.766377 4.344734 1.503000 3.848054 3.824186 2.566198 2.516959 0.000000 2.894750 2.778859 2.799585 7.275043 1.256801 1.379602 2.514846 5.257150 3.744583 3.046598 4.953687 4.446106 6.731650 0.000000 9.286161 9.702725 10.512313 2.428927 7.967394 6.654708 5.282036 2.607872 4.415151 5.075568 3.010567 3.900403 1.525586 7.777796 0.000000 1.899411 1.870049 1.831657 8.794657 2.444327 2.476331 3.857686 6.685566 4.858250 4.591212 6.190569 5.979241 8.180461 1.569564 9.124668 0.000000 4.450417 5.469538 6.445588 5.831983 4.897553 2.629616 2.186478 3.446634 1.097243 3.456008 2.170827 3.911397 4.734283 4.007163 5.046848 4.810067 0.000000 5.508068 5.114560 5.161455 4.893050 2.214828 2.757756 2.182083 3.458656 3.450116 1.090962 3.929455 2.178005 4.694655 2.768171 6.041950 4.321366 4.356292 0.000000 6.880661 7.609675 8.548714 4.061913 6.421875 4.581058 3.435553 2.189274 2.158992 3.932923 1.094494 3.442453 2.805843 5.885292 2.648304 7.009818 2.481759 5.023831 0.000000 7.628538 7.384709 7.660158 2.469662 4.737556 4.670849 3.436778 2.161191 3.908945 2.175739 3.424960 1.095066 2.678298 5.147698 4.195806 6.710834 5.006175 2.522804 4.336105 0.000000 2.397999 3.442745 4.196824 7.109470 3.223142 1.025984 2.088243 4.769956 2.538831 3.390962 3.940692 4.524767 6.254536 2.051732 6.949834 2.530001 2.293071 3.766439 4.613107 5.508455 0.000000 9.174940 9.456554 10.571390 3.158199 8.092087 6.619295 5.311476 2.908238 4.320604 5.281491 2.984065 4.241459 2.182976 7.799849 1.106109 9.061201 4.820646 6.286103 2.439980 4.666784 6.822506 0.000000 9.054086 9.818855 10.454558 3.161320 8.089050 6.617842 5.309662 2.907364 4.314598 5.283366 2.976740 4.244598 2.183953 7.801257 1.106118 9.087501 4.812454 6.288960 2.426476 4.672627 6.812657 1.784079 0.000000 10.361689 10.711067 11.489935 2.528866 8.864331 7.684722 6.290799 3.515744 5.494767 5.945254 4.091408 4.667311 2.151493 8.759876 1.100235 10.145475 6.146764 6.843917 3.739981 4.745736 8.022174 1.796554 1.796607 0.000000 C10H8Cl3NO2 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 0 272.4714999999999 AuxInfo=1/0/N:15,11,12,9,10,13,8,7,14,16,1,2,3,6,4,5/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClClO1O1NC3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;;s7;s7;s8s9;s8s10;s4s8;s5s6;s13;s1s2s3s14;s9;s10;s11;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9854396 0.1415462 0.1344610 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= 7750 NPrTT= 38032 LenC2= 6353 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1969.88623861779 -1967.36805325099 2.518185366804 -1969.32872740072 -1.960674149731 -1970.12046698989 -0.791739589163 -1970.12210691090 -0.001639921011 -1970.19985873867 -0.077751827773 -1970.24031520187 -0.040456463199 -1970.24268016558 -0.002364963714 -1970.24376747804 -0.001087312455 -1970.24384754519 -0.000080067155 -1970.24388649381 -0.000038948614 -1970.24388876378 -0.000002269971 -1970.24391160343 -0.000022839651 -1970.24391173763 -0.000000134205 -1970.24391155005 0.000000187579 -1970.24391194053 -0.000000390477 -1970.24391197867 -0.000000038135 -1970.24391198007 -0.000000001409 -1970.24391198011 -0.000000000031 -1970.24391198022 -0.000000000116 -1970.24391198021 0.000000000010 -1970.24391198 21 1.963583420396e+03 -7.350814270337e+03 2.069324652060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082699. 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= 20100 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= 1.22D-14 1.33D-09 XBig12= 6.34D+02 2.05D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 1.82D+02 2.99D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 1.07D+00 1.22D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 1.54D-03 4.44D-03. 65 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 5.70D-07 6.23D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 1.20D-10 1.52D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 2.70D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.882 6.141 150.504 3.245 0.142 91.591 426.172 3.744 359.914 8.891 0.329 162.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.100S 2017-09-20T19:37:55.000+02:00 -100.74818 -100.74282 -100.74281 -18.78952 -18.76005 -14.08756 -10.10227 -10.06227 -9.99886 -9.99103 -9.94131 -9.94006 -9.93556 -9.92933 -9.92893 -9.90767 -9.22683 -9.22142 -9.22130 -7.05297 -7.04851 -7.04806 -7.03909 -7.03837 -7.03301 -7.03293 -7.03285 -7.03249 -1.00707 -0.95468 -0.91213 -0.87296 -0.80534 -0.78483 -0.78355 -0.72845 -0.70879 -0.68308 -0.65253 -0.60557 -0.59040 -0.55053 -0.52368 -0.51754 -0.48846 -0.46094 -0.44612 -0.43793 -0.42906 -0.42068 -0.41124 -0.40660 -0.40489 -0.39701 -0.37551 -0.36887 -0.35989 -0.34242 -0.33132 -0.32782 -0.32541 -0.32387 -0.31901 -0.29882 -0.29859 -0.29423 -0.28624 -0.25626 -0.25379 -0.23169 -0.20942 -0.12097 -0.11482 -0.09309 -0.06734 -0.06537 -0.02528 0.00188 0.03857 0.06368 0.08745 0.08914 0.09125 0.12116 0.12811 0.13441 0.14239 0.15249 0.16384 0.17357 0.18354 0.19046 0.21015 0.22879 0.23443 0.24535 0.25015 0.25682 0.26359 0.27368 0.28556 0.29391 0.29916 0.30317 0.30864 0.31752 0.32011 0.33529 0.35099 0.35295 0.36404 0.36891 0.37347 0.38601 0.40055 0.40860 0.41583 0.42403 0.44092 0.44526 0.47216 0.47589 0.48097 0.49256 0.52016 0.53950 0.54683 0.56983 0.57990 0.60012 0.60765 0.60838 0.62717 0.64128 0.64548 0.66150 0.67706 0.69080 0.69950 0.71459 0.72486 0.73941 0.75094 0.75346 0.78078 0.79738 0.82218 0.84518 0.85780 0.89245 0.90351 0.92277 0.92770 0.93923 0.94998 0.96335 1.00228 1.02010 1.03559 1.04704 1.05190 1.09713 1.11231 1.14867 1.17765 1.27008 1.29065 1.36848 1.40007 1.44316 1.64269 1.66532 5.82731 5.83118 5.85046 5.85587 5.86675 5.87658 5.87940 5.88096 5.89176 8.56137 8.67449 8.70969 22.26646 22.35944 22.47291 22.48606 22.54757 22.55800 22.60170 22.64159 22.70515 22.75482 31.45725 41.50304 41.53236 217.43687 217.55620 217.59071 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 Cl Cl O O N C C C C C C C C C C H H H H H H H H 0.062492 0.118505 0.165083 -0.220688 -0.187087 -0.421571 0.507459 0.318080 -0.460560 -0.342749 -0.319823 -0.354434 0.122429 0.417875 -0.789454 -0.749076 0.230576 0.307629 0.246946 0.282966 0.325490 0.237958 0.237459 0.264495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C C C C C C C 0.062492 0.118505 0.165083 -0.220688 -0.187087 -0.096081 0.507459 0.318080 -0.229984 -0.035120 -0.072877 -0.071468 0.122429 0.417875 -0.049542 -0.749076 0.00000 6.09834377e-02 2.10863947e+00 -2.72095833e-02 2.58882479e+02 6.14130361e+00 1.50504415e+02 3.24490290e+00 1.41501286e-01 9.15912997e+01 -7.3456 -6.0655 -0.7717 -0.0037 -0.0033 -0.0025 13.3346 31.5095 52.5467 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 12.3899 31.5061 52.4949 75.6918 76.8896 118.7616 154.6514 160.4528 172.8573 187.6860 212.9099 256.4859 271.5692 309.2155 315.7665 352.6769 376.4709 383.9733 409.7186 465.3845 500.2643 558.2700 593.2348 603.5813 628.1578 661.1938 709.4252 726.2325 743.9572 751.2014 766.9747 832.9833 856.1957 882.0187 937.3784 947.8148 959.6260 1004.6900 1012.3729 1030.0095 1074.3092 1129.5883 1161.8352 1193.1755 1264.3610 1277.2827 1308.3623 1367.7905 1376.8199 1422.0791 1449.1555 1464.6249 1502.2166 1514.1988 1575.2934 1603.1486 1622.4294 1637.8730 2985.2087 3069.3533 3119.3569 3126.8564 3156.4696 3161.1435 3200.2694 3475.8609 8.3894 10.3300 4.7124 7.0986 5.8408 7.2135 12.5084 1.0300 8.6276 12.4164 7.6511 19.0312 13.2392 9.9944 5.9753 7.6212 10.6825 6.7578 2.9252 4.5346 3.1146 5.3754 2.4398 6.9016 7.0690 5.6260 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