Gaussian 09 GINC-KIMIK2021 CBGUSER 000053223 EM64L-G09RevD.01 17-May-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 287.00939999999986 0 1 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10427.inp" -scrdir="/scratch/" chk=000053223.chk nprocshared=4 mem=7GB #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 000053223 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 13 14 17 17 17 18 18 18 11 12 13 17 14 18 10 20 15 21 16 28 16 10 11 12 16 19 14 13 15 15 22 23 24 25 26 27 1.7322 1.7323 1.3647 1.4251 1.3648 1.4252 1.4229 0.9727 1.3636 0.9725 1.3587 0.981 1.2241 1.4991 1.3949 1.395 1.523 1.0914 1.3949 1.3948 1.3948 1.3949 1.0945 1.0935 1.0943 1.0944 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 10 15 16 10 10 11 5 5 5 9 9 16 1 1 9 2 2 9 3 3 12 4 4 11 6 6 13 7 7 8 3 3 3 22 22 23 4 4 4 25 25 26 3 4 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 20 21 28 11 12 12 9 16 19 16 19 19 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 8 10 10 22 23 24 23 24 24 25 26 27 26 27 27 116.9451 116.9413 107.6514 108.6792 111.8648 120.0053 120.0017 119.9931 109.7098 109.0903 105.0436 113.032 114.5359 104.9849 120.4988 119.505 119.9963 120.4988 119.4987 120.0024 120.8527 119.1417 120.0055 120.8451 119.1451 120.0097 120.0153 119.9917 119.9929 122.5707 112.6008 124.8129 110.6214 108.1985 111.1334 108.5099 109.7704 108.5304 111.2919 110.3166 108.2234 109.827 108.5727 108.5353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 18 18 14 14 14 20 20 20 21 21 28 28 11 11 11 12 12 12 10 10 12 12 10 10 11 11 5 5 9 9 19 19 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 11 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 17 17 17 14 14 18 18 18 10 10 10 15 15 16 16 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 22 23 24 11 15 25 26 27 9 16 19 13 14 8 10 5 16 19 5 16 19 1 14 1 14 2 13 2 13 7 8 7 8 7 8 4 15 4 15 3 15 3 15 6 14 6 14 6 13 6 13 -90.0713 90.0009 -63.7242 177.5398 58.4789 -90.0529 90.0062 55.2231 -66.9493 174.4454 172.998 -62.6853 49.4218 3.6513 -176.3017 0.4402 179.0688 62.1715 -59.8209 179.9859 -117.8827 120.1248 -0.0684 -0.0972 179.9381 179.9571 -0.0077 0.057 -179.9441 -179.9972 0.0016 177.6942 -3.7135 -59.9665 118.6258 65.5483 -115.8594 0.1071 -179.9524 -179.9278 0.0127 0.0711 179.9982 -179.9278 -0.0007 -0.0189 179.9341 -179.9473 0.0057 -0.1172 179.9298 179.9413 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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= 9316 NPrTT= 46766 LenC2= 8201 LenP2D= 26103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00193 0.00425 0.00849 0.01047 0.01400 0.01642 0.01928 0.02133 0.02161 0.02181 0.02199 0.02233 0.02263 0.02271 0.02513 0.03256 0.03375 0.04206 0.05912 0.07020 0.08728 0.10142 0.10315 0.10773 0.10807 0.14281 0.15498 0.15729 0.15929 0.15997 0.16024 0.16093 0.16109 0.17046 0.19579 0.20462 0.21122 0.22937 0.24263 0.24777 0.24925 0.25034 0.25137 0.25174 0.25547 0.26090 0.28628 0.29785 0.30360 0.31927 0.32520 0.34137 0.34266 0.34310 0.34358 0.34418 0.34438 0.34627 0.36221 0.39468 0.40208 0.41574 0.42936 0.43468 0.44728 0.46957 0.47828 0.49135 0.49620 0.50526 0.51352 0.52157 0.52860 0.53383 0.56390 0.58084 0.90301 RFO step: Lambda=-7.71799056D-08. 1 2 3 0.00110575 0.00000122 0.00000000 0.00000117 0.00000003 0.00000003 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 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 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 3.43754 3.44784 2.67408 2.81322 2.62714 2.80349 2.74186 1.87791 2.63707 1.88950 2.63351 1.88111 2.35561 2.89647 2.67849 2.67706 2.91269 2.08551 2.67940 2.65847 2.68160 2.68295 2.08965 2.07874 2.08255 2.08959 2.08035 2.07812 2.02599 2.06471 1.89988 1.85782 1.91547 2.13119 2.11716 2.03367 1.98438 1.93072 1.83227 1.97187 1.87564 1.85795 2.08666 2.03241 2.16410 2.10686 2.05244 2.12359 2.19706 1.98982 2.09481 2.06793 2.16612 2.04577 2.07290 2.10647 2.10357 2.15626 1.93757 2.18873 1.92617 1.83257 1.92708 1.93026 1.92486 1.92113 1.92203 1.93585 1.81993 1.92496 1.92063 1.93812 -1.22640 1.97450 -0.96820 -3.04866 1.16441 -2.37005 0.86225 0.99293 -1.14290 3.05288 -1.53789 0.70255 2.70015 0.10552 -3.06021 -0.01490 -3.12050 1.05559 -1.16360 3.07537 -2.03238 2.03162 -0.01260 0.06322 -3.07248 -3.12957 0.01791 -0.00558 3.10946 -3.09641 0.01864 3.07125 -0.03353 -0.96472 2.21368 1.08990 -2.01489 0.05996 3.11712 -3.08735 -0.03019 -0.00455 3.07447 -3.12039 -0.04136 -0.05155 3.11413 -3.13766 0.02803 -0.05860 3.05843 -3.11055 0.00649 0.00002 -0.00007 -0.00002 0.00010 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00005 0.00001 -0.00002 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00018 -0.00009 0.00013 0.00007 0.00000 -0.00007 -0.00001 -0.00014 -0.00004 0.00011 0.00001 -0.00001 -0.00014 0.00003 0.00003 0.00021 0.00003 0.00005 0.00001 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00009 0.00002 -0.00003 0.00010 -0.00013 -0.00007 0.00007 0.00001 0.00010 0.00008 0.00011 -0.00018 0.00006 -0.00018 0.00013 -0.00011 -0.00003 -0.00004 0.00005 0.00000 -0.00010 0.00008 0.00002 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00004 -0.00009 -0.00009 0.00016 -0.00002 -0.00006 -0.00007 0.00001 0.00008 0.00005 -0.00002 0.00005 0.00000 0.00009 0.00006 -0.00018 -0.00006 -0.00018 0.00034 0.00037 0.00038 0.00037 0.00036 0.00115 0.00101 0.00120 0.00134 0.00124 0.00114 -0.00038 -0.00029 0.00001 0.00029 -0.00051 -0.00055 -0.00027 -0.00089 -0.00093 -0.00065 -0.00036 -0.00044 0.00001 -0.00007 0.00033 0.00042 -0.00003 0.00006 -0.00036 -0.00006 -0.00030 -0.00001 -0.00044 -0.00014 -0.00006 -0.00005 0.00002 0.00003 -0.00005 0.00008 -0.00014 -0.00001 0.00016 0.00007 0.00004 -0.00004 -0.00004 0.00004 -0.00006 0.00003 0.00006 -0.00008 0.00002 0.00020 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00006 0.00001 -0.00003 -0.00005 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00012 -0.00008 -0.00007 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00006 -0.00006 -0.00011 0.00009 0.00005 -0.00005 -0.00005 0.00000 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00008 -0.00005 -0.00010 0.00008 0.00007 0.00007 -0.00008 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00018 -0.00010 0.00037 0.00035 0.00034 0.00033 0.00054 0.00122 0.00122 0.00116 0.00032 0.00045 0.00030 -0.00003 -0.00015 0.00003 -0.00007 0.00024 0.00019 0.00017 0.00035 0.00030 0.00028 0.00007 0.00012 -0.00003 0.00001 -0.00006 -0.00005 0.00005 0.00006 0.00045 0.00035 0.00056 0.00046 0.00064 0.00054 0.00018 -0.00003 0.00013 -0.00007 0.00003 -0.00006 0.00002 -0.00007 -0.00019 -0.00007 -0.00012 0.00001 -0.00003 -0.00015 0.00018 0.00006 0.00015 -0.00026 -0.00007 0.00033 0.00008 0.00001 -0.00007 0.00001 -0.00018 -0.00004 0.00018 0.00003 -0.00004 -0.00019 0.00003 0.00006 0.00023 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00021 -0.00006 -0.00010 0.00012 -0.00014 -0.00003 0.00007 -0.00003 0.00016 0.00002 0.00000 -0.00009 0.00011 -0.00023 0.00008 -0.00010 0.00002 0.00000 0.00003 -0.00002 -0.00013 0.00007 0.00007 0.00004 -0.00008 0.00003 0.00001 0.00005 -0.00007 -0.00008 -0.00008 0.00015 -0.00010 -0.00011 -0.00017 0.00009 0.00015 0.00012 -0.00011 0.00006 0.00000 0.00013 0.00003 -0.00013 -0.00024 -0.00029 0.00071 0.00071 0.00072 0.00069 0.00090 0.00237 0.00223 0.00236 0.00166 0.00169 0.00143 -0.00040 -0.00044 0.00004 0.00023 -0.00027 -0.00036 -0.00010 -0.00054 -0.00063 -0.00037 -0.00028 -0.00032 -0.00002 -0.00006 0.00027 0.00037 0.00001 0.00011 0.00009 0.00029 0.00026 0.00046 0.00020 0.00040 0.00012 -0.00008 0.00015 -0.00004 -0.00003 0.00002 -0.00012 -0.00007 -0.00004 0.00000 -0.00007 -0.00003 -0.00007 -0.00011 0.00013 0.00009 3.43768 3.44758 2.67401 2.81355 2.62722 2.80350 2.74179 1.87793 2.63688 1.88946 2.63369 1.88113 2.35557 2.89628 2.67852 2.67711 2.91292 2.08553 2.67942 2.65847 2.68163 2.68296 2.08963 2.07874 2.08254 2.08958 2.08037 2.07814 2.02578 2.06465 1.89978 1.85794 1.91533 2.13116 2.11723 2.03365 1.98454 1.93075 1.83227 1.97178 1.87575 1.85772 2.08674 2.03231 2.16413 2.10686 2.05246 2.12357 2.19692 1.98989 2.09487 2.06797 2.16604 2.04579 2.07291 2.10652 2.10350 2.15618 1.93750 2.18889 1.92608 1.83246 1.92690 1.93035 1.92501 1.92125 1.92192 1.93591 1.81994 1.92509 1.92066 1.93798 -1.22663 1.97421 -0.96749 -3.04794 1.16513 -2.36936 0.86315 0.99530 -1.14067 3.05524 -1.53623 0.70424 2.70159 0.10511 -3.06065 -0.01486 -3.12027 1.05532 -1.16396 3.07526 -2.03292 2.03098 -0.01297 0.06294 -3.07280 -3.12960 0.01785 -0.00531 3.10984 -3.09639 0.01875 3.07134 -0.03324 -0.96446 2.21414 1.09010 -2.01449 0.06008 3.11704 -3.08720 -0.03023 -0.00458 3.07450 -3.12051 -0.04144 -0.05159 3.11414 -3.13773 0.02799 -0.05867 3.05832 -3.11042 0.00658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.005353 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253220e-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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 13 14 17 17 17 18 18 18 11 12 13 17 14 18 10 20 15 21 16 28 16 10 11 12 16 19 14 13 15 15 22 23 24 25 26 27 1.8191 1.8245 1.4151 1.4887 1.3902 1.4835 1.4509 0.9937 1.3955 0.9999 1.3936 0.9954 1.2465 1.5327 1.4174 1.4166 1.5413 1.1036 1.4179 1.4068 1.419 1.4198 1.1058 1.1 1.102 1.1058 1.1009 1.0997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 10 15 16 10 10 11 5 5 5 9 9 16 1 1 9 2 2 9 3 3 12 4 4 11 6 6 13 7 7 8 3 3 3 22 22 23 4 4 4 25 25 26 3 4 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 20 21 28 11 12 12 9 16 19 16 19 19 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 8 10 10 22 23 24 23 24 24 25 26 27 26 27 27 116.0804 118.2991 108.8552 106.4451 109.7481 122.1083 121.3042 116.5209 113.6967 110.6223 104.9811 112.9795 107.4663 106.4526 119.5566 116.4486 123.994 120.7144 117.596 121.6729 125.882 114.0083 120.0236 118.4838 124.1096 117.2137 118.7682 120.6916 120.5256 123.5447 111.0148 125.4051 110.3615 104.9985 110.4133 110.5956 110.2862 110.0726 110.124 110.9159 104.2743 110.2921 110.0438 111.0459 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 13 18 18 14 14 14 20 20 20 21 21 28 28 11 11 11 12 12 12 10 10 12 12 10 10 11 11 5 5 9 9 19 19 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 17 17 17 14 14 18 18 18 10 10 10 15 15 16 16 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 22 23 24 11 15 25 26 27 9 16 19 13 14 8 10 5 16 19 5 16 19 1 14 1 14 2 13 2 13 7 8 7 8 7 8 4 15 4 15 3 15 3 15 6 14 6 14 6 13 6 -70.2673 113.1303 -55.4738 -174.6752 66.7156 -135.7939 49.4031 56.8909 -65.4836 174.9172 -88.1144 40.2534 154.7073 6.0457 -175.3371 -0.854 -178.7914 60.4807 -66.6695 176.2055 -116.4466 116.4031 -0.7218 3.6225 -176.0401 -179.3114 1.0259 -0.3197 178.1592 -177.4111 1.0677 175.9698 -1.9211 -55.2743 126.8348 62.4465 -115.4444 3.4357 178.598 -176.892 -1.7297 -0.2607 176.1544 -178.7851 -2.3699 -2.9538 178.4266 -179.7746 1.6058 -3.3576 175.2353 -178.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.00939999999986 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.431517 0.000000 5.886464 2.966780 0.000000 2.966811 5.886485 4.759024 0.000000 3.015420 3.986753 5.762116 5.220386 0.000000 5.093219 5.093430 2.741526 2.741174 6.277531 0.000000 3.851715 4.029901 5.688225 5.577330 3.613101 6.341169 0.000000 3.074068 5.278504 7.025275 5.763035 2.709587 7.261527 2.266127 0.000000 2.720136 2.720267 3.668661 3.668603 2.389710 4.153492 2.944488 3.482631 0.000000 3.029987 3.030018 4.906941 4.906953 1.422874 5.652614 2.399150 2.438544 1.499122 0.000000 1.732241 4.015452 4.154337 2.400064 2.984419 3.660955 3.563900 3.728277 1.394920 2.506921 0.000000 4.015387 1.732323 2.400039 4.154276 3.454141 3.661027 3.650795 4.700164 1.394987 2.506934 2.416046 0.000000 4.521959 2.706660 1.364680 3.655112 4.620169 2.389105 4.692164 5.815782 2.416068 3.789209 2.789759 1.394814 0.000000 2.706723 4.521908 3.655022 1.364752 4.280446 2.388845 4.624818 5.062841 2.415988 3.789198 1.394875 2.789626 2.415846 0.000000 4.006299 4.006217 2.379449 2.379577 4.954025 1.363604 5.103715 5.966160 2.789888 4.289010 2.416094 2.415965 1.394825 1.394853 0.000000 3.046468 4.114110 5.904224 5.305855 2.400293 6.403264 1.358707 1.224126 2.520565 1.522952 3.085390 3.594635 4.759638 4.387758 5.081418 0.000000 6.655689 3.523634 1.425075 5.473159 6.689018 3.358981 5.840283 7.528300 4.470488 5.621210 4.966099 3.237458 2.378169 4.453607 3.214406 6.362258 0.000000 3.523022 6.655438 5.473261 1.425177 5.603113 3.357989 6.685190 6.532994 4.470317 5.621632 3.237334 4.965991 4.453760 2.378268 3.214597 6.194292 6.394042 0.000000 4.120992 2.489436 4.943049 5.820994 2.005456 6.186026 2.646983 3.052200 2.190290 1.091397 3.444651 2.658595 4.050406 4.604663 4.845001 2.090472 5.581531 6.543043 0.000000 3.754829 4.432735 6.536579 6.154161 0.972724 7.218675 3.815080 2.653120 3.223560 1.951955 3.900347 4.204831 5.457944 5.227039 5.883095 2.572252 7.405467 6.536582 2.168757 0.000000 5.879146 4.957870 2.221400 3.699023 6.722001 0.972458 6.733307 7.827505 4.559091 6.034906 4.326974 3.779043 2.390971 3.187032 1.911668 6.875951 2.761187 4.255343 6.418092 7.633766 0.000000 6.614157 4.372439 2.080258 5.088455 7.122507 2.927913 6.040769 7.731315 4.780314 6.039521 4.997822 3.744880 2.706604 4.275252 3.074494 6.624486 1.094514 6.084959 6.161679 7.893283 2.405963 0.000000 7.693191 4.121298 2.049368 6.416092 7.559492 4.070574 6.818577 8.529343 5.436308 6.535422 5.983824 4.127391 3.282110 5.435123 4.126094 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6.410854 8.392487 3.278535 1.813453 0.000000 6.931084 2.679036 2.138957 6.350948 6.455473 4.505040 5.275744 7.206823 4.386856 5.273979 5.204510 3.076909 2.805392 5.113927 4.025336 5.961454 1.102039 7.079868 4.876418 7.142726 3.956215 1.811710 1.804622 0.000000 4.202312 6.846289 5.377604 2.133635 6.053198 3.337562 7.354489 7.425709 4.856075 6.062291 3.723614 5.155780 4.539793 2.748398 3.320447 6.887305 6.646711 1.105761 6.830051 5.932633 4.159457 6.592643 7.231230 7.281405 0.000000 4.987578 6.968106 4.865343 2.139838 7.034315 2.290156 7.499401 8.052182 5.264126 6.680840 4.179187 5.267188 4.291227 2.817895 2.912175 7.364473 5.909699 1.100875 7.373034 6.990476 3.160889 5.653232 6.396088 6.725202 1.810793 0.000000 4.464406 7.925998 6.333793 2.052983 7.035513 3.905974 7.703265 7.803576 5.698919 6.895497 4.363018 6.126706 5.471193 3.325539 4.083671 7.378866 7.371738 1.099696 7.776340 6.740889 4.858207 7.049135 7.992245 8.066330 1.807091 1.814047 0.000000 4.499381 4.959167 6.622490 6.260054 4.418534 7.184175 0.995439 2.420954 3.850515 3.294538 4.400313 4.568793 5.567917 5.473451 5.969462 1.967348 6.538415 7.717702 3.560958 4.426571 7.554259 6.246374 7.613053 6.042696 8.040752 8.136718 8.217277 0.000000 0.3966671 0.3123514 0.1976000 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= 210 210 211 211 211 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 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= 9316 NPrTT= 46766 LenC2= 8132 LenP2D= 25785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1756.93258327354 -1756.88843753756 0.044145735978 -1757.15751381274 -0.269076275179 -1756.87875637414 0.278757438596 -1757.23264830090 -0.353891926754 -1757.26544610815 -0.032797807249 -1757.26777020807 -0.002324099928 -1757.26788157060 -0.000111362531 -1757.26789650081 -0.000014930210 -1757.26789966997 -0.000003169154 -1757.26788140889 0.000018261079 -1757.26788176740 -0.000000358506 -1757.26788157736 0.000000190036 -1757.26788186374 -0.000000286380 -1757.26788187742 -0.000000013676 -1757.26788187788 -0.000000000462 -1757.26788187802 -0.000000000145 -1757.26788187809 -0.000000000067 -1757.26788188 18 1.752567057170e+03 -7.578300683710e+03 2.354477226723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07607874e-01 -1.27192272e+00 -4.58234252e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016840612 0.028589551 -0.003687663 0.003258227 -0.037539208 0.008490167 -0.027135972 -0.004873341 0.030316408 0.001152960 0.010953846 -0.032256080 -0.008521858 0.019310956 0.021363228 -0.010773538 0.022325751 -0.006890169 -0.019096030 -0.021485054 -0.010940157 0.036083916 0.016307934 0.002057747 0.019626822 -0.013474073 0.004140352 0.010890604 -0.006760506 -0.001411279 -0.014857980 -0.014762814 0.000525491 -0.004754896 0.025584424 -0.005700866 0.020687066 -0.003045409 -0.003248175 -0.000987760 0.005698997 0.005639068 0.004019560 -0.004214748 0.001158529 -0.012370022 0.004229998 0.000700037 -0.005498839 -0.013956613 -0.019135513 -0.006835117 0.012735111 0.015310386 -0.012502100 -0.015467364 -0.007715944 0.016680180 0.000943962 0.005912971 -0.013358379 -0.014307096 0.005503620 -0.001897017 0.004179828 -0.009390453 -0.003075475 -0.002633690 0.003714848 0.005956972 -0.003324860 -0.004046403 0.006115222 0.000372434 0.006553950 -0.006916751 -0.001875470 0.005480776 -0.000025825 0.003236116 -0.004595852 0.007295417 0.003251338 -0.007849024 0.037539208 0.013312364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1757.30616446720 -1757.30619729340 -0.000032826196 -1757.30619651223 0.000000781166 -1757.30619756664 -0.000001054409 -1757.30619757698 -0.000000010340 -1757.30619759371 -0.000000016728 -1757.30619759448 -0.000000000772 -1757.30619759456 -0.000000000083 -1757.30619759454 0.000000000023 -1757.30619759 9 1.751056455696e+03 -7.488830858160e+03 2.310490365118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726600 -100.719249 -18.826737 -18.819060 -18.815291 -18.799953 -18.784200 -18.769459 -10.052820 -9.996569 -9.992099 -9.992063 -9.988838 -9.988784 -9.984524 -9.966191 -9.953288 -9.948049 -9.205485 -9.198095 -7.031369 -7.024030 -7.017487 -7.017079 -7.010101 -7.009618 -1.034686 -1.009914 -0.981185 -0.971459 -0.959152 -0.940655 -0.837138 -0.804864 -0.767610 -0.727549 -0.699596 -0.672096 -0.650235 -0.632933 -0.591944 -0.564562 -0.557749 -0.519783 -0.499011 -0.486294 -0.477036 -0.458647 -0.445494 -0.437447 -0.433279 -0.421655 -0.416040 -0.415487 -0.402831 -0.394724 -0.383281 -0.378282 -0.370527 -0.354307 -0.346048 -0.342169 -0.337532 -0.322058 -0.308362 -0.303613 -0.291945 -0.286865 -0.280366 -0.274970 -0.269168 -0.259147 -0.251687 -0.235876 -0.217617 -0.207295 -0.073681 -0.062237 -0.054985 -0.051774 -0.013479 0.004234 0.023489 0.036740 0.048916 0.061870 0.084471 0.100916 0.103999 0.115940 0.120905 0.126036 0.144998 0.151474 0.163914 0.166621 0.173203 0.177442 0.183450 0.190414 0.195912 0.208800 0.213951 0.226186 0.234568 0.237809 0.254259 0.260274 0.272176 0.274697 0.284566 0.288629 0.304434 0.315138 0.328380 0.333367 0.348023 0.368177 0.372987 0.380669 0.385391 0.389714 0.402274 0.410315 0.422288 0.426286 0.441511 0.451752 0.472127 0.488734 0.500512 0.506685 0.523088 0.525674 0.539547 0.550483 0.576735 0.595087 0.616739 0.633354 0.635934 0.662658 0.668934 0.681711 0.690542 0.700918 0.712944 0.727613 0.729337 0.750881 0.758380 0.769836 0.796501 0.813374 0.828886 0.836737 0.849895 0.864317 0.870364 0.886001 0.893521 0.907642 0.921200 0.931234 0.955159 0.964047 0.982850 0.997825 1.016840 1.036462 1.054861 1.066283 1.078346 1.088741 1.103459 1.111121 1.122573 1.133721 1.153790 1.174381 1.201231 1.214767 1.253137 1.336429 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97498 1.00952 1.09294 0.92896 1.79119 1.79359 1.80242 0.22795 0.22782 0.22755 0.77909 0.80887 0.91662 0.71119 0.76760 0.96306 0.74384 1.22400 0.97499 1.00946 1.09105 0.93310 1.80291 1.78232 1.80205 0.22700 0.22895 0.22757 0.92843 0.66257 0.91202 0.92369 0.58581 0.95361 1.13233 0.85943 0.93899 0.91981 1.12213 1.15518 1.14633 0.35221 0.32436 0.37600 1.13232 0.85940 0.94355 0.90313 1.21285 1.00104 1.21668 0.35661 0.21365 0.42449 1.13236 0.85943 0.94767 0.91486 1.23740 1.11257 1.08814 0.43585 0.30356 0.38082 1.13230 0.85943 0.94782 0.90380 0.98312 1.17194 1.30046 0.23647 0.37014 0.51724 1.13237 0.85936 0.95539 0.88231 1.20699 1.23530 1.00380 0.43231 0.47698 0.21433 1.13256 0.85912 0.98052 0.84590 1.04945 1.03541 1.28527 0.23693 0.34035 0.44336 1.17430 0.81392 0.75078 0.31588 0.89396 0.88356 0.83192 -0.21421 -0.67035 0.17579 1.17435 0.81395 0.73515 0.64359 0.84869 0.95661 0.77849 0.06612 0.29331 0.07657 1.17441 0.81377 0.72760 0.83956 0.82673 0.86083 0.86503 0.16616 0.09130 0.27288 1.17440 0.81383 0.72698 0.82982 0.93480 0.75501 0.86676 0.36622 0.00612 0.26256 1.17430 0.81398 0.75568 0.28412 0.82969 0.85917 0.88430 -0.07299 -0.13661 0.22636 1.17432 0.81398 0.76314 0.27214 0.92570 0.78749 0.85479 -0.15081 0.00247 0.19378 1.17435 0.81392 0.76391 0.36319 0.78894 0.92562 0.84597 0.00603 0.09541 0.21479 1.17469 0.81393 0.81025 0.24765 0.84306 0.73596 0.84176 0.11025 0.15334 0.11688 1.17439 0.81430 0.74919 0.69310 0.97789 0.85573 0.78686 0.20986 0.13669 0.11289 1.17438 0.81431 0.75022 0.69419 0.84417 0.89263 0.88907 0.13305 0.16321 0.15955 0.50634 0.20161 0.47604 0.15920 0.46528 0.14754 0.51177 0.25959 0.51266 0.24544 0.50987 0.24030 0.51215 0.26719 0.50900 0.22363 0.51340 0.24851 0.47118 0.14312 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 O O O O O O C C C C C C C C C C H H H H H H H H H H 0.008784 -0.013368 -0.326765 -0.263713 -0.412673 -0.422716 -0.399123 -0.208870 1.044438 -0.386823 -0.638277 -0.736496 0.382015 0.363000 0.007862 0.152228 -0.510908 -0.514768 0.292051 0.364753 0.387179 0.228644 0.241906 0.249825 0.220655 0.267365 0.238091 0.385704 0.00000 -1.73651045e+00 -4.53492895e-01 -1.01537898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4138 -1.1527 -2.5808 5.2413 -115.2045 -110.0946 -116.3578 -0.0516 -4.8429 12.1613 -1.3188 3.7910 -2.4722 -0.0516 -4.8429 12.1613 -146.2169 37.2219 -58.2177 -42.3716 -10.4009 -38.4261 -5.4603 7.6549 -3.3460 -4.9380 -3619.6585 -2505.5500 -458.4168 72.4242 6.3679 -28.5499 20.0104 -83.5683 5.8147 -914.7264 -610.8863 -531.9871 100.1841 14.7370 -0.6994 0 -1757.3061976 7.701E-9 3.355E-5 -0.9805164,2.8185285,-1.8380121,-0.038327,-3.600565,9.0416641 C01 [X(C10H10Cl2O6)] -1.7365104 -0.4534929 -1.015379 @ 0.000008351 0.000016766 -0.000000155 -0.000013553 0.000064727 -0.000010635 0.000028893 0.000046668 0.000113773 0.000007945 0.000020682 0.000016436 0.000009703 -0.000008245 0.000012399 0.000042693 -0.000044957 0.000004746 -0.000032800 -0.000018620 -0.000029935 -0.000012140 -0.000023255 -0.000008037 0.000063375 -0.000009702 0.000013583 -0.000094220 0.000023181 0.000020895 -0.000008836 -0.000008737 -0.000011056 -0.000007671 -0.000103140 0.000021627 -0.000009306 0.000019541 -0.000027305 -0.000010670 -0.000023338 0.000002783 -0.000058883 0.000033604 -0.000007461 0.000074056 0.000057572 0.000031344 -0.000007733 -0.000076271 -0.000124561 -0.000006617 -0.000008669 -0.000011708 0.000013658 -0.000006442 -0.000011420 -0.000007292 0.000019654 -0.000013483 0.000000691 0.000009384 -0.000009054 0.000005836 0.000004928 0.000011448 0.000003479 0.000004879 0.000009533 0.000010101 0.000004087 0.000017014 0.000001653 0.000001382 -0.000002917 -0.000004275 -0.000001260 0.000001803 -0.000007962 -0.000000063 -0.000008305 0.000011526 0.000005644 -0.000001354 287.00939999999986 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000053223 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10Cl2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.00939999999986 0 1 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3059.inp" -scrdir="/scratch/" chk=000053223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053223 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000044 0.094948 0.018480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.9778577216 216 496 216 76 76 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 0 287.00939999999986 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623320 0.000000 6.016009 3.117083 0.000000 2.920786 6.054945 4.858829 0.000000 3.196070 4.131641 5.987100 5.366226 0.000000 5.204372 5.186447 2.668073 2.912861 6.480118 0.000000 4.033996 4.016801 5.752091 5.692580 3.684302 6.442796 0.000000 3.406656 5.377291 7.246522 6.019682 2.795808 7.545058 2.327191 0.000000 2.803878 2.824187 3.796394 3.741400 2.498412 4.256148 2.925572 3.596259 0.000000 3.143569 3.155569 5.083972 4.991459 1.450931 5.787943 2.420408 2.481087 1.532745 0.000000 1.819067 4.114909 4.199367 2.413136 3.141225 3.712894 3.653147 3.984906 1.417399 2.582207 0.000000 4.099778 1.824519 2.512981 4.231188 3.577171 3.710692 3.606505 4.803465 1.416638 2.571488 2.410202 0.000000 4.607670 2.772356 1.415063 3.761719 4.768493 2.422204 4.679534 5.970510 2.465522 3.872379 2.789207 1.406801 0.000000 2.759874 4.666664 3.701802 1.390223 4.456562 2.446543 4.761100 5.351786 2.503328 3.906695 1.417875 2.844278 2.464953 0.000000 4.078891 4.106323 2.376991 2.482363 5.119940 1.395476 5.175706 6.202158 2.861194 4.392918 2.422240 2.447548 1.419039 1.419756 0.000000 3.250465 4.191931 6.065887 5.451431 2.460939 6.581791 1.393593 1.246535 2.563129 1.541330 3.231929 3.639542 4.840559 4.571638 5.223426 0.000000 6.851277 3.363467 1.488691 5.813657 6.789729 3.634983 5.771703 7.626054 4.531921 5.667090 5.076520 3.230118 2.463910 4.689045 3.440349 6.398653 0.000000 4.136874 6.935398 5.284229 1.483540 6.374799 2.940294 7.106401 7.370157 4.877947 6.170196 3.642066 5.164243 4.445657 2.467616 3.072466 6.808492 6.389870 0.000000 4.235637 2.484237 5.004840 5.850160 2.037399 6.202114 2.660531 3.116532 2.140716 1.103606 3.452898 2.604860 4.009853 4.641558 4.839987 2.134754 5.449426 6.970601 0.000000 2.637460 4.979108 6.582502 5.173951 0.993750 6.723142 3.841939 2.458031 2.910390 2.006164 3.149728 4.188133 5.272152 4.487544 5.389925 2.500735 7.402592 6.216124 2.840189 0.000000 5.982956 4.976337 2.068288 3.885581 6.879685 0.999880 6.773184 8.051404 4.622380 6.126196 4.354614 3.782810 2.381389 3.243370 1.933165 7.000975 2.990006 3.880834 6.374185 7.245309 0.000000 6.675367 3.999873 2.141153 5.496634 7.049429 3.464909 5.587687 7.538417 4.644821 5.838045 4.993295 3.544521 2.724755 4.514062 3.369579 6.348754 1.105795 6.158292 5.764279 7.547375 2.983477 0.000000 7.854604 4.164070 2.067326 6.607206 7.746268 4.114670 6.852378 8.705404 5.548108 6.683314 6.060162 4.204878 3.342451 5.554142 4.210766 7.474049 1.100021 7.003436 6.410854 8.392487 3.278535 1.813453 0.000000 6.931084 2.679036 2.138957 6.350948 6.455473 4.505040 5.275744 7.206823 4.386856 5.273979 5.204510 3.076909 2.805393 5.113927 4.025336 5.961454 1.102039 7.079868 4.876418 7.142726 3.956215 1.811711 1.804622 0.000000 4.202311 6.846289 5.377604 2.133635 6.053198 3.337563 7.354488 7.425708 4.856075 6.062290 3.723614 5.155780 4.539792 2.748399 3.320447 6.887304 6.646711 1.105762 6.830050 5.932633 4.159457 6.592643 7.231230 7.281405 0.000000 4.987578 6.968106 4.865342 2.139837 7.034315 2.290156 7.499401 8.052182 5.264126 6.680839 4.179187 5.267188 4.291226 2.817895 2.912174 7.364472 5.909699 1.100875 7.373033 6.990476 3.160889 5.653231 6.396088 6.725202 1.810793 0.000000 4.464406 7.925999 6.333793 2.052982 7.035514 3.905975 7.703265 7.803576 5.698920 6.895497 4.363019 6.126707 5.471193 3.325539 4.083671 7.378867 7.371739 1.099696 7.776340 6.740890 4.858207 7.049136 7.992246 8.066331 1.807092 1.814047 0.000000 4.499380 4.959166 6.622489 6.260054 4.418534 7.184175 0.995438 2.420954 3.850514 3.294537 4.400313 4.568792 5.567916 5.473450 5.969462 1.967347 6.538415 7.717701 3.560957 4.426571 7.554259 6.246373 7.613053 6.042695 8.040751 8.136717 8.217277 0.000000 C10H10Cl2O6 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 0 287.00939999999986 AuxInfo=1/0/N:17,18,9,12,11,10,15,13,14,16,2,1,5,6,7,8,3,4/E:(1,2)(4,5)(8,9)(11,12)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1/rA:28ClClOOOOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;;s5s9;s1s9;s2s9;s3s12;s4s11;s6s13s14;s7s8s10;s3;s4;s10;s5;s6;s17;s17;s17;s18;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966671 0.3123514 0.1976000 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= 9316 NPrTT= 46766 LenC2= 8132 LenP2D= 25785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1756.99911501199 -1756.90247422217 0.096640789820 -1757.19019059613 -0.287716373953 -1756.94071906337 0.249471532758 -1757.27027066047 -0.329551597099 -1757.30340695116 -0.033136290693 -1757.30575707935 -0.002350128185 -1757.30599370686 -0.000236627517 -1757.30602963777 -0.000035930912 -1757.30603428098 -0.000004643203 -1757.30620280988 -0.000168528902 -1757.30620281908 -0.000000009202 -1757.30620293387 -0.000000114783 -1757.30620310417 -0.000000170307 -1757.30620313242 -0.000000028246 -1757.30620313412 -0.000000001698 -1757.30620313428 -0.000000000167 -1757.30620313426 0.000000000024 -1757.30620313427 -0.000000000010 -1757.30620313 19 1.751056496723e+03 -7.488830972334e+03 2.310490414755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 3.60D+02 9.91D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 1.37D+02 1.91D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 6.86D-01 1.00D-01. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 8.01D-04 2.39D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 1.44D-07 6.43D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 2.42D-11 4.45D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 6.04D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.550 -8.210 184.256 7.063 1.324 91.829 346.251 -28.343 349.757 23.479 17.053 150.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1846.200S 2017-05-17T23:16:17.000+02:00 -100.72660 -100.71926 -18.82673 -18.81906 -18.81528 -18.79995 -18.78419 -18.76946 -10.05282 -9.99656 -9.99210 -9.99206 -9.98884 -9.98878 -9.98452 -9.96619 -9.95329 -9.94805 -9.20549 -9.19811 -7.03137 -7.02404 -7.01749 -7.01708 -7.01011 -7.00963 -1.03468 -1.00991 -0.98118 -0.97146 -0.95915 -0.94065 -0.83714 -0.80487 -0.76761 -0.72755 -0.69960 -0.67210 -0.65023 -0.63293 -0.59194 -0.56456 -0.55775 -0.51978 -0.49901 -0.48629 -0.47703 -0.45865 -0.44549 -0.43745 -0.43328 -0.42165 -0.41604 -0.41549 -0.40283 -0.39472 -0.38328 -0.37828 -0.37053 -0.35430 -0.34605 -0.34217 -0.33753 -0.32206 -0.30836 -0.30362 -0.29194 -0.28687 -0.28037 -0.27497 -0.26917 -0.25915 -0.25168 -0.23587 -0.21762 -0.20730 -0.07368 -0.06224 -0.05498 -0.05177 -0.01348 0.00424 0.02349 0.03674 0.04892 0.06187 0.08447 0.10092 0.10400 0.11595 0.12090 0.12604 0.14501 0.15147 0.16392 0.16663 0.17321 0.17744 0.18346 0.19042 0.19591 0.20881 0.21397 0.22619 0.23459 0.23783 0.25426 0.26030 0.27218 0.27472 0.28457 0.28865 0.30444 0.31514 0.32839 0.33337 0.34806 0.36817 0.37299 0.38067 0.38541 0.38971 0.40228 0.41034 0.42230 0.42630 0.44151 0.45178 0.47212 0.48874 0.50051 0.50671 0.52310 0.52568 0.53955 0.55048 0.57672 0.59508 0.61674 0.63336 0.63593 0.66265 0.66893 0.68170 0.69053 0.70091 0.71295 0.72762 0.72933 0.75088 0.75838 0.76984 0.79649 0.81338 0.82889 0.83673 0.84990 0.86431 0.87036 0.88601 0.89352 0.90764 0.92120 0.93124 0.95516 0.96405 0.98285 0.99783 1.01684 1.03648 1.05488 1.06626 1.07836 1.08875 1.10348 1.11113 1.12257 1.13372 1.15381 1.17440 1.20124 1.21477 1.25315 1.33644 1.58225 1.67119 1.67860 1.72566 1.73109 1.76300 5.87606 5.88994 5.89365 5.90493 5.94325 5.95314 8.84012 8.87448 22.21504 22.41331 22.49518 22.51203 22.53853 22.54832 22.60743 22.64647 22.67650 22.78940 41.44557 41.49610 41.50308 41.51356 41.53259 41.55084 217.74531 217.78859 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 O O O O O O C C C C C C C C C C H H H H H H H H H H 0.008797 -0.013377 -0.326784 -0.263766 -0.412685 -0.422727 -0.399112 -0.208882 1.044548 -0.386821 -0.638486 -0.736565 0.381970 0.363182 0.007976 0.152251 -0.510869 -0.514702 0.292039 0.364760 0.387151 0.228638 0.241889 0.249819 0.220633 0.267337 0.238083 0.385701 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 Cl Cl O O O O O O C C C C C C C C C C 0.008797 -0.013377 -0.326784 -0.263766 -0.047925 -0.035575 -0.013411 -0.208882 1.044548 -0.094782 -0.638486 -0.736565 0.381970 0.363182 0.007976 0.152251 0.209477 0.211351 0.00000 1.70077890e+00 -5.45763081e-01 1.03042260e+00 1.86549842e+02 -8.20977046e+00 1.84255532e+02 7.06301664e+00 1.32420366e+00 9.18290797e+01 -6.3282 -0.0015 0.0010 0.0016 4.0810 8.2626 35.7370 44.9278 54.6374 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 35.7262 44.9147 54.6046 67.4609 74.4174 81.2363 112.4032 121.6771 144.9143 149.4064 169.9483 183.2166 201.5232 210.5291 212.1914 238.5565 260.6016 289.7214 314.0586 320.2143 333.7585 363.9301 375.0710 417.7650 425.7746 447.0327 490.2383 504.0486 594.7849 602.0896 608.9020 641.6262 656.6258 682.6650 721.5821 738.4891 811.3502 842.3525 857.2054 890.4834 929.5879 995.3555 1032.6957 1054.7592 1062.7339 1112.9123 1113.6213 1149.1267 1151.7931 1169.7591 1238.6146 1245.2076 1277.2659 1294.3188 1311.5055 1377.6169 1387.2128 1403.3985 1422.0485 1439.2438 1448.8242 1456.6550 1459.2522 1476.8984 1477.4798 1581.9235 1583.5473 1664.9390 2987.1341 2990.2104 3051.8723 3096.0087 3101.2652 3135.6399 3140.6517 3421.1144 3516.2721 3523.6475 7.2388 4.2046 3.1040 5.7735 3.4003 4.3816 2.2800 5.0589 2.0274 1.4520 5.2992 2.8624 4.9582 4.3599 4.7992 5.9387 5.8007 8.7353 6.0102 4.7560 3.3457 9.3867 7.9557 8.2988 5.6421 5.6222 5.1120 6.6118 1.7978 3.0854 1.3527 3.1701 8.7842 6.6488 7.8320 6.5335 9.3983 7.1742 7.8108 6.7711 9.5750 7.0786 5.0266 5.4213 2.8415 1.2376 1.2331 1.5075 1.4439 3.6575 1.8444 1.3055 1.6336 3.2745 3.0125 3.6724 2.4473 1.5418 1.9411 1.3104 1.6539 1.0515 1.2012 1.0535 1.0556 6.7408 10.7903 9.5763 1.0318 1.0329 1.0821 1.1025 1.0998 1.1042 1.1053 1.0633 1.0642 1.0651 0.0054 0.0050 0.0055 0.0155 0.0111 0.0170 0.0170 0.0441 0.0251 0.0191 0.0902 0.0566 0.1186 0.1139 0.1273 0.1991 0.2321 0.4320 0.3493 0.2873 0.2196 0.7325 0.6594 0.8534 0.6026 0.6620 0.7239 0.9897 0.3747 0.6590 0.2955 0.7689 2.2315 1.8256 2.4027 2.0994 3.6451 2.9992 3.3815 3.1635 4.8749 4.1319 3.1584 3.5535 1.8908 0.9032 0.9010 1.1729 1.1286 2.9487 1.6672 1.1926 1.5702 3.2320 3.0529 4.1064 2.7748 1.7891 2.3127 1.5993 2.0455 1.3146 1.5070 1.3539 1.3577 9.9388 15.9421 15.6402 5.4243 5.4412 5.9381 6.2261 6.2322 6.3964 6.4234 7.3324 7.7528 7.7916 0.7378 5.0145 2.8481 1.7613 1.3866 3.6521 0.9839 0.4696 0.9687 1.0980 4.0437 43.3679 11.9361 41.2409 9.6718 26.0787 4.5940 0.2496 14.2021 7.9477 94.3894 1.3632 2.6111 0.8283 10.8525 2.6048 17.8673 1.8572 132.2356 91.6063 65.7271 35.8085 8.5489 12.7708 71.8686 5.1039 2.9752 30.5944 35.6740 13.9138 92.4519 198.7313 40.2899 136.4109 72.5247 8.4183 4.0954 3.4036 9.0882 10.8857 290.7332 36.8838 130.7302 93.2559 30.7549 26.1596 67.4023 40.6689 59.5538 47.1384 78.8945 9.7666 8.2790 32.5887 4.9049 5.4615 23.4228 235.0378 61.0519 65.6125 14.7136 22.4844 28.5898 14.5573 10.8567 95.6414 30.0342 21.6642 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 -0.07 0.06 0.03 -0.03 -0.02 0.04 0.01 -0.10 -0.02 -0.03 0.08 0.09 -0.17 -0.05 0.01 0.01 -0.04 -0.06 0.42 0.15 -0.12 0.03 -0.21 0.01 -0.04 0.06 0.01 -0.04 0.06 0.00 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