Gaussian 09 GINC-KIMIK2076 CBGUSER 000013963 EM64L-G09RevD.01 20-Apr-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 344.2309999999999 0 1 AuxInfo=1/0/N:21,20,16,19,15,13,14,17,18,22,6,7,9,10,8,11,12,3,4,5,1,2/E:(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1,16.1,17.1/rA:30SSOOOO1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s1;s2;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2532.inp" -scrdir="/scratch/" chk=000013963.chk nprocshared=4 mem=3GB #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 000013963 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 32 32 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 3 3 4 5 6 7 8 13 13 13 14 15 15 16 16 17 18 19 20 20 21 21 21 4 7 9 10 5 8 11 12 14 22 17 18 22 29 30 14 15 16 19 20 21 17 23 18 19 24 22 25 26 27 28 1.6434 1.6325 1.4513 1.4515 1.6442 1.6323 1.4515 1.4513 1.4093 1.3862 1.3631 1.3616 1.2261 0.9859 0.986 1.3956 1.4691 1.4013 1.3961 1.3406 1.5008 1.3996 1.0874 1.3938 1.3908 1.0865 1.4726 1.0859 1.0953 1.0953 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 4 4 7 7 9 5 5 5 8 8 11 14 1 2 1 2 14 14 15 3 3 13 13 13 20 13 13 17 4 4 16 5 5 17 14 14 18 15 15 22 15 15 15 26 26 27 3 3 6 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 7 9 10 9 10 10 8 11 12 11 12 12 22 17 18 29 30 15 16 16 13 19 19 20 21 21 17 23 23 16 18 18 17 19 19 18 24 24 22 25 25 26 27 28 27 28 28 6 20 20 103.8698 109.0275 107.5994 107.9009 107.3599 119.931 103.8453 108.9926 107.6503 107.901 107.3659 119.9296 121.5329 118.9119 118.9627 115.2709 115.2765 118.62 117.6328 123.7472 121.1272 116.5821 122.2907 118.96 119.9232 121.1168 120.7376 120.8814 118.3808 119.2586 120.3798 120.3616 120.6331 119.5862 119.7806 119.1967 120.3434 120.4598 123.0607 120.9359 116.0034 110.8031 110.8076 111.8967 108.9245 107.1185 107.128 122.0689 116.6992 121.2318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 7 9 10 4 9 10 8 11 12 5 11 12 22 22 14 14 1 1 2 2 15 15 16 16 14 14 16 16 14 14 15 15 3 3 13 13 13 13 21 21 13 13 13 20 20 20 13 13 23 23 4 4 16 16 5 5 17 17 15 15 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 7 7 7 5 5 5 8 8 8 14 14 22 22 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 17 17 17 29 29 29 18 18 18 30 30 30 13 19 6 20 16 18 17 19 3 19 3 19 20 21 20 21 17 23 17 23 18 24 18 24 22 25 22 25 26 27 28 26 27 28 4 18 4 18 5 19 5 19 14 24 14 24 3 6 3 6 -174.8389 -60.0009 71.5361 -46.5969 -162.2329 67.1998 -174.8105 -59.9995 71.5481 -46.6162 -162.2011 67.2291 0.0155 179.9842 179.9714 0.0043 -90.0017 89.9986 90.0178 -90.0038 -0.0212 -179.988 179.9709 0.0041 0.0068 -179.9923 -179.9848 0.0161 -0.0078 -179.8211 179.9839 0.1705 -179.9707 0.1526 -0.0024 -179.8791 0.0134 179.9974 -179.9875 -0.0036 60.4614 -60.5711 179.9376 -119.5377 119.4298 -0.0615 -179.9897 0.01 -0.1718 179.828 -0.0302 179.9915 179.9701 -0.0082 -179.9741 -0.0976 0.0044 179.881 -0.0191 -179.9864 179.9962 0.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 12246 NPrTT= 62612 LenC2= 10170 LenP2D= 31733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00554 0.00682 0.00786 0.01287 0.01379 0.01585 0.01670 0.01725 0.01846 0.01964 0.02059 0.02084 0.02093 0.02176 0.02185 0.02281 0.02349 0.02718 0.03283 0.05412 0.06141 0.07182 0.07286 0.08099 0.08626 0.10091 0.12360 0.13233 0.15228 0.15842 0.15983 0.15999 0.16016 0.16038 0.16056 0.16276 0.16829 0.17295 0.18041 0.18989 0.20539 0.23356 0.23533 0.23959 0.24281 0.24584 0.25028 0.25081 0.25182 0.26010 0.27643 0.28142 0.30687 0.32418 0.34161 0.34220 0.34246 0.34881 0.35068 0.35256 0.35303 0.35821 0.38024 0.40923 0.41842 0.42846 0.43000 0.45207 0.45864 0.46559 0.46757 0.47532 0.49462 0.50520 0.51208 0.54375 0.55922 0.58343 0.91743 0.92360 0.94551 0.95231 1.08384 RFO step: Lambda=-3.65559573D-07. 1 2 3 0.00191157 0.00000329 0.00000000 0.00000298 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4.76605 3.51568 3.06139 3.11041 3.99487 3.32168 3.04541 3.01563 2.59677 2.82169 2.50276 2.55156 2.33626 1.89697 2.00571 2.74105 2.76631 2.64974 2.66970 2.61118 2.85076 2.71439 2.06107 2.80873 2.66246 2.06522 2.75179 2.06614 2.09047 2.09095 2.08037 1.45258 2.49062 1.63343 1.82628 1.88327 2.04631 1.66479 1.84045 1.87614 1.96280 1.91166 2.14179 2.11846 1.88956 2.03617 1.81661 1.82712 2.07465 2.06075 2.14767 2.11908 2.02988 2.13412 2.07506 2.09086 2.11715 2.12322 2.10933 2.05041 2.09366 2.11518 2.07380 2.10708 2.09412 2.07916 2.09324 2.09467 2.09471 2.16723 2.11301 2.00294 1.93403 1.93988 1.94178 1.86958 1.89187 1.88414 2.01820 2.01085 2.25412 2.32376 -2.12140 0.44541 -0.11361 -2.60662 1.48506 -1.48122 0.52763 2.83945 0.66859 -1.23693 2.60105 0.02019 -3.13658 -3.13159 0.01708 -1.10487 2.00063 1.10617 -2.11691 -0.04619 3.11149 3.11082 -0.01469 0.03340 -3.09264 -3.12441 0.03273 0.04094 -3.12383 -3.08455 0.03387 3.11661 0.01137 -0.04029 3.13765 0.00497 -3.13306 3.13077 -0.00726 0.98338 -1.09340 3.08950 -2.14228 2.06413 -0.03616 3.09256 -0.01380 -0.02661 -3.13296 -0.08629 3.13610 3.01962 -0.04119 -2.99443 0.11081 0.06698 -3.11096 -0.03000 3.11983 3.10824 -0.02512 -0.00006 0.00007 -0.00006 -0.00004 -0.00006 -0.00004 -0.00006 0.00004 -0.00002 -0.00007 -0.00002 -0.00004 0.00001 0.00000 0.00030 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00007 0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00011 -0.00012 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00012 0.00011 0.00001 -0.00001 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 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00024 0.00012 -0.00008 0.00016 -0.00139 0.00008 -0.00024 -0.00009 -0.00003 0.00008 -0.00005 0.00007 -0.00004 -0.00002 0.00035 -0.00007 -0.00005 0.00003 0.00006 -0.00005 0.00000 -0.00016 0.00003 0.00005 -0.00010 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00041 0.00020 -0.00020 -0.00038 0.00024 -0.00006 -0.00022 0.00058 0.00004 -0.00027 0.00067 -0.00068 0.00000 -0.00109 0.00041 0.00008 0.00021 -0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00003 0.00004 0.00004 -0.00008 0.00006 -0.00013 0.00008 0.00021 -0.00020 -0.00001 -0.00013 0.00013 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00002 0.00007 -0.00008 0.00001 -0.00002 -0.00004 0.00006 -0.00127 -0.00131 -0.00155 0.00215 0.00188 0.00205 0.00000 -0.00022 -0.00064 -0.00047 -0.00095 -0.00037 0.00005 0.00011 -0.00005 -0.00020 -0.00065 -0.00052 0.00072 0.00082 0.00004 -0.00002 0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00019 -0.00012 -0.00019 -0.00012 0.00006 0.00003 0.00011 0.00008 -0.00019 -0.00014 -0.00014 -0.00010 0.00046 0.00036 0.00032 0.00042 0.00032 0.00028 0.00041 0.00029 0.00035 0.00023 -0.00021 -0.00032 -0.00008 -0.00019 -0.00010 -0.00007 -0.00001 0.00002 0.00027 0.00010 0.00023 0.00006 -0.00036 -0.00002 -0.00003 0.00000 -0.00008 -0.00004 -0.00003 0.00005 -0.00003 -0.00006 0.00005 0.00004 0.00001 0.00000 0.00030 -0.00001 -0.00002 0.00003 0.00006 0.00002 0.00000 0.00001 0.00001 -0.00010 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00043 -0.00047 0.00011 0.00022 -0.00017 0.00004 -0.00004 0.00021 -0.00034 0.00002 -0.00010 0.00019 0.00001 -0.00052 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00011 0.00009 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00086 -0.00003 -0.00069 0.00249 0.00283 0.00276 0.00045 0.00050 0.00065 -0.00045 -0.00067 -0.00086 0.00010 0.00006 -0.00005 -0.00012 -0.00032 -0.00036 0.00027 0.00011 0.00001 0.00005 0.00004 0.00009 -0.00009 0.00006 -0.00013 0.00003 -0.00005 0.00013 -0.00001 0.00017 -0.00004 -0.00004 -0.00009 -0.00008 0.00007 0.00008 -0.00009 -0.00008 0.00043 0.00047 0.00041 0.00059 0.00063 0.00057 -0.00002 0.00002 -0.00020 -0.00016 -0.00013 0.00002 -0.00017 -0.00002 0.00021 0.00020 0.00005 0.00004 0.00003 -0.00005 0.00002 -0.00006 -0.00012 0.00011 -0.00011 0.00016 -0.00146 0.00005 -0.00027 -0.00005 -0.00006 0.00003 -0.00001 0.00011 -0.00003 -0.00002 0.00064 -0.00009 -0.00006 0.00006 0.00012 -0.00002 0.00000 -0.00015 0.00004 -0.00005 -0.00016 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00085 -0.00028 -0.00009 -0.00016 0.00007 -0.00003 -0.00026 0.00079 -0.00030 -0.00025 0.00057 -0.00049 0.00001 -0.00161 0.00036 0.00008 0.00021 -0.00002 -0.00007 0.00009 0.00003 -0.00007 0.00004 0.00003 0.00005 -0.00008 0.00002 -0.00014 0.00012 0.00017 -0.00020 0.00004 -0.00024 0.00022 0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00010 0.00011 -0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00004 0.00005 -0.00213 -0.00134 -0.00223 0.00464 0.00472 0.00481 0.00045 0.00028 0.00001 -0.00092 -0.00162 -0.00123 0.00016 0.00017 -0.00010 -0.00032 -0.00097 -0.00088 0.00098 0.00093 0.00005 0.00004 0.00009 0.00007 -0.00008 0.00004 -0.00012 0.00000 -0.00024 0.00001 -0.00020 0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00011 -0.00006 -0.00023 -0.00018 0.00089 0.00083 0.00073 0.00101 0.00095 0.00085 0.00039 0.00031 0.00014 0.00006 -0.00034 -0.00030 -0.00025 -0.00021 0.00011 0.00013 0.00004 0.00006 0.00030 0.00005 0.00025 0.00000 4.76594 3.51579 3.06128 3.11057 3.99341 3.32172 3.04515 3.01559 2.59671 2.82171 2.50276 2.55167 2.33623 1.89695 2.00635 2.74096 2.76625 2.64980 2.66982 2.61116 2.85077 2.71424 2.06111 2.80868 2.66230 2.06522 2.75176 2.06613 2.09047 2.09092 2.08037 1.45342 2.49035 1.63334 1.82612 1.88334 2.04628 1.66452 1.84124 1.87584 1.96256 1.91223 2.14130 2.11847 1.88795 2.03653 1.81669 1.82733 2.07463 2.06069 2.14776 2.11911 2.02981 2.13416 2.07509 2.09091 2.11707 2.12324 2.10919 2.05053 2.09382 2.11498 2.07384 2.10684 2.09434 2.07918 2.09320 2.09465 2.09476 2.16723 2.11300 2.00295 1.93393 1.93999 1.94177 1.86962 1.89181 1.88416 2.01819 2.01080 2.25416 2.32163 -2.12274 0.44317 -0.10897 -2.60190 1.48987 -1.48077 0.52791 2.83946 0.66767 -1.23855 2.59982 0.02035 -3.13640 -3.13169 0.01676 -1.10583 1.99976 1.10715 -2.11598 -0.04614 3.11153 3.11090 -0.01462 0.03333 -3.09260 -3.12453 0.03273 0.04070 -3.12381 -3.08475 0.03392 3.11662 0.01136 -0.04027 3.13765 0.00486 -3.13312 3.13054 -0.00744 0.98427 -1.09257 3.09023 -2.14127 2.06508 -0.03531 3.09295 -0.01349 -0.02647 -3.13290 -0.08662 3.13580 3.01937 -0.04139 -2.99433 0.11094 0.06702 -3.11090 -0.02969 3.11988 3.10849 -0.02513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000038 0.009122 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.486429e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 3 3 4 5 6 7 8 13 13 13 14 15 15 16 16 17 18 19 20 20 21 21 21 4 7 9 10 5 8 11 12 14 22 17 18 22 29 30 14 15 16 19 20 21 17 23 18 19 24 22 25 26 27 28 2.5221 1.8604 1.62 1.646 2.114 1.7578 1.6116 1.5958 1.3742 1.4932 1.3244 1.3502 1.2363 1.0038 1.0614 1.4505 1.4639 1.4022 1.4127 1.3818 1.5086 1.4364 1.0907 1.4863 1.4089 1.0929 1.4562 1.0934 1.1062 1.1065 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 4 4 7 7 9 5 5 5 8 8 11 14 1 2 1 2 14 14 15 3 3 13 13 13 20 13 13 17 4 4 16 5 5 17 14 14 18 15 15 22 15 15 15 26 26 27 3 3 6 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 7 9 10 9 10 10 8 11 12 11 12 12 22 17 18 29 30 15 16 16 13 19 19 20 21 21 17 23 23 16 18 18 17 19 19 18 24 24 22 25 25 26 27 28 27 28 28 6 20 20 83.2266 142.7022 93.5886 104.6381 107.9035 117.245 95.3853 105.4497 107.4949 112.4604 109.5299 122.7155 121.3789 108.264 116.6641 104.0843 104.6862 118.8689 118.0726 123.0523 121.4145 116.3038 122.2758 118.8924 119.7977 121.3038 121.6516 120.8557 117.48 119.9577 121.1908 118.82 120.7267 119.984 119.1272 119.9337 120.0155 120.018 124.1729 121.0666 114.7602 110.8117 111.1471 111.256 107.1188 108.3964 107.9534 115.6341 115.213 129.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 9 10 4 9 10 8 11 12 5 11 12 22 22 14 14 1 1 2 2 15 15 16 16 14 14 16 16 14 14 15 15 3 3 13 13 13 13 21 21 13 13 13 20 20 20 13 13 23 23 4 4 16 16 5 5 17 17 15 15 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 4 4 4 7 7 7 5 5 5 8 8 8 14 14 22 22 17 17 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 17 17 17 29 29 29 18 18 18 30 30 30 13 19 6 20 16 18 17 19 3 19 3 19 20 21 20 21 17 23 17 23 18 24 18 24 22 25 22 25 26 27 28 26 27 28 4 18 4 18 5 19 5 19 14 24 14 24 3 6 3 133.1419 -121.5472 25.52 -6.5092 -149.3482 85.0878 -84.8676 30.2311 162.6884 38.3076 -70.8707 149.029 1.1568 -179.7125 -179.4269 0.9788 -63.3041 114.6279 63.3786 -121.2899 -2.6463 178.2754 178.2366 -0.8417 1.9139 -177.1952 -179.0156 1.8753 2.3457 -178.982 -176.7318 1.9405 178.5688 0.6514 -2.3087 179.7739 0.2847 -179.5112 179.3799 -0.416 56.3435 -62.6471 177.0153 -122.7436 118.2658 -2.0718 177.1905 -0.7904 -1.5248 -179.5057 -4.9438 179.6852 173.0112 -2.3598 -171.5684 6.349 3.8377 -178.2449 -1.7187 178.7531 178.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 344.2309999999999 AuxInfo=1/0/N:21,20,16,19,15,13,14,17,18,22,6,7,9,10,8,11,12,3,4,5,1,2/E:(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1,14.1,16.1,17.1/rA:30SSOOOO1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s1;s2;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595979 0.000000 6.491607 5.649129 0.000000 1.643388 3.558418 5.535441 0.000000 3.556397 1.644174 4.765175 2.776967 0.000000 8.518268 7.876370 2.286781 7.608816 7.051883 0.000000 1.632451 5.118099 7.967367 2.579113 4.510138 10.023779 0.000000 5.117782 1.632338 7.027753 4.511893 2.579211 9.272251 5.335121 0.000000 1.451306 4.338720 6.454517 2.522335 3.094131 8.559855 2.495521 4.563140 0.000000 1.451474 5.843537 6.620034 2.499992 4.689950 8.403207 2.487095 6.514354 2.513007 0.000000 4.339213 1.451452 6.194804 3.096499 2.522566 8.360586 4.563905 2.495544 4.519128 5.538250 0.000000 5.843315 1.451347 5.256844 4.691673 2.501355 7.345381 6.514514 2.486996 5.537480 6.981234 2.513006 0.000000 4.652924 5.182011 2.442828 3.670046 4.181861 4.081718 6.065637 6.628578 5.073028 4.551674 5.238551 5.380259 0.000000 5.127673 4.636042 1.409298 4.127176 3.647360 3.565735 6.574256 6.049932 5.193892 5.322463 5.044418 4.552814 1.395632 0.000000 5.795492 6.604362 2.829086 4.915259 5.649419 3.575033 7.179699 8.082835 6.327965 5.396942 6.581553 6.707673 1.469122 2.463806 0.000000 3.411077 4.659000 3.699698 2.383617 3.670497 5.481085 4.729306 6.017772 4.083696 3.358322 4.466802 5.216399 1.401334 2.392841 2.531686 0.000000 2.593223 3.425494 4.172341 1.363105 2.393874 6.263512 3.867620 4.673856 3.061508 3.131581 3.317177 4.210791 2.434604 2.764157 3.805201 1.399554 0.000000 3.421885 2.593313 3.666177 2.392179 1.361570 5.929436 4.670630 3.866532 3.312959 4.207803 3.061570 3.133063 2.820305 2.403703 4.288126 2.423538 1.393829 0.000000 4.644510 3.409312 2.386611 3.657076 2.378719 4.673391 6.004203 4.727726 4.454068 5.201261 4.078741 3.362655 2.445096 1.396061 3.767572 2.792046 2.408926 1.390842 0.000000 6.960942 7.289799 2.434011 6.074429 6.365166 2.354628 8.402221 8.776483 7.330213 6.613536 7.435062 7.151832 2.421287 2.787214 1.340561 3.722605 4.854885 5.040393 4.182319 0.000000 5.952845 7.497762 4.329897 5.207831 6.572990 4.830222 7.181616 8.952737 6.750316 5.266043 7.233294 7.785125 2.571110 3.835462 1.500833 2.999344 4.398873 5.238144 5.015341 2.475702 0.000000 7.330405 6.918167 1.386154 6.404392 6.037767 1.226073 8.820914 8.349154 7.445216 7.219740 7.318409 6.544020 2.855728 2.439439 2.473795 4.255039 5.069038 4.840026 3.676483 1.472633 3.856094 0.000000 3.429499 5.441313 4.603860 2.593107 4.533358 6.148530 4.574188 6.743975 4.407095 3.032567 5.019369 6.118496 2.170373 3.391591 2.790548 1.087431 2.141982 3.395944 3.879002 4.115282 2.668332 4.937870 0.000000 5.452113 3.464043 2.595692 4.543482 2.625552 4.768745 6.760314 4.614382 5.036010 6.120085 4.433474 3.065944 3.423772 2.159136 4.622913 3.878449 3.397622 2.155664 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0.000000 2.238552 5.395364 8.215652 2.715660 4.974876 10.214539 0.985926 5.746408 3.360730 2.817647 4.590900 6.767143 6.169512 6.807776 7.197562 4.780155 4.060767 5.019512 6.343371 8.469898 7.059554 8.994717 4.468107 7.164696 9.301337 6.593742 6.672939 8.090545 0.000000 5.394407 2.238563 7.043167 4.976102 2.715681 9.269255 5.745728 0.985995 4.589464 6.766294 3.360812 2.817891 6.864165 6.159074 8.323385 6.356832 5.022043 4.059401 4.779848 8.937535 9.277839 8.403088 7.150187 4.510447 10.022882 9.268325 9.214273 10.306070 6.285419 0.000000 0.3320714 0.1737928 0.1252154 -18.85495 -18.85116 -18.80848 -18.80828 -18.80456 -18.80356 -18.77164 -10.05038 -10.02726 -10.02261 -10.02144 -9.97146 -9.97086 -9.96252 -9.95869 -9.94256 -9.92681 -8.00861 -8.00845 -6.02698 -6.02680 -6.02624 -6.02608 -6.02575 -6.02563 -1.18020 -1.17793 -1.06253 -1.05738 -1.04688 -1.02609 -1.02551 -1.01836 -1.01744 -0.97692 -0.85349 -0.80518 -0.76060 -0.75099 -0.70283 -0.69065 -0.68361 -0.64395 -0.64054 -0.61323 -0.60550 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74097 1.22750 0.97492 1.00704 1.20651 0.22033 1.79790 1.79998 1.79882 0.20831 0.20774 0.20818 0.72556 0.74960 0.73411 0.41074 0.32558 0.37506 0.74097 1.22750 0.97491 1.00705 1.20680 0.21973 1.79786 1.80003 1.79878 0.20832 0.20771 0.20819 0.72515 0.75028 0.73357 0.41438 0.32187 0.37559 1.13231 0.85932 0.94988 0.88411 0.99090 1.22693 1.23488 0.10974 0.38764 0.43544 1.13226 0.85934 0.93511 0.93402 1.12808 1.19869 1.15369 0.30946 0.38630 0.42964 1.13226 0.85935 0.93513 0.93228 1.12103 1.20583 1.15411 0.30416 0.38970 0.42934 1.13251 0.85914 0.97856 0.84927 1.11228 1.21356 1.05938 0.25629 0.36271 0.35975 1.13238 0.85934 0.94863 0.94560 1.06758 1.30082 1.08494 0.39224 0.50335 0.31672 1.13238 0.85934 0.94867 0.94560 1.06311 1.30416 1.08603 0.38933 0.50506 0.31811 1.13263 0.85890 0.97387 1.00473 1.21118 1.16102 1.00938 0.43211 0.38810 0.29536 1.13259 0.85896 0.96811 0.99934 1.13421 1.02365 1.23566 0.38331 0.30985 0.43788 1.13263 0.85890 0.97377 1.00462 1.21241 1.16171 1.00751 0.43360 0.38811 0.29476 1.13260 0.85895 0.96937 0.99970 1.13909 1.01683 1.23516 0.38374 0.30387 0.43506 1.17424 0.81377 0.75020 0.46441 0.93165 0.89391 0.82959 -0.12173 -0.18959 0.12564 1.17438 0.81374 0.77049 0.33895 0.82054 0.89610 0.84186 -0.03455 0.00054 0.14349 1.17442 0.81386 0.76601 0.31825 0.92333 0.89059 0.76994 -0.15648 -0.05067 0.13815 1.17430 0.81388 0.74972 0.60200 0.91300 0.92355 0.80636 0.10407 0.18355 0.22061 1.17427 0.81383 0.76260 0.31587 0.81604 0.89468 0.88516 -0.01933 -0.02293 0.16016 1.17429 0.81386 0.76607 0.31017 0.81624 0.90018 0.87479 -0.06412 -0.02870 0.16056 1.17427 0.81397 0.75047 0.56609 0.90435 0.93310 0.82142 0.11258 0.18651 0.21435 1.17432 0.81397 0.75257 0.57793 0.96989 0.87258 0.80466 0.16141 0.16052 0.21430 1.17413 0.81428 0.72337 0.73131 0.95162 0.88453 0.92370 0.25897 0.15154 0.19281 1.17449 0.81395 0.80175 0.21382 0.81005 0.88758 0.79863 0.06439 0.15817 0.15807 0.51138 0.20626 0.50486 0.19004 0.51223 0.21723 0.50936 0.23828 0.50994 0.24535 0.51164 0.23949 0.46535 0.11504 0.46488 0.11397 0.7423 3.8221 1.9609 4.3594 -155.6086 -143.7976 -142.0726 -18.9093 -9.3824 20.1871 -8.4490 3.3620 5.0870 -18.9093 -9.3824 20.1871 -22.6642 4.1221 -4.7849 -10.8592 82.0189 40.0554 -38.5473 -0.9539 6.7354 61.6839 -7332.7451 -3389.4072 -608.9594 -393.4262 -197.7794 -18.0046 202.2712 24.2022 62.2176 -1545.4770 -1187.3816 -578.4840 192.8072 -35.2832 0.1488 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 0 0 344.2309999999999 AuxInfo=1/0/N:21,20,16,19,15,13,17,18,14,22,4,5,6,3;7,9,10,1;8,11,12,2/E:;2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1;2*2.1,3.1,4.3/rA:30S3S3OO1O1O1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.475469 0.000000 6.739550 6.342342 0.000000 2.522088 3.321183 5.537189 0.000000 4.620670 2.113993 4.752592 2.863946 0.000000 8.603374 8.617916 2.314139 7.653330 7.063714 0.000000 1.860418 5.931233 7.779333 2.952165 5.659093 9.580299 0.000000 4.340244 1.757755 7.146541 2.577294 2.873353 9.421348 4.546506 0.000000 1.620016 6.431264 8.011348 3.935212 5.590819 9.843281 2.758426 5.156009 0.000000 1.645958 6.217487 5.779775 3.096737 4.983260 7.378444 2.837789 5.433277 2.788375 0.000000 6.137674 1.611563 6.015168 3.668851 2.980137 8.149615 6.319967 2.802017 7.351049 6.633189 0.000000 6.623891 1.595804 7.392165 4.752194 3.007301 9.653067 7.192348 2.740755 7.318441 7.483294 2.814891 0.000000 4.721149 5.608531 2.463750 3.675093 4.235387 4.138644 5.492011 5.851278 6.171838 3.708148 5.306564 6.988740 0.000000 5.470695 5.242746 1.374150 4.163664 3.670964 3.572228 6.465371 5.872700 6.805375 4.650846 5.000634 6.426999 1.450501 0.000000 5.575286 7.040916 2.876142 4.908918 5.693905 3.673562 6.205285 7.221342 6.980258 4.268362 6.625232 8.441506 1.463869 2.509421 0.000000 3.553534 4.864859 3.714308 2.391069 3.749622 5.537241 4.156677 4.766544 5.105406 2.834993 4.687230 6.340261 1.402180 2.446281 2.519529 0.000000 3.195094 3.520171 4.213003 1.324406 2.466383 6.345282 3.944423 3.416125 4.657822 3.129548 3.635108 4.964275 2.478532 2.839557 3.837223 1.436393 0.000000 4.267499 2.975555 3.665999 2.449921 1.350227 5.965862 5.270492 3.530331 5.501207 4.232191 3.247714 4.185304 2.890776 2.442812 4.351894 2.516088 1.486318 0.000000 5.302701 4.058461 2.367416 3.708805 2.389472 4.680427 6.384035 4.888653 6.536904 4.884576 4.045460 5.102744 2.507652 1.412745 3.822174 2.865126 2.496553 1.408913 0.000000 6.816614 7.882050 2.490484 6.108788 6.427053 2.433556 7.562713 8.281401 8.151514 5.467604 7.411956 9.184160 2.450889 2.832756 1.381777 3.751846 4.928319 5.121328 4.244759 0.000000 5.448942 7.794658 4.384191 5.190098 6.622010 4.953040 5.755718 7.674326 6.825786 4.059793 7.373364 9.282909 2.571669 3.890956 1.508559 2.981569 4.415831 5.308950 5.077469 2.520151 0.000000 7.419581 7.672584 1.493172 6.470429 6.127940 1.236296 8.350883 8.348188 8.708138 6.210380 7.230836 8.810805 2.908021 2.500925 2.508023 4.309063 5.177209 4.941822 3.764752 1.456187 3.888423 0.000000 3.303602 5.514415 4.625771 2.607389 4.623806 6.216552 3.530366 5.122214 4.885641 2.514013 5.304536 7.036990 2.173565 3.450000 2.775465 1.090673 2.167627 3.493891 3.955318 4.142374 2.639443 4.982298 0.000000 6.207211 4.269740 2.584218 4.612424 2.642457 4.758202 7.363215 5.376294 7.325661 5.857559 4.319615 5.019955 3.492174 2.175978 4.685019 3.957719 3.494982 2.172555 1.092869 4.863023 6.034141 4.077125 5.048021 0.000000 7.592087 8.948185 3.463393 7.054304 7.512874 2.694994 8.256535 9.300310 8.889445 6.146410 8.432564 10.268756 3.458345 3.924536 2.159616 4.668889 5.927960 6.201884 5.335580 1.093352 2.752460 2.156277 4.890425 5.923491 0.000000 4.660838 7.764933 4.868539 4.877170 6.523103 5.634999 5.048099 7.442112 5.926196 3.176455 7.550540 9.228712 2.852876 4.209877 2.164565 2.923893 4.267378 5.287738 5.248515 3.262783 1.106228 4.540541 2.408620 6.247364 3.545057 0.000000 5.507679 7.578995 4.899582 4.995363 6.690960 5.609510 5.478457 7.400938 6.977954 4.337336 7.007274 9.128111 2.901422 4.270439 2.168969 2.988433 4.369889 5.404012 5.333497 3.241444 1.106484 4.531188 2.440695 6.331066 3.501636 1.780068 0.000000 6.415310 8.861847 4.904688 6.288777 7.648611 4.965252 6.697075 8.774444 7.712775 4.948497 8.393686 10.340520 3.494769 4.673629 2.166071 4.066891 5.500093 6.323284 5.959785 2.630458 1.100886 4.086357 3.728186 6.847746 2.398666 1.790073 1.785274 0.000000 2.319001 5.278520 7.364919 2.375078 5.203404 9.216529 1.003831 3.976813 3.514450 3.155265 5.492021 6.632019 5.080188 6.028438 5.873919 3.693612 3.417783 4.777786 5.912962 7.237777 5.512596 7.982568 3.104294 6.897579 7.975257 4.974933 5.103156 6.506482 0.000000 3.406513 2.272047 6.496007 1.528777 2.654092 8.730060 3.681134 1.061375 4.422190 4.407468 3.041870 3.538265 4.975356 5.165378 6.303522 3.808023 2.506584 2.950591 4.348248 7.424281 6.682525 7.606837 4.105875 5.010694 8.417354 6.405102 6.436089 7.783324 3.104511 0.000000 0.2656138 0.1659065 0.1132531 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= 240 240 240 240 240 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 62612 LenC2= 10035 LenP2D= 30990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 241 241 241 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1931.10339399529 -1930.26186514066 0.841528854627 -1931.22856845518 -0.966703314524 -1928.33762656408 2.890941891103 -1932.06995311271 -3.732326548628 -1932.07135108826 -0.001397975555 -1932.20919853729 -0.137847449027 -1932.21082289018 -0.001624352890 -1932.21329687519 -0.002473985007 -1932.21352720408 -0.000230328896 -1932.21355388177 -0.000026677691 -1932.21356042019 -0.000006538413 -1932.21346870247 0.000091717713 -1932.21346811873 0.000000583740 -1932.21346963871 -0.000001519977 -1932.21347128394 -0.000001645227 -1932.21347137911 -0.000000095175 -1932.21347138581 -0.000000006703 -1932.21347138605 -0.000000000233 -1932.21347138608 -0.000000000029 -1932.21347138609 -0.000000000016 -1932.21347139 21 1.928988277628e+03 -9.135201831657e+03 2.983621462739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92031693e-01 1.50374272e+00 7.71458246e-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 29 30 16 16 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028634269 -0.003956442 0.024378638 0.028638956 0.002391916 -0.023908084 0.027520401 -0.014933531 -0.007806292 0.005890057 -0.037429768 0.078250774 0.004357830 0.038295574 -0.077189201 -0.020162333 -0.026994676 -0.013412716 0.061558212 0.003308468 0.031372293 0.061706045 -0.001654900 -0.031179838 0.037133261 -0.079662993 -0.128327169 -0.096946648 0.135851394 -0.006666304 0.035028427 0.080692659 0.128024396 -0.093956397 -0.136653298 0.006200241 -0.010100262 0.014951697 0.008230638 -0.010793777 -0.018407080 -0.009895661 0.025125324 0.017875800 0.009080989 0.005643412 0.004975427 0.003077570 -0.030109992 0.005804648 0.000930635 -0.025846319 -0.000644422 0.001261442 -0.005732191 -0.009133185 -0.005069533 -0.014868860 -0.016812794 -0.008264998 -0.001806198 0.000442031 -0.000003653 -0.013624377 0.036720502 0.018324160 0.000255328 0.003730893 0.001121404 -0.000569896 -0.004150872 -0.001323059 -0.005343794 -0.001104959 -0.000591486 0.004934081 0.005404513 -0.001825196 0.004918096 0.001795743 0.005479432 -0.004389816 -0.000560379 -0.000236970 0.001427285 0.003161675 0.007905533 0.001479873 -0.003303641 -0.007937985 0.136653298 0.039455716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1932.40007332748 -1932.40009490353 -0.000021576052 -1932.40005443637 0.000040467154 -1932.40008707207 -0.000032635700 -1932.40008047103 0.000006601042 -1932.40009154479 -0.000011073754 -1932.40009969834 -0.000008153550 -1932.40009982089 -0.000000122556 -1932.40009983294 -0.000000012044 -1932.40009983280 0.000000000137 -1932.40009983386 -0.000000001056 -1932.40009983395 -0.000000000096 -1932.40009983399 -0.000000000039 -1932.40009983390 0.000000000090 -1932.40009983 14 1.925467812509e+03 -8.854910281658e+03 2.846748984754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.363696 -88.305216 -18.881620 -18.851655 -18.849159 -18.847333 -18.844152 -18.843136 -18.825275 -18.821745 -18.821343 -18.819946 -10.086875 -10.060185 -10.050557 -10.044239 -10.007312 -10.002598 -9.988688 -9.980291 -9.980248 -9.948097 -7.953706 -7.897107 -5.973788 -5.972975 -5.969912 -5.917737 -5.916781 -5.911069 -1.072727 -1.062508 -1.024377 -1.012884 -1.011521 -0.994734 -0.964734 -0.958541 -0.940017 -0.921703 -0.855465 -0.815998 -0.750719 -0.731672 -0.711244 -0.669694 -0.642279 -0.639309 -0.631895 -0.605393 -0.558395 -0.551862 -0.530477 -0.522876 -0.495187 -0.491226 -0.478926 -0.475410 -0.469780 -0.460253 -0.456766 -0.449177 -0.437664 -0.437495 -0.428705 -0.425561 -0.423007 -0.416749 -0.407543 -0.392455 -0.392243 -0.388206 -0.377636 -0.363996 -0.358533 -0.346633 -0.328863 -0.326513 -0.318870 -0.312901 -0.305786 -0.302712 -0.301151 -0.297333 -0.294314 -0.290178 -0.286415 -0.277036 -0.272336 -0.255504 -0.236474 -0.208320 -0.150135 -0.135047 -0.121033 -0.099952 -0.088121 -0.063899 -0.060903 -0.020299 -0.009991 -0.006709 0.002454 0.022506 0.040661 0.050119 0.059866 0.080228 0.082084 0.097148 0.100636 0.114227 0.121718 0.125055 0.136152 0.142017 0.167206 0.181365 0.188220 0.193930 0.207555 0.208750 0.211194 0.230767 0.233071 0.243299 0.252297 0.266202 0.278549 0.283561 0.296847 0.297638 0.308002 0.323790 0.328120 0.343100 0.345752 0.349332 0.354096 0.362745 0.366289 0.371216 0.386373 0.391886 0.403441 0.420327 0.423072 0.435029 0.437672 0.441563 0.455952 0.461748 0.473224 0.478903 0.500726 0.506659 0.517844 0.530424 0.535870 0.539895 0.550005 0.565144 0.568306 0.579156 0.586200 0.594080 0.602523 0.605654 0.616243 0.638242 0.649193 0.664114 0.677528 0.685647 0.696166 0.701222 0.710267 0.723120 0.725907 0.740559 0.749385 0.754164 0.773217 0.776658 0.783846 0.794537 0.813003 0.825311 0.829631 0.842866 0.847893 0.887489 0.898813 0.917065 0.920956 0.940634 0.952001 0.958511 0.970389 0.998833 1.008889 1.028860 1.036371 1.054075 1.079519 1.100039 1.129505 1.170295 1.233643 1.269754 1.306295 1.319534 1.336042 1.359084 1.369440 1.410263 1.498692 1.538674 1.619441 1.664254 1.681924 1.739821 4.956944 4.970395 4.975255 4.998394 5.018352 5.073532 7.075964 7.097566 22.190006 22.386935 22.445171 22.495498 22.510702 22.570395 22.588562 22.637890 22.660858 22.700847 41.333410 41.339095 41.348226 41.356723 41.402994 41.408702 41.452393 41.484592 41.492848 41.510915 191.268431 191.293955 121.098533 121.097877 29.114457 29.117536 29.117370 29.117466 29.117989 29.116349 29.119142 29.118758 29.118335 29.116283 15.956504 15.954430 15.955136 15.955308 15.955422 15.952184 15.952338 15.952296 15.953187 15.955023 18.408201 18.405325 17.469786 17.474896 17.481202 17.467168 17.472454 17.480082 2.519768 2.592304 2.538581 2.635363 2.742598 2.712088 2.811825 2.896972 2.775483 2.903429 1.652368 1.616877 1.764440 1.939242 1.543312 2.923960 2.387897 2.694074 1.912871 1.620569 1.753846 1.781738 1.725106 1.737933 2.037422 2.200937 1.836505 1.740391 2.118327 1.592312 1.729888 1.814102 2.304218 2.283561 1.129214 1.887829 1.710026 1.897043 2.121850 1.705483 1.920908 1.819533 2.191003 2.041770 2.120528 1.678805 2.230206 2.322036 2.457352 2.375966 2.210046 2.071415 2.164262 2.467544 2.339369 2.377134 2.448225 2.088615 2.217004 2.329396 2.621159 3.029343 2.102614 3.210001 3.321659 1.849764 1.931861 3.304487 3.230285 2.065390 3.039071 3.130262 2.826455 1.710536 1.603898 2.103667 1.475094 1.510073 1.856218 1.579497 1.554114 1.774543 0.986535 1.898151 2.148808 1.930229 1.897019 1.208060 2.002159 1.555527 1.871898 1.799674 1.622887 1.683012 1.753796 1.647430 1.939094 2.005240 1.570082 1.822235 2.068982 1.749572 1.867841 2.263558 2.177641 2.049106 2.313776 1.786636 2.307558 2.366913 1.802202 1.802469 2.364924 2.055253 2.006128 2.504029 2.570710 2.079985 2.541791 2.697747 2.226128 2.629068 2.385824 2.863211 2.558498 2.596632 2.556502 2.702595 2.729997 2.644642 2.740748 2.565741 2.533870 2.571590 2.399202 2.463266 2.559847 2.496423 2.579480 2.382843 2.468807 2.398205 2.634953 2.570396 2.636865 2.541653 2.525071 2.580941 2.581931 2.623373 2.579328 2.630072 2.599159 2.654939 2.487327 2.603986 2.727687 2.735814 2.572567 2.711180 2.739398 2.881200 2.867717 2.997163 2.906897 2.977339 2.998453 2.971411 2.814804 2.959039 2.874003 2.922285 2.730329 2.669013 3.080471 3.031279 3.046725 3.158990 2.927413 2.851673 3.855315 3.609571 4.798229 3.455289 4.774563 4.130428 4.906270 4.901405 5.168674 5.302836 5.324842 5.397495 13.811633 13.821623 13.836536 13.840786 13.875434 13.886888 29.586756 29.596251 57.410796 57.409199 57.405360 57.409880 57.397873 57.394359 57.398611 57.400914 57.392871 57.381318 105.859487 105.857195 105.855629 105.856509 105.853400 105.852024 105.846880 105.840904 105.840504 105.838308 495.024121 495.082379 1.925467812509D+03 PT21043.200S 2017-04-20T15:39:07.000+02:00 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 29 30 S S O O O O O O O O O O C C C C C C C C C C H H H H H H H H 1.281154 1.281307 -0.211151 -0.466578 -0.463189 -0.183450 -0.551606 -0.551790 -0.467279 -0.483562 -0.468030 -0.474363 0.327914 0.234462 0.412606 -0.491038 0.219661 0.276670 -0.477114 -0.502150 -0.806274 0.119104 0.282363 0.305097 0.270535 0.252353 0.244715 0.248870 0.419613 0.421150 0.00000 -18.84733 -18.84415 -18.84314 -18.82527 -18.82174 -18.82134 -18.81995 -10.08688 -10.06018 -10.05056 -10.04424 -10.00731 -10.00260 -9.98869 -9.98029 -9.98025 -9.94810 -7.95371 -7.89711 -5.97379 -5.97297 -5.96991 -5.91774 -5.91678 -5.91107 -1.07273 -1.06251 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0.20952 0.20931 0.20899 0.68239 0.67317 0.69368 0.42771 0.36232 0.35751 1.13244 0.85918 0.95926 0.90376 0.98933 1.21397 1.20389 0.13578 0.38834 0.43434 1.13249 0.85923 0.95511 0.92979 1.06509 1.22447 1.08051 0.25530 0.46834 0.44159 1.13266 0.85899 0.97574 0.92660 1.10181 1.20408 1.01449 0.31668 0.38698 0.39571 1.13258 0.85905 0.98701 0.85495 1.10122 1.22778 1.02967 0.23708 0.36378 0.34695 1.13268 0.85915 0.96905 0.96880 1.25684 1.12053 0.94828 0.54512 0.46138 0.29606 1.13264 0.85908 0.96755 0.96920 1.08161 0.94559 1.31377 0.43943 0.26434 0.55238 1.13294 0.85879 0.99457 1.01308 1.11354 1.08917 1.02568 0.42251 0.43124 0.38024 1.13290 0.85886 0.98706 1.00980 0.89495 1.10080 1.24096 0.30601 0.46028 0.50981 1.13293 0.85878 0.99283 1.00888 1.09056 1.24994 0.89595 0.42300 0.48399 0.31554 1.13296 0.85871 0.99898 1.01162 1.08977 1.00203 1.14049 0.40849 0.34914 0.42935 1.17429 0.81380 0.75049 0.49404 0.93358 0.88119 0.81365 -0.13395 -0.17726 0.14781 1.17448 0.81372 0.78005 0.36208 0.80853 0.92001 0.78888 -0.01845 -0.00642 0.14313 1.17449 0.81386 0.76889 0.36494 0.92157 0.89578 0.73118 -0.12140 -0.11261 0.15336 1.17439 0.81382 0.75819 0.60201 0.91304 0.92264 0.76837 0.09725 0.16072 0.21359 1.17447 0.81383 0.77777 0.34935 0.83790 0.88883 0.78713 0.00877 0.01127 0.13170 1.17447 0.81390 0.77666 0.36009 0.88146 0.84894 0.79152 -0.01855 0.04593 0.16660 1.17432 0.81400 0.75178 0.58163 0.89670 0.93210 0.80690 0.11767 0.16255 0.21399 1.17433 0.81405 0.75139 0.57267 0.95648 0.87594 0.80249 0.10933 0.16802 0.22656 1.17415 0.81430 0.72168 0.75025 0.95468 0.86679 0.92700 0.25403 0.13896 0.19651 1.17465 0.81386 0.80612 0.25617 0.79879 0.86447 0.77585 0.04842 0.16013 0.15853 0.50788 0.19675 0.50093 0.19088 0.50675 0.22248 0.50126 0.22192 0.50395 0.24897 0.50875 0.24276 0.47253 0.14563 0.42559 0.16141 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 29 30 S S O O O O O O O O O O C C C C C C C C C C H H H H H H H H 1.061025 1.161948 -0.220288 -0.411912 -0.313732 -0.140056 -0.557893 -0.525599 -0.461748 -0.501415 -0.452399 -0.421533 0.302373 0.233989 0.409942 -0.424026 0.218996 0.158983 -0.451638 -0.451248 -0.798340 0.143017 0.295363 0.308188 0.270774 0.276824 0.247081 0.248493 0.381836 0.412994 0.00000 -2.25071043e+00 9.88995652e-01 1.53591900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7207 2.5138 3.9039 7.3679 -171.0291 -160.4461 -146.3849 -15.9284 1.2249 12.6426 -11.7424 -1.1594 12.9018 -15.9284 1.2249 12.6426 -130.3245 32.4405 30.7039 -138.2395 79.3908 66.2743 -59.4084 12.5177 34.2719 12.8438 -7799.9870 -4273.9779 -810.9837 -147.0986 51.0832 198.5697 293.9265 136.5181 289.2078 -2068.2390 -1299.2792 -851.5856 116.7089 72.6834 58.9425 0 -1932.4000998 2.64E-9 5.469E-5 -8.7302043,-0.8619916,9.5921959,-11.8423744,0.9106742,9.3994332 C01 [X(C10H8O10S2)] -2.2507104 0.9889957 1.535919 @ -0.000095507 -0.000035045 -0.000073378 -0.000092531 0.000055466 0.000072656 -0.000038755 0.000045933 0.000023066 0.000005707 0.000012860 -0.000008081 0.000062759 0.000033034 -0.000002662 -0.000016118 0.000006466 0.000007115 0.000004207 0.000059256 0.000058212 0.000156176 -0.000249016 0.000016055 -0.000004845 -0.000032539 0.000059429 0.000035782 -0.000019729 -0.000000223 0.000044449 0.000005436 -0.000048647 0.000012975 -0.000021541 -0.000045452 -0.000040063 0.000025632 0.000020049 -0.000027930 0.000023748 0.000007647 0.000024124 -0.000016387 0.000004006 0.000058182 -0.000034214 -0.000020331 0.000015798 -0.000006883 -0.000040605 -0.000040168 -0.000041368 -0.000000558 0.000027216 0.000011376 0.000007311 -0.000010684 0.000011495 0.000000697 -0.000002934 -0.000005224 0.000033812 0.000070342 -0.000039513 -0.000038192 0.000001799 0.000014741 0.000006923 -0.000005260 -0.000001017 -0.000002851 0.000001965 0.000001872 0.000009020 0.000000830 0.000003270 -0.000006783 0.000006701 0.000006157 -0.000007359 0.000003054 -0.000000656 0.000011027 0.000046112 -0.000032784 -0.000014005 -0.000203380 0.000219174 -0.000027897 344.2309999999999 AuxInfo=1/0/N:21,20,16,19,15,13,17,18,14,22,4,5,6,3;7,9,10,1;8,11,12,2/E:;2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1;2*2.1,3.1,4.3/rA:30S3S3OO1O1O1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000013963 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H8O10S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2309999999999 0 1 AuxInfo=1/0/N:21,20,16,19,15,13,17,18,14,22,4,5,6,3;7,9,10,1;8,11,12,2/E:;2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1;2*2.1,3.1,4.3/rA:30S3S3OO1O1O1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4389.inp" -scrdir="/scratch/" chk=000013963-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 000013963 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 32 32 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000352 0.000074 0.103564 0.023690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.539198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.2933933938 252 584 252 90 90 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 30 30 30 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 0 0 344.2309999999999 AuxInfo=1/0/N:21,20,16,19,15,13,17,18,14,22,4,5,6,3;7,9,10,1;8,11,12,2/E:;2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1;2*2.1,3.1,4.3/rA:30S3S3OO1O1O1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.475469 0.000000 6.739550 6.342342 0.000000 2.522087 3.321183 5.537189 0.000000 4.620670 2.113992 4.752592 2.863946 0.000000 8.603374 8.617916 2.314138 7.653330 7.063714 0.000000 1.860418 5.931233 7.779333 2.952165 5.659093 9.580299 0.000000 4.340243 1.757756 7.146541 2.577294 2.873353 9.421348 4.546506 0.000000 1.620016 6.431264 8.011348 3.935211 5.590819 9.843280 2.758427 5.156009 0.000000 1.645958 6.217486 5.779775 3.096737 4.983260 7.378444 2.837788 5.433276 2.788375 0.000000 6.137674 1.611564 6.015168 3.668852 2.980137 8.149615 6.319967 2.802017 7.351049 6.633189 0.000000 6.623891 1.595804 7.392165 4.752194 3.007301 9.653067 7.192348 2.740756 7.318441 7.483294 2.814891 0.000000 4.721150 5.608531 2.463750 3.675093 4.235388 4.138643 5.492011 5.851278 6.171838 3.708148 5.306565 6.988740 0.000000 5.470694 5.242746 1.374151 4.163664 3.670964 3.572228 6.465370 5.872699 6.805374 4.650845 5.000634 6.426999 1.450500 0.000000 5.575286 7.040917 2.876142 4.908918 5.693905 3.673561 6.205285 7.221342 6.980258 4.268362 6.625233 8.441506 1.463869 2.509421 0.000000 3.553534 4.864859 3.714308 2.391070 3.749622 5.537240 4.156678 4.766544 5.105406 2.834994 4.687231 6.340261 1.402180 2.446280 2.519529 0.000000 3.195094 3.520172 4.213004 1.324406 2.466384 6.345282 3.944422 3.416125 4.657821 3.129548 3.635108 4.964275 2.478533 2.839558 3.837224 1.436393 0.000000 4.267499 2.975555 3.665999 2.449921 1.350227 5.965861 5.270492 3.530331 5.501207 4.232191 3.247714 4.185304 2.890776 2.442812 4.351895 2.516088 1.486320 0.000000 5.302700 4.058461 2.367415 3.708805 2.389473 4.680426 6.384035 4.888654 6.536904 4.884576 4.045461 5.102744 2.507651 1.412745 3.822173 2.865125 2.496554 1.408913 0.000000 6.816614 7.882050 2.490485 6.108788 6.427053 2.433556 7.562713 8.281401 8.151514 5.467604 7.411956 9.184160 2.450889 2.832756 1.381777 3.751845 4.928320 5.121328 4.244759 0.000000 5.448942 7.794659 4.384191 5.190099 6.622010 4.953040 5.755719 7.674326 6.825786 4.059793 7.373364 9.282909 2.571669 3.890955 1.508559 2.981569 4.415831 5.308951 5.077468 2.520150 0.000000 7.419581 7.672584 1.493173 6.470430 6.127940 1.236295 8.350883 8.348189 8.708138 6.210380 7.230837 8.810805 2.908021 2.500925 2.508024 4.309063 5.177209 4.941822 3.764751 1.456187 3.888423 0.000000 3.303602 5.514415 4.625771 2.607389 4.623807 6.216552 3.530365 5.122213 4.885641 2.514014 5.304536 7.036990 2.173566 3.450000 2.775466 1.090674 2.167626 3.493891 3.955318 4.142374 2.639443 4.982299 0.000000 6.207211 4.269740 2.584218 4.612424 2.642457 4.758202 7.363214 5.376294 7.325660 5.857559 4.319615 5.019954 3.492174 2.175978 4.685019 3.957718 3.494982 2.172554 1.092869 4.863023 6.034141 4.077124 5.048021 0.000000 7.592088 8.948186 3.463393 7.054304 7.512874 2.694994 8.256535 9.300311 8.889445 6.146410 8.432564 10.268756 3.458345 3.924536 2.159617 4.668889 5.927960 6.201885 5.335579 1.093352 2.752460 2.156277 4.890426 5.923491 0.000000 4.660839 7.764934 4.868539 4.877170 6.523103 5.634998 5.048099 7.442113 5.926197 3.176456 7.550541 9.228712 2.852876 4.209877 2.164564 2.923893 4.267378 5.287739 5.248515 3.262782 1.106228 4.540541 2.408621 6.247364 3.545057 0.000000 5.507680 7.578995 4.899583 4.995364 6.690961 5.609510 5.478457 7.400938 6.977954 4.337337 7.007275 9.128112 2.901423 4.270439 2.168970 2.988433 4.369890 5.404012 5.333497 3.241444 1.106485 4.531188 2.440695 6.331066 3.501637 1.780068 0.000000 6.415310 8.861848 4.904689 6.288778 7.648611 4.965252 6.697075 8.774444 7.712775 4.948497 8.393686 10.340520 3.494770 4.673629 2.166071 4.066891 5.500093 6.323285 5.959784 2.630458 1.100886 4.086358 3.728186 6.847746 2.398667 1.790072 1.785275 0.000000 2.319001 5.278521 7.364919 2.375077 5.203404 9.216529 1.003831 3.976813 3.514450 3.155265 5.492021 6.632019 5.080188 6.028437 5.873919 3.693612 3.417782 4.777786 5.912962 7.237777 5.512596 7.982568 3.104294 6.897578 7.975257 4.974933 5.103156 6.506482 0.000000 3.406513 2.272047 6.496007 1.528777 2.654091 8.730059 3.681134 1.061375 4.422189 4.407467 3.041870 3.538265 4.975357 5.165378 6.303523 3.808023 2.506584 2.950591 4.348248 7.424281 6.682525 7.606837 4.105875 5.010693 8.417354 6.405102 6.436089 7.783324 3.104511 0.000000 C10H8O10S2 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 0 0 344.2309999999999 AuxInfo=1/0/N:21,20,16,19,15,13,17,18,14,22,4,5,6,3;7,9,10,1;8,11,12,2/E:;2*(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,13.1;2*2.1,3.1,4.3/rA:30S3S3OO1O1O1OOO1O1O1O1C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;;s3s13;s13;s13;s4s16;s5s17;s14s18;s15;s15;s3s6s20;s16;s19;s20;s21;s21;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2656138 0.1659065 0.1132531 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= 12246 NPrTT= 62612 LenC2= 10035 LenP2D= 30990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1931.25060423185 -1931.51176303394 -0.261158802088 -1925.48921759871 6.022545435231 -1931.41865677515 -5.929439176441 -1928.29552175478 3.123135020366 -1932.02571030897 -3.730188554188 -1931.40360022967 0.622110079305 -1931.93067298507 -0.527072755402 -1931.87409212148 0.056580863589 -1932.19484859689 -0.320756475409 -1932.36857308073 -0.173724483841 -1932.36581645864 0.002756622095 -1932.28523472239 0.080581736244 -1932.38814773691 -0.102913014515 -1932.39957022583 -0.011422488920 -1932.39982541178 -0.000255185951 -1932.40010522259 -0.000279810808 -1932.40013994480 -0.000034722218 -1932.40015082699 -0.000010882185 -1932.40008195664 0.000068870354 -1932.39954218585 0.000539770781 -1932.40002224713 -0.000480061274 -1932.40008431749 -0.000062070364 -1932.40008418907 0.000000128425 -1932.40008568606 -0.000001496996 -1932.40008580963 -0.000000123569 -1932.40008581506 -0.000000005430 -1932.40008581572 -0.000000000654 -1932.40008581607 -0.000000000352 -1932.40008581624 -0.000000000171 -1932.40008581628 -0.000000000039 -1932.40008581627 0.000000000009 -1932.40008582 32 1.925468138078e+03 -8.854911129693e+03 2.846749512406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212554 IEndB= 212554 NGot= 402653184 MDV= 402521027 LenX= 402521027 LenY= 402457082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.57D-14 1.08D-09 XBig12= 1.52D+04 8.56D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.57D-14 1.08D-09 XBig12= 6.44D+03 1.10D+01. 90 vectors produced by pass 2 Test12= 1.57D-14 1.08D-09 XBig12= 5.25D+01 8.31D-01. 90 vectors produced by pass 3 Test12= 1.57D-14 1.08D-09 XBig12= 9.12D-02 5.32D-02. 84 vectors produced by pass 4 Test12= 1.57D-14 1.08D-09 XBig12= 6.16D-05 6.64D-04. 28 vectors produced by pass 5 Test12= 1.57D-14 1.08D-09 XBig12= 9.13D-09 9.25D-06. 4 vectors produced by pass 6 Test12= 1.57D-14 1.08D-09 XBig12= 2.32D-12 1.66D-07. 2 vectors produced by pass 7 Test12= 1.57D-14 1.08D-09 XBig12= 1.63D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.42D-13 Solved reduced A of dimension 478 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.550 43.592 349.159 -0.171 -3.443 140.063 1998.1341247 .8243136 .199 -139.193 -376.214 476.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3452.400S 2017-04-20T15:54:00.000+02:00 -88.36369 -88.30520 -18.88161 -18.85166 -18.84915 -18.84733 -18.84414 -18.84314 -18.82527 -18.82176 -18.82134 -18.81994 -10.08688 -10.06017 -10.05055 -10.04423 -10.00731 -10.00259 -9.98868 -9.98029 -9.98025 -9.94810 -7.95370 -7.89710 -5.97378 -5.97297 -5.96991 -5.91773 -5.91677 -5.91106 -1.07272 -1.06251 -1.02438 -1.01288 -1.01152 -0.99473 -0.96473 -0.95854 -0.94002 -0.92171 -0.85546 -0.81600 -0.75072 -0.73167 -0.71124 -0.66969 -0.64228 -0.63931 -0.63189 -0.60539 -0.55839 -0.55186 -0.53047 -0.52287 -0.49519 -0.49122 -0.47892 -0.47540 -0.46977 -0.46025 -0.45676 -0.44917 -0.43766 -0.43749 -0.42870 -0.42556 -0.42300 -0.41674 -0.40754 -0.39245 -0.39224 -0.38820 -0.37764 -0.36399 -0.35853 -0.34663 -0.32886 -0.32651 -0.31887 -0.31290 -0.30579 -0.30271 -0.30115 -0.29733 -0.29431 -0.29018 -0.28641 -0.27704 -0.27234 -0.25550 -0.23647 -0.20832 -0.15013 -0.13504 -0.12104 -0.09995 -0.08811 -0.06390 -0.06090 -0.02029 -0.00999 -0.00670 0.00247 0.02251 0.04068 0.05012 0.05988 0.08024 0.08211 0.09715 0.10064 0.11423 0.12172 0.12505 0.13616 0.14204 0.16722 0.18139 0.18825 0.19396 0.20757 0.20878 0.21124 0.23082 0.23312 0.24336 0.25235 0.26620 0.27861 0.28357 0.29687 0.29765 0.30802 0.32380 0.32812 0.34310 0.34576 0.34936 0.35411 0.36277 0.36629 0.37122 0.38640 0.39188 0.40344 0.42033 0.42310 0.43501 0.43769 0.44157 0.45596 0.46173 0.47324 0.47892 0.50070 0.50667 0.51781 0.53045 0.53584 0.53990 0.55000 0.56516 0.56831 0.57914 0.58620 0.59412 0.60252 0.60566 0.61627 0.63823 0.64918 0.66413 0.67753 0.68564 0.69617 0.70123 0.71027 0.72313 0.72591 0.74056 0.74940 0.75416 0.77325 0.77667 0.78384 0.79455 0.81302 0.82535 0.82964 0.84287 0.84790 0.88753 0.89886 0.91707 0.92101 0.94065 0.95203 0.95853 0.97041 0.99893 1.00892 1.02890 1.03638 1.05408 1.07951 1.10005 1.12954 1.17034 1.23375 1.26975 1.30631 1.31955 1.33603 1.35909 1.36944 1.41025 1.49867 1.53866 1.61944 1.66423 1.68191 1.73984 4.95695 4.97037 4.97523 4.99843 5.01837 5.07351 7.07597 7.09757 22.19001 22.38694 22.44517 22.49551 22.51071 22.57039 22.58856 22.63790 22.66086 22.70085 41.33340 41.33910 41.34823 41.35672 41.40299 41.40870 41.45240 41.48460 41.49285 41.51092 191.26844 191.29396 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 29 30 S S O O O O O O O O O O C C C C C C C C C C H H H H H H H H 1.061081 1.161987 -0.220352 -0.412017 -0.313760 -0.140072 -0.557903 -0.525600 -0.461790 -0.501338 -0.452442 -0.421548 0.302165 0.234292 0.409924 -0.424219 0.219372 0.158908 -0.451603 -0.451356 -0.798319 0.143051 0.295404 0.308179 0.270776 0.276834 0.247078 0.248493 0.381824 0.412951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O O O O O C C C C C C C C C C 1.061081 1.161987 -0.220352 -0.412017 -0.313760 -0.140072 -0.176079 -0.112650 -0.461790 -0.501338 -0.452442 -0.421548 0.302165 0.234292 0.409924 -0.128814 0.219372 0.158908 -0.143424 -0.180580 -0.025913 0.143051 0.00000 -2.39789073e+00 3.97784620e-01 1.57894111e+00 4.44549993e+02 4.35916542e+01 3.49158735e+02 -1.71335499e-01 -3.44277056e+00 1.40062801e+02 -5.6860 -2.0195 -0.0016 0.0008 0.0012 5.6959 21.4370 29.2824 30.9046 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 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|A|A|A|A|A|A 21.2881 29.2674 30.8353 33.8852 43.3589 62.8626 86.9597 96.2238 98.7564 112.6457 132.0136 157.8976 174.3114 180.1870 193.3507 207.0211 221.4090 234.6344 251.2921 279.8464 287.0081 301.2312 316.1348 320.4845 340.2405 354.0051 367.9198 382.4011 394.2189 397.5415 414.5971 482.2535 486.9031 512.3964 529.5795 549.2474 563.4631 610.9660 623.8430 649.8025 684.8122 718.5592 731.2686 740.6323 752.7076 774.9467 834.1505 857.4108 862.0738 862.3968 881.1939 883.8550 888.5821 989.8089 990.1065 1044.7837 1048.7693 1051.1659 1100.6972 1158.4982 1206.6323 1227.4668 1253.8100 1298.0547 1332.5900 1364.1783 1380.8765 1404.8728 1425.4171 1455.0311 1463.1287 1471.2437 1483.4867 1571.5143 1609.4621 1700.8540 2430.2276 2983.7781 3061.0885 3112.1373 3177.2088 3189.3478 3203.8624 3448.1671 12.2119 10.3386 7.3162 13.1122 11.9714 8.1276 10.9844 9.6991 12.6382 9.8530 10.9958 6.6432 2.6164 6.8582 3.4897 1.6656 7.7931 5.6624 8.6420 7.6379 9.6404 7.2526 5.8446 10.1985 2.0884 3.1203 8.7172 7.6182 6.9901 11.4719 5.5177 4.4664 5.3703 13.9803 5.9573 5.0713 7.4543 10.3180 9.1837 4.7683 5.9205 6.2674 3.8217 5.4097 7.5097 16.0352 1.1702 4.0795 1.6218 6.0280 8.6355 1.5870 1.4029 3.0788 4.2789 3.9758 1.5778 1.1707 2.6797 4.5467 3.1654 1.8625 1.6016 3.0100 4.2710 1.4664 3.4181 1.3048 2.6822 7.2435 1.0497 1.1404 5.2546 6.0272 6.8596 11.3348 1.0810 1.0390 1.0970 1.0986 1.0924 1.0931 1.0924 1.0657 0.0033 0.0052 0.0041 0.0089 0.0133 0.0189 0.0489 0.0529 0.0726 0.0737 0.1129 0.0976 0.0468 0.1312 0.0769 0.0421 0.2251 0.1837 0.3215 0.3524 0.4679 0.3877 0.3442 0.6172 0.1424 0.2304 0.6952 0.6564 0.6400 1.0682 0.5588 0.6120 0.7501 2.1626 0.9844 0.9014 1.3944 2.2692 2.1058 1.1863 1.6359 1.9066 1.2041 1.7484 2.5068 5.6737 0.4798 1.7670 0.7101 2.6414 3.9508 0.7305 0.6527 1.7772 2.4714 2.5570 1.0225 0.7621 1.9128 3.5953 2.7154 1.6533 1.4834 2.9881 4.4686 1.6079 3.8401 1.5173 3.2109 9.0353 1.3240 1.4544 6.8133 8.7701 10.4691 19.3197 3.7616 5.4498 6.0561 6.2689 6.4971 6.5513 6.6064 7.4657 2.4321 4.6925 1.1604 0.5121 0.3420 2.4135 1.1711 1.7713 4.3996 2.7219 3.6794 3.2141 1.8103 2.9403 2.3795 3.9759 8.8964 6.9159 8.9094 9.3784 9.2786 13.2959 7.4993 10.2047 60.6464 48.7350 37.8655 28.6580 14.1012 87.8005 44.5301 9.0505 7.8506 162.9019 15.8325 2.2155 7.6751 147.4421 12.7311 2.7199 9.7932 24.9089 6.5742 49.9880 16.3974 65.3195 71.2217 124.3589 2.4441 111.1839 62.3106 10.9469 55.4344 84.7891 26.3808 38.0679 10.6449 168.0171 143.0097 39.2832 12.0431 43.4136 5.9391 121.4755 28.0091 191.4520 43.1019 39.1982 2.7577 91.0212 20.7430 4.5331 30.9864 183.1327 89.9508 505.3575 342.5467 1.9610 4.2077 16.6242 0.0803 3.4825 1.3566 77.0566 16 16 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.12 0.05 0.04 -0.06 0.06 -0.01 -0.03 -0.12 0.05 -0.08 0.08 -0.08 -0.03 0.06 -0.03 -0.02 -0.23 0.12 0.43 -0.11 -0.02 -0.08 0.06 0.03 0.21 -0.12 -0.02 0.16 0.35 0.20 -0.09 0.04 -0.03 -0.02 0.07 0.02 -0.08 -0.02 -0.06 -0.04 -0.06 0.00 -0.10 -0.06 -0.05 -0.09 0.04 -0.10 -0.08 0.06 -0.08 -0.04 0.04 -0.04 -0.03 -0.02 0.00 -0.08 -0.13 0.01 -0.14 -0.04 -0.10 -0.04 -0.17 0.06 -0.11 0.07 -0.15 0.00 -0.05 0.04 -0.09 -0.17 0.02 -0.18 -0.03 -0.13 -0.12 0.02 -0.10 -0.15 -0.08 -0.10 0.17 -0.05 0.02 -0.08 0.06 -0.02 -0.04 0.12 0.03 -0.01 -0.04 0.03 -0.02 -0.05 0.04 0.04 -0.05 -0.16 -0.02 -0.15 -0.03 -0.02 -0.01 0.11 -0.02 -0.15 0.12 0.08 -0.04 -0.26 -0.10 0.33 0.16 -0.05 0.11 0.11 0.01 0.22 0.13 -0.07 -0.21 0.16 0.04 -0.02 -0.06 0.00 -0.05 -0.01 0.06 0.03 -0.08 0.05 -0.03 -0.10 0.04 -0.06 -0.11 0.00 -0.10 -0.05 -0.02 -0.09 0.00 0.04 0.04 -0.03 0.10 0.08 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