Gaussian 09 GINC-KIMIK2020 CBGUSER 000151147 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1536999999999 0 1 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10221.inp" -scrdir="/scratch/" chk=000151147.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 000151147 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 33 9 23 10 24 11 26 12 27 13 30 14 14 15 25 10 11 17 12 18 13 19 14 20 21 22 16 28 29 31 32 1.8192 1.3412 1.4352 0.9726 1.4337 0.9727 1.4334 0.972 1.4212 0.9725 1.4249 0.972 1.2303 1.3832 1.4443 1.0155 1.5383 1.536 1.0966 1.5351 1.0952 1.5274 1.096 1.5257 1.0965 1.0926 1.0947 1.5235 1.0954 1.0954 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 16 9 10 11 12 13 14 14 15 2 2 2 10 10 11 3 3 3 9 9 12 4 4 4 9 9 13 5 5 5 10 10 14 6 6 6 11 11 21 7 7 8 8 8 8 16 16 28 1 1 1 15 15 31 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 33 23 24 26 27 30 15 25 25 10 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 10 14 20 14 20 20 11 21 22 21 22 22 8 12 12 16 28 29 28 29 29 15 31 32 31 32 32 96.6037 107.4025 107.5191 107.5331 107.49 107.5935 123.0835 119.3025 117.6074 107.7153 108.0891 105.02 115.3938 110.1952 109.8687 106.9618 109.8758 104.5101 115.2223 109.8636 109.8326 107.2522 108.2762 107.0057 114.1156 109.9425 109.9593 108.9647 109.1446 107.4154 113.9775 109.4823 107.6534 108.6561 107.1218 107.8624 111.8365 112.0933 109.0697 124.9908 121.1037 113.8937 111.3806 107.5551 109.1787 111.0792 109.7147 107.8327 112.3425 108.445 107.7289 109.9019 110.4236 107.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 33 33 33 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 15 15 25 25 14 14 14 25 25 25 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 3 3 3 9 9 9 18 18 18 4 4 4 9 9 9 19 19 19 5 5 10 10 20 20 8 8 8 28 28 28 29 29 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 31 32 10 11 17 9 12 18 9 13 19 10 14 20 11 21 22 7 12 7 12 16 28 29 16 28 29 3 12 18 3 12 18 3 12 18 4 13 19 4 13 19 4 13 19 5 14 20 5 14 20 5 14 20 6 21 22 6 21 22 6 21 22 7 8 7 8 7 8 1 31 32 1 31 32 1 31 32 61.1944 -60.4772 -176.9699 179.0464 -55.6483 61.5989 56.4377 -177.8303 -60.0416 168.3261 -68.0928 50.3922 -171.2325 63.727 -52.7173 -71.0469 167.9688 50.681 -0.003 178.7546 -179.0411 -0.2835 89.9984 -148.0662 -31.3157 -90.9482 30.9872 147.7377 -52.2002 -174.6508 60.6738 -173.0274 64.522 -60.1535 61.8399 -60.6106 174.7139 54.3205 -65.5995 170.326 174.9445 55.0246 -69.05 -59.7542 -179.6741 56.2513 -67.3613 54.8041 175.4279 53.5156 175.681 -63.6953 178.2072 -59.6274 60.9964 62.2787 -179.6843 -56.8288 -178.3782 -60.3412 62.5143 -54.3127 63.7243 -173.4202 4.414 -174.3973 -117.6524 63.5363 120.7066 -58.1047 58.3321 179.169 -61.9563 -61.539 59.2978 178.1726 179.3332 -59.8299 59.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8046 LenP2D= 25769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.85D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00290 0.00314 0.00352 0.00359 0.00453 0.00519 0.00598 0.00753 0.01036 0.01195 0.01442 0.01569 0.01706 0.01779 0.03423 0.03938 0.04004 0.04358 0.04507 0.04680 0.04874 0.04974 0.05065 0.05423 0.05480 0.05569 0.05722 0.05943 0.06135 0.07475 0.07740 0.07991 0.08398 0.09360 0.11272 0.11618 0.12800 0.13842 0.13917 0.15091 0.15677 0.15909 0.16112 0.16229 0.16506 0.17032 0.17405 0.17827 0.18110 0.18838 0.19142 0.19995 0.20170 0.21247 0.21572 0.21984 0.22264 0.22764 0.24085 0.25165 0.26049 0.26376 0.28826 0.29341 0.29677 0.30320 0.31163 0.33804 0.33906 0.34082 0.34171 0.34184 0.34225 0.34235 0.34311 0.34348 0.34619 0.35629 0.38643 0.39608 0.40986 0.42177 0.42886 0.44857 0.45362 0.48167 0.51886 0.52422 0.52812 0.53097 0.55198 0.88480 RFO step: Lambda=-2.60444368D-08. 1 2 0.00102254 0.00000098 0.00000053 0.00000026 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 R32 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 A51 A52 A53 A54 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.59874 2.62138 2.78851 1.87738 2.76983 1.87977 2.82921 1.86975 2.74461 1.90033 2.76294 1.87775 2.40626 2.58457 2.77768 1.93865 2.90769 2.91163 2.09507 2.92883 2.10512 2.90429 2.09047 2.93454 2.09768 2.08454 2.09654 2.90878 2.09246 2.08729 2.08157 2.08135 1.67491 1.86297 1.85770 1.90949 1.83618 1.85145 2.13458 2.08705 2.01599 1.82675 1.92602 1.92035 2.02571 1.87410 1.88886 1.89859 1.89885 1.90721 1.94726 1.89988 1.91168 1.86660 1.81887 1.91397 2.01212 1.91910 1.92808 1.94966 1.88089 1.89125 1.94878 1.89185 1.90014 1.92926 1.84290 1.94726 1.93129 1.91068 1.90159 2.16928 2.06909 2.04467 1.93549 1.92298 1.86754 1.92735 1.92090 1.88811 1.96054 1.89114 1.81838 1.94425 1.93058 1.91444 1.20241 -0.95295 -2.99052 -3.01616 -0.82479 1.25837 0.71435 2.83896 -1.35772 1.49154 -2.65300 -0.58880 2.06987 -0.07692 -2.13043 -0.87257 -2.96189 1.25792 0.19579 -2.96437 3.00320 -0.15696 1.95882 -2.18509 -0.13632 -0.86120 1.27807 -2.95634 -0.98118 -3.07602 1.09549 -3.10847 1.07987 -1.03180 1.05957 -1.03528 3.13624 0.92999 -1.08292 3.00701 3.00377 0.99086 -1.20239 -1.17217 3.09811 0.90486 -1.48219 0.62549 2.71847 0.61250 2.72019 -1.47002 2.71728 -1.45822 0.63476 0.97517 3.01043 -1.17666 3.01523 -1.23269 0.86340 -1.07933 0.95593 3.05202 0.01127 -3.11286 -2.13607 1.02298 2.05902 -1.06511 1.03805 -3.11978 -0.98564 -1.09869 1.02668 -3.12237 3.10108 -1.05674 1.07740 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00005 -0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00012 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00007 -0.00008 -0.00014 -0.00006 -0.00008 -0.00004 -0.00004 0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00006 0.00000 0.00001 -0.00003 0.00009 -0.00005 0.00006 -0.00002 -0.00001 -0.00002 0.00003 0.00010 -0.00001 -0.00013 -0.00017 0.00005 0.00017 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00001 0.00004 -0.00017 -0.00017 -0.00019 -0.00029 -0.00035 -0.00030 0.00026 0.00024 0.00031 0.00015 0.00015 0.00021 -0.00120 -0.00104 -0.00116 0.00114 0.00116 0.00115 0.00063 0.00068 0.00002 0.00007 -0.00185 -0.00186 -0.00180 -0.00126 -0.00127 -0.00121 -0.00003 0.00005 -0.00005 0.00001 0.00008 -0.00002 0.00001 0.00008 -0.00002 0.00030 0.00026 0.00024 0.00023 0.00019 0.00017 0.00023 0.00019 0.00017 0.00006 -0.00001 0.00013 0.00001 -0.00005 0.00008 0.00004 -0.00002 0.00011 -0.00054 -0.00055 -0.00053 -0.00056 -0.00058 -0.00055 -0.00057 -0.00058 -0.00055 0.00095 0.00090 0.00094 0.00089 0.00088 0.00083 0.00004 -0.00001 0.00008 0.00009 0.00005 0.00014 0.00002 -0.00002 0.00007 -0.00006 0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00006 -0.00002 0.00000 -0.00004 -0.00007 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00006 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00013 0.00001 0.00006 -0.00007 -0.00004 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00004 0.00000 0.00000 -0.00008 0.00004 -0.00002 -0.00005 0.00006 0.00006 0.00004 -0.00006 0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00076 0.00076 0.00078 0.00006 0.00004 0.00005 0.00005 0.00002 0.00001 0.00023 0.00021 0.00025 -0.00025 -0.00016 -0.00024 0.00023 0.00028 0.00033 0.00000 0.00009 -0.00003 0.00006 -0.00071 -0.00071 -0.00072 -0.00067 -0.00067 -0.00068 -0.00021 -0.00023 -0.00015 -0.00022 -0.00024 -0.00016 -0.00019 -0.00021 -0.00013 -0.00004 -0.00008 -0.00006 -0.00001 -0.00005 -0.00003 -0.00005 -0.00009 -0.00007 0.00012 0.00008 0.00015 0.00013 0.00008 0.00016 0.00008 0.00004 0.00012 0.00032 0.00025 0.00024 0.00031 0.00025 0.00024 0.00029 0.00023 0.00022 0.00011 0.00002 0.00021 0.00013 0.00013 0.00005 0.00026 0.00029 0.00023 0.00025 0.00027 0.00022 0.00026 0.00028 0.00022 -0.00001 -0.00001 -0.00008 -0.00003 -0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00008 0.00000 -0.00005 0.00005 -0.00003 -0.00002 0.00003 -0.00008 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00008 0.00008 -0.00002 -0.00020 -0.00010 -0.00009 0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00005 -0.00007 0.00012 -0.00003 -0.00005 -0.00001 0.00004 0.00003 0.00003 -0.00015 -0.00023 0.00011 0.00023 0.00006 -0.00007 -0.00002 -0.00005 0.00006 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00059 0.00060 0.00059 -0.00023 -0.00031 -0.00025 0.00032 0.00026 0.00031 0.00038 0.00036 0.00045 -0.00145 -0.00120 -0.00140 0.00137 0.00144 0.00148 0.00063 0.00077 0.00000 0.00013 -0.00256 -0.00257 -0.00252 -0.00193 -0.00194 -0.00189 -0.00024 -0.00018 -0.00021 -0.00021 -0.00015 -0.00018 -0.00018 -0.00012 -0.00015 0.00026 0.00018 0.00018 0.00022 0.00014 0.00014 0.00018 0.00010 0.00010 0.00017 0.00007 0.00028 0.00014 0.00003 0.00024 0.00012 0.00002 0.00023 -0.00022 -0.00030 -0.00028 -0.00025 -0.00033 -0.00031 -0.00028 -0.00035 -0.00033 0.00105 0.00093 0.00115 0.00102 0.00101 0.00088 0.00030 0.00028 0.00031 0.00035 0.00032 0.00035 0.00028 0.00026 0.00029 3.59873 2.62138 2.78842 1.87735 2.76981 1.87979 2.82926 1.86971 2.74460 1.90031 2.76285 1.87775 2.40621 2.58462 2.77765 1.93863 2.90772 2.91155 2.09506 2.92881 2.10512 2.90434 2.09048 2.93453 2.09764 2.08454 2.09655 2.90880 2.09243 2.08729 2.08159 2.08134 1.67492 1.86303 1.85778 1.90957 1.83616 1.85125 2.13448 2.08696 2.01600 1.82675 1.92603 1.92040 2.02564 1.87409 1.88888 1.89860 1.89882 1.90725 1.94723 1.89986 1.91173 1.86653 1.81899 1.91395 2.01208 1.91909 1.92812 1.94969 1.88092 1.89109 1.94855 1.89196 1.90036 1.92932 1.84283 1.94724 1.93124 1.91074 1.90160 2.16927 2.06912 2.04465 1.93551 1.92293 1.86753 1.92735 1.92086 1.88818 1.96051 1.89112 1.81839 1.94428 1.93058 1.91445 1.20300 -0.95235 -2.98993 -3.01639 -0.82510 1.25812 0.71467 2.83921 -1.35741 1.49192 -2.65264 -0.58835 2.06842 -0.07813 -2.13183 -0.87119 -2.96045 1.25940 0.19642 -2.96360 3.00320 -0.15683 1.95626 -2.18767 -0.13884 -0.86313 1.27613 -2.95823 -0.98142 -3.07621 1.09529 -3.10868 1.07972 -1.03198 1.05938 -1.03540 3.13609 0.93025 -1.08274 3.00719 3.00399 0.99100 -1.20225 -1.17199 3.09821 0.90495 -1.48201 0.62556 2.71875 0.61264 2.72022 -1.46978 2.71740 -1.45821 0.63498 0.97494 3.01013 -1.17694 3.01498 -1.23302 0.86309 -1.07961 0.95558 3.05169 0.01232 -3.11194 -2.13492 1.02401 2.06002 -1.06423 1.03835 -3.11950 -0.98533 -1.09834 1.02700 -3.12202 3.10136 -1.05648 1.07769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.005201 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.318423e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 33 9 23 10 24 11 26 12 27 13 30 14 14 15 25 10 11 17 12 18 13 19 14 20 21 22 16 28 29 31 32 1.9044 1.3872 1.4756 0.9935 1.4657 0.9947 1.4972 0.9894 1.4524 1.0056 1.4621 0.9937 1.2733 1.3677 1.4699 1.0259 1.5387 1.5408 1.1087 1.5499 1.114 1.5369 1.1062 1.5529 1.11 1.1031 1.1094 1.5393 1.1073 1.1045 1.1015 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 16 9 10 11 12 13 14 14 15 2 2 2 10 10 11 3 3 3 9 9 12 4 4 4 9 9 13 5 5 5 10 10 14 6 6 6 11 11 21 7 7 8 8 8 8 16 16 28 1 1 1 15 15 31 1 2 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 33 23 24 26 27 30 15 25 25 10 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 10 14 20 14 20 20 11 21 22 21 22 22 8 12 12 16 28 29 28 29 29 15 31 32 31 32 32 95.9656 106.7406 106.4385 109.4057 105.2053 106.0802 122.3025 119.579 115.5076 104.665 110.3527 110.0279 116.0648 107.3781 108.2235 108.7814 108.7963 109.2752 111.57 108.8551 109.5312 106.948 104.2137 109.6627 115.2862 109.9564 110.4707 111.7073 107.7672 108.3604 111.657 108.3951 108.8698 110.5385 105.5903 111.5698 110.6549 109.4739 108.9533 124.2905 118.55 117.1512 110.8952 110.1785 107.0021 110.4288 110.0592 108.1808 112.3308 108.3543 104.1856 111.3973 110.614 109.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 33 33 33 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 15 15 25 25 14 14 14 25 25 25 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 3 3 3 9 9 9 18 18 18 4 4 4 9 9 9 19 19 19 5 5 10 10 20 20 8 8 8 28 28 28 29 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 15 31 32 10 11 17 9 12 18 9 13 19 10 14 20 11 21 22 7 12 7 12 16 28 29 16 28 29 3 12 18 3 12 18 3 12 18 4 13 19 4 13 19 4 13 19 5 14 20 5 14 20 5 14 20 6 21 22 6 21 22 6 21 22 7 8 7 8 7 8 1 31 32 1 31 32 1 31 68.8928 -54.5998 -171.3442 -172.8132 -47.2568 72.0995 40.9292 162.6602 -77.7919 85.459 -152.0054 -33.736 118.5951 -4.4074 -122.0646 -49.9944 -169.704 72.0734 11.218 -169.8458 172.0707 -8.9931 112.2323 -125.1967 -7.8107 -49.343 73.228 -169.386 -56.2175 -176.2432 62.7671 -178.1025 61.8718 -59.1179 60.7086 -59.3171 179.6932 53.2842 -62.0468 172.2891 172.1032 56.7722 -68.8919 -67.1603 177.5086 51.8445 -84.9231 35.8382 155.7571 35.0938 155.8552 -84.226 155.6886 -83.5501 36.3688 55.8731 172.4851 -67.4177 172.7601 -70.6279 49.4693 -61.841 54.7709 174.8681 0.6454 -178.354 -122.3879 58.6127 117.9729 -61.0265 59.4756 -178.75 -56.473 -62.9501 58.8243 -178.8986 177.679 -60.5467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 238.1536999999999 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.154898 0.000000 4.494910 2.679354 0.000000 8.011869 2.710825 4.767562 0.000000 6.197139 4.199905 2.898522 4.678107 0.000000 7.370858 4.279267 5.725444 2.807746 5.568655 0.000000 4.753080 5.802282 3.497514 6.890402 2.644821 7.087684 0.000000 3.127375 5.332257 3.518755 6.421248 3.646130 5.841876 2.319155 0.000000 6.042771 1.435157 2.389234 2.391556 2.924805 3.793089 4.801602 4.506295 0.000000 4.677774 2.401984 1.433653 3.803011 2.407146 4.402507 3.493655 3.054324 1.538284 0.000000 6.762389 2.405765 3.797678 1.433357 3.640436 2.399072 5.613911 5.006338 1.535954 2.598448 0.000000 4.996040 3.806666 2.430733 4.519776 1.421169 4.811704 2.404350 2.439385 2.595285 1.535125 3.213260 0.000000 6.253441 3.003725 4.356813 2.400085 4.644672 1.424911 6.085999 4.877891 2.570791 3.099051 1.527354 3.789994 0.000000 4.143806 4.961941 2.928776 5.992629 2.402044 5.955662 1.230299 1.383172 3.955871 2.566732 4.641526 1.525737 4.943154 0.000000 2.781706 6.632411 4.631999 7.848444 4.883623 7.103217 2.884171 1.444310 5.907138 4.416099 6.433176 3.816739 6.193321 2.485991 0.000000 1.819202 6.777566 4.612184 8.446172 5.610968 7.920046 3.545714 2.451859 6.329726 4.807521 7.096351 4.592445 6.847321 3.308226 1.523540 0.000000 6.796429 2.019379 2.657107 2.638482 2.629008 4.566579 4.870334 5.076965 1.096591 2.175663 2.169457 2.862720 3.506691 4.254910 6.463476 6.891298 0.000000 3.949054 2.656958 2.010356 4.113084 3.353456 4.112613 3.916484 2.771218 2.170383 1.095169 2.857241 2.167208 2.776256 2.817218 4.055951 4.387890 3.077434 0.000000 7.121801 3.352859 4.215070 2.043211 3.233328 2.611143 5.331503 4.923117 2.169976 2.927613 1.096026 2.985546 2.162624 4.436480 6.348759 7.206457 2.480768 3.326482 0.000000 5.421744 4.178815 3.371696 4.287374 2.038305 4.103345 3.089412 2.672777 2.874884 2.163691 2.926516 1.096453 3.329554 2.131835 4.050575 5.072255 3.264871 2.502163 2.457999 0.000000 5.372072 3.441060 4.102616 3.364762 4.402887 2.034894 5.408498 3.941319 2.854314 2.798621 2.183570 3.298073 1.092585 4.208682 5.196071 5.909187 3.849118 2.236571 2.547773 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74100 1.22743 0.97633 1.01005 1.07011 0.86898 1.80771 1.79048 1.79989 0.21006 0.21201 0.21075 0.81309 0.60318 0.72054 0.86654 0.36248 0.68554 1.13223 0.85959 0.93398 0.91039 1.07074 1.29795 1.11047 0.29894 0.49042 0.37157 1.13227 0.85950 0.94065 0.91788 1.24803 1.25369 0.96474 0.47085 0.44689 0.19869 1.13227 0.85954 0.93806 0.91053 0.98799 1.33420 1.14716 0.23335 0.53082 0.38543 1.13229 0.85948 0.94390 0.91306 1.31666 1.00024 1.14700 0.50222 0.24182 0.35337 1.13229 0.85952 0.94438 0.89523 0.99355 1.32820 1.14229 0.19661 0.53125 0.40229 1.13247 0.85922 0.97381 0.83784 1.23038 1.14061 1.02902 0.34894 0.28584 0.37189 1.15912 0.83119 0.82398 0.68533 0.96583 0.97712 1.18642 0.11807 0.08984 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16.4545 -10.8703 -5.5842 8.0454 6.0015 -3.0953 -129.9533 -47.5334 16.2913 -31.0775 22.3114 40.7768 -29.1855 -49.3394 22.9366 26.5310 -3932.9105 -1329.6376 -816.4672 -255.5372 63.4591 -126.7196 23.0141 167.4901 40.0395 -1020.1876 -936.3761 -387.6217 87.5645 93.3376 -56.4875 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 0 0 0 238.1536999999999 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264509 0.000000 4.412880 2.728513 0.000000 8.382054 2.792512 4.870896 0.000000 6.520609 4.173688 3.156728 4.378764 0.000000 8.117688 4.333343 5.915246 2.755963 5.308671 0.000000 5.281901 5.729138 3.443637 6.760879 2.618093 7.332129 0.000000 3.209265 5.326905 3.116332 6.738522 3.691158 6.672608 2.335444 0.000000 6.228088 1.475615 2.442979 2.441371 2.783105 3.864306 4.662635 4.556475 0.000000 4.820885 2.386341 1.465733 3.862997 2.485287 4.549559 3.538876 3.047456 1.538684 0.000000 7.121796 2.476470 3.860523 1.497152 3.268468 2.465033 5.492961 5.311915 1.540768 2.612447 0.000000 5.195683 3.792384 2.452421 4.522606 1.452383 4.927561 2.433705 2.494090 2.554036 1.549869 3.141807 0.000000 6.831446 3.064191 4.489414 2.394456 4.351675 1.462082 6.210234 5.461916 2.599787 3.161082 1.536883 3.779774 0.000000 4.433117 4.908013 2.737995 6.040339 2.428448 6.348385 1.273336 1.367694 3.889534 2.567101 4.668777 1.552892 5.171509 0.000000 2.867663 6.516326 4.057498 8.147170 4.910796 8.111787 2.885542 1.469883 5.879455 4.358205 6.747527 3.875899 6.887061 2.485913 0.000000 1.904373 6.466852 4.017075 8.525260 5.774506 8.641810 3.954501 2.478666 6.168280 4.680694 7.226272 4.685798 7.308702 3.496208 1.539259 0.000000 6.860319 2.127706 2.663104 2.718397 2.424048 4.624286 4.487824 4.922312 1.108663 2.148417 2.161364 2.755397 3.526410 4.002648 6.171345 6.518413 0.000000 4.266277 2.633461 2.113604 4.148618 3.399161 4.235332 4.180543 3.023567 2.171726 1.113982 2.857158 2.190315 2.818233 3.011948 4.325931 4.547496 3.071441 0.000000 7.474014 3.429105 4.253426 2.140038 2.735651 2.747172 5.131381 5.242244 2.182013 2.947449 1.106229 2.896323 2.185161 4.438882 6.692480 7.389966 2.442861 3.333669 0.000000 5.444836 4.248641 3.365798 4.516573 2.087412 4.318401 3.131968 2.788799 2.989008 2.172584 3.047726 1.110046 3.354594 2.181440 4.228170 5.173951 3.396565 2.365480 2.650718 0.000000 6.119815 3.598210 4.350090 3.376780 4.169329 2.054604 5.684492 4.695439 2.954641 2.960306 2.185137 3.331817 1.103090 4.565705 6.106106 6.624993 3.907173 2.408030 2.500936 2.698126 0.000000 6.627303 2.669789 4.455908 2.684624 5.025880 2.135702 6.711685 5.762374 2.778405 3.350765 2.174798 4.337020 1.109443 5.620514 7.108488 7.299063 3.803544 2.846969 3.096482 4.081833 1.800737 0.000000 7.228053 0.993466 3.668185 2.276193 4.708193 4.200266 6.530665 6.255740 2.002231 3.249479 2.530919 4.527830 3.173472 5.760117 7.480851 7.459798 2.442694 3.499941 3.531311 4.900933 3.955270 2.746076 0.000000 4.801083 2.172864 0.994733 4.693765 3.872848 5.962295 4.413154 4.023017 2.441643 1.990744 3.926564 3.283691 4.530952 3.728357 4.902857 4.637600 2.707585 2.462670 4.531314 4.118082 4.583902 4.285802 3.085635 0.000000 2.749159 4.898710 3.040206 6.381113 4.027840 6.090714 3.236940 1.025888 4.286138 2.784233 4.955963 2.634495 4.861408 2.075630 2.124084 2.691664 4.867937 2.402069 5.040813 2.736593 4.052229 5.051765 5.829090 3.807322 0.000000 8.986369 3.372296 5.201586 0.989430 4.264944 3.463051 6.785694 7.092190 2.828627 4.274454 2.050559 4.722865 3.224932 6.230197 8.486775 8.944865 2.714333 4.758525 2.273966 4.792976 4.107762 3.643791 2.848402 5.080375 6.864709 0.000000 6.556216 4.891130 3.392459 5.325440 1.005614 6.301627 1.942292 3.615979 3.604435 3.097421 4.254730 1.971499 5.319384 2.250127 4.611106 5.533395 3.132072 4.030198 3.735184 2.721143 5.069601 5.950697 5.481279 4.195059 4.186047 5.155376 0.000000 3.088071 7.340998 5.032343 8.820044 5.633219 8.470845 3.644822 2.123555 6.666454 5.143056 7.370038 4.554445 7.346368 3.236055 1.107283 2.187512 7.034300 4.961230 7.258824 4.671172 6.454975 7.609498 8.294397 5.870486 2.577356 9.194299 5.368570 0.000000 3.848435 6.930873 4.330246 8.482633 4.819143 8.679267 2.398062 2.080880 6.193248 4.748073 7.120461 4.070563 7.464704 2.530194 1.104548 2.180744 6.293487 4.951588 6.961283 4.558217 6.745540 7.761555 7.871159 5.221002 2.981464 8.703590 4.305248 1.791458 0.000000 8.804507 4.302622 6.218711 2.244617 5.592329 0.993661 7.811597 7.340631 3.959348 4.933712 2.529549 5.408205 1.982385 6.901089 8.790980 9.273133 4.587539 4.765848 2.893594 4.936888 2.858848 2.443662 3.947448 6.156793 6.801166 2.899695 6.597888 9.230676 9.302582 0.000000 2.482154 7.504613 5.014760 9.610794 6.722223 9.733101 4.667703 3.439728 7.236114 5.760433 8.318925 5.707630 8.407091 4.413821 2.195413 1.101522 7.536530 5.647461 8.462058 6.197731 7.708293 8.385717 8.496273 5.596358 3.731715 10.011898 6.381104 2.538615 2.542478 10.372935 0.000000 2.422345 5.822836 3.296870 8.045960 5.416894 8.492476 3.788553 2.719085 5.631118 4.243277 6.849983 4.451790 7.093373 3.398980 2.185444 1.101401 5.887919 4.277310 7.086678 5.135764 6.553740 7.022984 6.805221 3.829086 2.944836 8.426256 5.168561 3.103348 2.538335 9.025590 1.801100 0.000000 1.387176 7.466786 5.598093 9.377976 7.295463 8.811378 5.828877 3.701057 7.295778 5.839755 8.039863 5.953237 7.637257 5.049539 3.074195 2.469818 7.940854 5.239483 8.280925 6.030926 6.794087 7.527962 8.421828 6.086535 3.341208 9.982924 7.281746 2.787030 4.062880 9.587342 2.657693 3.366280 0.000000 0.6655999 0.2194622 0.1960891 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7990 LenP2D= 25578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1217.70741303920 -1217.59509009770 0.112322941504 -1217.96677362614 -0.371683528440 -1217.87712596936 0.089647656781 -1218.05500423923 -0.177878269873 -1218.08033068099 -0.025326441762 -1218.08096533391 -0.000634652917 -1218.08111208790 -0.000146753983 -1218.08111626453 -0.000004176632 -1218.08106236910 0.000053895425 -1218.08106262589 -0.000000256786 -1218.08106263275 -0.000000006865 -1218.08106272883 -0.000000096076 -1218.08106275792 -0.000000029087 -1218.08106275807 -0.000000000159 -1218.08106275813 -0.000000000051 -1218.08106275812 0.000000000008 -1218.08106276 17 1.214525876904e+03 -5.570021176626e+03 1.787797356304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.92963565e-01 1.63376916e+00 1.57338442e+00 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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017994163 0.003694458 -0.030953273 0.016034569 0.020933222 -0.021453112 0.022823587 -0.020241071 -0.000015148 -0.017740887 -0.006809654 -0.022722923 -0.019606861 -0.013598105 -0.011832566 -0.002571584 0.009626049 0.032263313 0.032783899 -0.031265228 0.002767077 -0.010275330 -0.007745074 0.009480735 -0.010189107 -0.008432271 0.017525454 -0.004711421 0.003104106 -0.007958016 0.025535118 -0.002705005 0.001321920 -0.010303240 0.003245862 -0.003820711 0.011130371 -0.003882019 -0.010061020 -0.014709347 0.035713259 -0.005783502 0.002048405 -0.000509816 0.000406075 0.016731170 -0.009610090 0.008994404 0.004811916 -0.010064724 0.010681029 -0.003183198 0.013390355 0.010883109 0.008334823 -0.001427767 0.008845506 -0.004360063 0.014485174 0.007439425 0.005203061 0.001372953 0.003690378 0.004078387 -0.001107812 -0.013225907 -0.015559888 -0.001014640 -0.003726570 -0.008683120 0.005768713 -0.013674436 -0.003317241 0.002368285 -0.003179351 -0.013817474 -0.002041222 0.010030316 0.007831941 -0.012870545 0.008503989 0.003914680 0.006556099 0.003668298 0.002572517 -0.006147176 0.001697692 -0.016746187 0.005918627 -0.001581441 0.007038053 -0.000495858 0.000681711 -0.002601576 -0.002183098 -0.003274985 0.005498190 0.015974015 0.014382532 0.035713259 0.012475775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.12795707419 -1218.12796965212 -0.000012577922 -1218.12796947866 0.000000173452 -1218.12796980551 -0.000000326843 -1218.12796980820 -0.000000002693 -1218.12796981360 -0.000000005396 -1218.12796981405 -0.000000000447 -1218.12796981406 -0.000000000018 -1218.12796981 8 1.213369712119e+03 -5.533133815314e+03 1.770013062212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.096279 -18.794141 -18.773697 -18.763026 -18.757178 -18.754800 -18.753999 -14.041445 -10.016089 -9.972607 -9.969926 -9.969736 -9.964052 -9.954476 -9.948889 -9.946630 -7.698101 -5.721273 -5.716579 -5.706872 -0.973688 -0.965783 -0.946491 -0.927352 -0.921284 -0.918965 -0.864504 -0.743606 -0.728871 -0.690151 -0.661545 -0.630302 -0.586919 -0.569837 -0.549190 -0.533903 -0.506097 -0.491893 -0.484275 -0.460214 -0.452287 -0.443010 -0.422297 -0.417861 -0.411962 -0.395704 -0.394166 -0.390006 -0.382767 -0.374971 -0.365836 -0.355770 -0.344667 -0.329652 -0.317194 -0.306955 -0.300473 -0.299418 -0.289278 -0.278078 -0.262239 -0.242204 -0.237443 -0.232405 -0.227274 -0.222804 -0.218169 -0.211789 -0.037320 -0.014294 0.002062 0.004118 0.038298 0.048953 0.050898 0.063327 0.078796 0.091875 0.093727 0.098078 0.105917 0.108782 0.116463 0.126951 0.139292 0.140974 0.145093 0.150874 0.158202 0.161633 0.168799 0.173561 0.180423 0.190692 0.198631 0.213019 0.228945 0.233059 0.249827 0.253052 0.263304 0.274057 0.289189 0.298305 0.302226 0.314248 0.331418 0.339269 0.350329 0.368065 0.374445 0.384683 0.390532 0.397743 0.408862 0.414870 0.427873 0.449381 0.454976 0.460215 0.478990 0.494727 0.497392 0.502601 0.521560 0.553876 0.567274 0.581834 0.595253 0.604334 0.619704 0.630109 0.646525 0.655762 0.664680 0.677115 0.708056 0.741925 0.753013 0.776419 0.792530 0.806738 0.816810 0.827792 0.832969 0.842344 0.852589 0.866642 0.877427 0.889054 0.893860 0.909453 0.919411 0.942997 0.947889 0.962114 0.978222 0.998943 1.015000 1.022436 1.053207 1.058263 1.066719 1.090052 1.092853 1.117694 1.130318 1.138700 1.165850 1.189725 1.208276 1.278525 1.287558 1.325958 1.406252 1.442689 1.653007 1.658589 1.671106 1.725266 1.741949 1.798932 5.112976 5.132900 5.136942 7.310535 22.387566 22.464327 22.492481 22.554076 22.591947 22.600037 22.618354 22.633582 31.477975 41.467165 41.489048 41.514564 41.520225 41.534979 41.567698 191.533563 121.096270 29.118948 29.118342 29.117991 29.117962 29.118844 29.117908 22.045268 15.956555 15.957784 15.958508 15.958830 15.957878 15.958484 15.958569 15.957630 18.391388 17.452016 17.459243 17.472798 2.349001 2.390826 2.494175 2.609417 2.608105 2.666556 2.105403 1.697183 1.760888 1.819737 1.897194 1.767272 1.689613 1.643932 1.606445 1.675277 1.449304 1.424008 1.361279 1.445075 1.389097 1.634295 1.768650 1.420872 1.618343 1.430913 1.524228 1.385639 1.458401 1.463485 1.772558 1.975515 1.449710 1.597175 2.075798 2.101360 1.778212 2.175356 2.268374 2.155275 2.310318 2.133447 2.050175 2.264422 2.263591 2.059816 2.114302 2.293630 2.149281 1.769916 1.754083 1.755416 1.645930 1.756215 1.613836 1.858789 1.614504 1.918340 1.442741 1.395916 1.580880 1.317376 1.848739 1.583013 1.565096 1.832234 1.464710 1.570985 1.432833 1.314756 1.446833 1.557372 1.580693 1.905143 1.958592 2.215326 1.944619 1.414453 1.740448 1.939089 1.557190 2.228628 1.606288 1.726092 1.515381 2.053026 1.555214 1.828788 1.837624 2.373970 2.046039 2.090609 2.355469 2.360478 2.106602 2.068748 2.065455 2.237823 2.263871 2.215850 2.367339 2.548255 1.820009 2.916006 2.076876 2.435118 2.397037 2.225126 2.541917 2.552142 2.399870 2.271989 2.397327 2.339829 2.367137 2.486917 2.687519 2.757390 2.629154 2.734107 2.836567 2.902275 2.616787 2.659047 2.634455 2.787345 2.911371 2.864400 2.956490 2.913424 2.833935 2.935727 3.021538 2.836662 2.839077 2.934010 2.975014 2.922040 2.845998 2.864606 2.774019 2.802912 2.687114 2.906960 2.759923 2.768638 2.708948 2.697483 2.854804 2.886438 2.746742 2.788575 3.053232 3.005545 3.364774 3.789750 5.100789 4.622327 4.840135 4.999399 5.061802 4.911002 13.851305 13.882585 13.876670 29.667984 57.417690 57.410613 57.408087 57.405270 57.387569 57.386232 57.384414 57.375297 80.073259 105.850410 105.851157 105.847999 105.846558 105.845666 105.844829 495.074731 1.213369712119D+03 PT4890.400S Sat Sep 2 18:33:11 2017 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 31 32 33 S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H 0.023834 -0.476293 -0.433195 -0.459340 -0.410024 -0.425611 -0.210017 -0.326449 -0.147508 -0.092708 -0.175774 -0.248055 -0.366500 0.197345 -0.387981 -0.705531 0.297785 0.210313 0.247302 0.214361 0.207429 0.234693 0.380026 0.368232 0.297115 0.343564 0.355597 0.227461 0.260780 0.330537 0.270065 0.316199 0.082348 0.00000 -18.75480 -18.75400 -14.04144 -10.01609 -9.97261 -9.96993 -9.96974 -9.96405 -9.95448 -9.94889 -9.94663 -7.69810 -5.72127 -5.71658 -5.70687 -0.97369 -0.96578 -0.94649 -0.92735 -0.92128 -0.91897 -0.86450 -0.74361 -0.72887 -0.69015 -0.66155 -0.63030 -0.58692 -0.56984 -0.54919 -0.53390 -0.50610 -0.49189 -0.48428 -0.46021 -0.45229 -0.44301 -0.42230 -0.41786 -0.41196 -0.39570 -0.39417 -0.39001 -0.38277 -0.37497 -0.36584 -0.35577 -0.34467 -0.32965 -0.31719 -0.30695 -0.30047 -0.29942 -0.28928 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22738 0.97712 1.00965 1.07214 0.88654 1.80226 1.78983 1.80389 0.21060 0.21261 0.21043 0.74652 0.58593 0.76610 0.75415 0.40278 0.82638 1.13231 0.85952 0.93801 0.92841 1.07829 1.29289 1.07422 0.32091 0.49624 0.36435 1.13233 0.85947 0.94121 0.93090 1.16176 1.30744 0.97323 0.44230 0.50141 0.22439 1.13235 0.85950 0.93997 0.92879 1.07709 1.08000 1.27687 0.36911 0.32143 0.50793 1.13231 0.85949 0.94026 0.91735 1.14659 0.95943 1.34289 0.41945 0.22851 0.53467 1.13236 0.85948 0.94752 0.90638 0.97401 1.28050 1.18133 0.21667 0.50103 0.44147 1.13252 0.85922 0.97013 0.86840 1.25392 1.06642 1.05806 0.42529 0.26052 0.40084 1.15915 0.83116 0.82648 0.70242 0.95921 0.99150 1.16542 0.10515 0.11800 0.45710 1.17444 0.81399 0.74183 0.57030 0.88482 0.92958 0.73683 0.09917 0.15445 0.03699 1.17444 0.81403 0.74282 0.55963 0.83544 0.92129 0.79351 0.05871 0.15648 0.00349 1.17446 0.81404 0.74415 0.57555 0.71980 0.91463 0.90805 0.04115 0.13943 0.16407 1.17438 0.81401 0.73639 0.59793 0.86590 0.78179 0.92275 0.09525 0.05233 0.16762 1.17438 0.81421 0.74257 0.60224 0.81496 0.88414 0.89741 0.12338 0.09952 0.16466 1.17454 0.81400 0.79040 0.24577 0.90821 0.84003 0.72921 0.09257 0.04321 0.14613 1.17431 0.81428 0.73314 0.61228 0.76864 0.97834 0.89233 0.04973 0.23283 0.08835 1.17437 0.81422 0.71838 0.78225 0.94043 0.78789 0.90030 0.27366 0.14726 0.15308 0.51033 0.22482 0.51548 0.27545 0.51361 0.20464 0.51340 0.24873 0.51669 0.27567 0.51094 0.27356 0.47404 0.15645 0.47359 0.15299 0.48760 0.19556 0.48336 0.15314 0.45994 0.15946 0.51262 0.25320 0.50480 0.22584 0.47997 0.16780 0.50910 0.22052 0.50621 0.18602 0.49377 0.40659 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 31 32 33 S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.025351 -0.485152 -0.474436 -0.493053 -0.480954 -0.440754 -0.295314 -0.315592 -0.142406 -0.059818 -0.195324 -0.208354 -0.317472 0.215938 -0.344232 -0.691838 0.264846 0.209069 0.281746 0.237872 0.207634 0.215505 0.369511 0.373428 0.316841 0.363505 0.380607 0.234179 0.269363 0.352224 0.270380 0.307766 0.099638 0.00000 3.90976809e-01 2.42783343e-01 -2.16704067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9938 0.6171 -0.5508 1.2930 -85.0661 -111.3507 -111.2575 19.4085 8.8269 4.3647 17.4920 -8.7926 -8.6994 19.4085 8.8269 4.3647 -20.7426 -103.7062 -27.0876 -18.8486 -54.6961 -18.9025 -19.0307 -46.3368 -7.6834 35.5111 -4418.3587 -1309.0505 -818.3500 89.7939 245.1741 -120.5351 148.8646 203.2200 149.3851 -1088.6629 -1075.1731 -415.2293 49.5781 129.4130 -61.6886 0 -1218.1279698 9.592E-9 1.431E-5 13.004868,-6.5370577,-6.4678103,14.4297729,6.5625695,3.245061 C01 [X(C8H17N1O6S1)] 0.3909768 0.2427833 -0.2167041 @ 0.000006447 -0.000011316 0.000001668 0.000007280 0.000002664 0.000026583 -0.000019859 0.000009277 0.000029084 0.000005965 -0.000034027 -0.000002135 0.000008920 -0.000006528 0.000015470 0.000031097 0.000029808 -0.000015613 -0.000011027 0.000012377 -0.000002276 0.000018655 0.000004109 -0.000010386 -0.000034800 0.000009448 -0.000014207 0.000047123 -0.000013658 -0.000005981 0.000000182 0.000021660 -0.000013848 -0.000006519 0.000003564 -0.000018005 -0.000029890 -0.000000223 0.000015802 -0.000001498 -0.000019674 -0.000017559 -0.000015433 -0.000013208 0.000006262 -0.000008277 -0.000012458 0.000006847 -0.000000559 0.000005595 -0.000002103 -0.000001170 0.000006660 -0.000002439 0.000002212 0.000003537 0.000001358 -0.000013075 -0.000017741 0.000002891 -0.000008445 0.000005124 0.000009108 0.000007050 0.000015497 -0.000000806 0.000000225 0.000009558 0.000001908 -0.000000087 0.000000175 -0.000015983 0.000004320 -0.000011175 0.000018728 -0.000010088 0.000033285 -0.000012088 -0.000029291 0.000016385 -0.000009979 0.000001424 -0.000007593 -0.000004984 0.000000951 -0.000011529 0.000004495 0.000028320 -0.000003209 0.000001499 0.000004273 -0.000013933 0.000002013 0.000005613 -0.000004814 -0.000002442 0.000009960 -0.000007637 0.000007119 238.1536999999999 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000151147 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1536999999999 0 1 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11325.inp" -scrdir="/scratch/" chk=000151147-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 000151147 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000260 0.000056 0.063470 0.015539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.507808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.6230779983 202 464 202 68 68 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 33 33 33 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 0 0 0 238.1536999999999 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264509 0.000000 4.412880 2.728513 0.000000 8.382053 2.792512 4.870895 0.000000 6.520609 4.173688 3.156728 4.378764 0.000000 8.117688 4.333343 5.915245 2.755962 5.308672 0.000000 5.281900 5.729139 3.443637 6.760879 2.618093 7.332130 0.000000 3.209265 5.326905 3.116332 6.738523 3.691159 6.672608 2.335444 0.000000 6.228088 1.475615 2.442979 2.441371 2.783105 3.864305 4.662635 4.556475 0.000000 4.820885 2.386342 1.465733 3.862998 2.485287 4.549559 3.538876 3.047456 1.538685 0.000000 7.121796 2.476470 3.860523 1.497152 3.268468 2.465033 5.492961 5.311916 1.540768 2.612447 0.000000 5.195683 3.792385 2.452421 4.522607 1.452383 4.927561 2.433705 2.494091 2.554037 1.549869 3.141807 0.000000 6.831446 3.064191 4.489413 2.394456 4.351675 1.462082 6.210234 5.461916 2.599787 3.161082 1.536883 3.779775 0.000000 4.433117 4.908013 2.737995 6.040339 2.428448 6.348386 1.273336 1.367695 3.889535 2.567101 4.668777 1.552892 5.171509 0.000000 2.867663 6.516327 4.057498 8.147170 4.910796 8.111787 2.885542 1.469883 5.879455 4.358204 6.747527 3.875899 6.887061 2.485913 0.000000 1.904374 6.466852 4.017075 8.525260 5.774506 8.641810 3.954500 2.478666 6.168279 4.680693 7.226272 4.685798 7.308702 3.496207 1.539259 0.000000 6.860319 2.127707 2.663104 2.718397 2.424048 4.624285 4.487824 4.922312 1.108664 2.148417 2.161363 2.755397 3.526410 4.002648 6.171345 6.518413 0.000000 4.266276 2.633462 2.113604 4.148618 3.399160 4.235332 4.180542 3.023567 2.171726 1.113982 2.857158 2.190314 2.818233 3.011947 4.325931 4.547496 3.071441 0.000000 7.474013 3.429104 4.253426 2.140038 2.735651 2.747172 5.131382 5.242244 2.182012 2.947449 1.106229 2.896323 2.185161 4.438882 6.692480 7.389966 2.442860 3.333668 0.000000 5.444836 4.248641 3.365798 4.516573 2.087412 4.318401 3.131969 2.788800 2.989007 2.172584 3.047727 1.110046 3.354593 2.181441 4.228170 5.173951 3.396564 2.365480 2.650718 0.000000 6.119815 3.598211 4.350090 3.376780 4.169329 2.054604 5.684493 4.695439 2.954641 2.960307 2.185138 3.331818 1.103091 4.565706 6.106106 6.624993 3.907173 2.408030 2.500936 2.698127 0.000000 6.627302 2.669789 4.455908 2.684624 5.025880 2.135702 6.711686 5.762375 2.778405 3.350765 2.174798 4.337021 1.109443 5.620514 7.108488 7.299063 3.803545 2.846970 3.096482 4.081833 1.800737 0.000000 7.228053 0.993466 3.668185 2.276192 4.708193 4.200265 6.530665 6.255741 2.002231 3.249479 2.530918 4.527830 3.173472 5.760117 7.480852 7.459798 2.442695 3.499941 3.531310 4.900933 3.955270 2.746076 0.000000 4.801083 2.172864 0.994732 4.693765 3.872847 5.962294 4.413154 4.023017 2.441643 1.990744 3.926563 3.283690 4.530952 3.728357 4.902857 4.637600 2.707585 2.462670 4.531313 4.118082 4.583902 4.285802 3.085635 0.000000 2.749158 4.898711 3.040207 6.381113 4.027841 6.090714 3.236940 1.025889 4.286138 2.784232 4.955964 2.634495 4.861408 2.075631 2.124084 2.691664 4.867938 2.402069 5.040814 2.736594 4.052230 5.051765 5.829090 3.807322 0.000000 8.986368 3.372295 5.201585 0.989429 4.264944 3.463050 6.785694 7.092190 2.828627 4.274454 2.050558 4.722865 3.224931 6.230197 8.486775 8.944864 2.714333 4.758525 2.273965 4.792976 4.107762 3.643790 2.848401 5.080374 6.864709 0.000000 6.556216 4.891130 3.392459 5.325440 1.005613 6.301627 1.942293 3.615979 3.604435 3.097421 4.254730 1.971498 5.319383 2.250127 4.611106 5.533395 3.132072 4.030197 3.735184 2.721142 5.069601 5.950697 5.481279 4.195058 4.186047 5.155376 0.000000 3.088070 7.340998 5.032343 8.820044 5.633219 8.470844 3.644822 2.123554 6.666454 5.143055 7.370038 4.554445 7.346368 3.236055 1.107283 2.187511 7.034300 4.961229 7.258824 4.671172 6.454975 7.609498 8.294396 5.870486 2.577356 9.194299 5.368571 0.000000 3.848435 6.930874 4.330247 8.482633 4.819143 8.679266 2.398062 2.080879 6.193248 4.748073 7.120461 4.070562 7.464703 2.530193 1.104548 2.180743 6.293488 4.951587 6.961283 4.558217 6.745540 7.761555 7.871159 5.221002 2.981464 8.703590 4.305248 1.791458 0.000000 8.804507 4.302623 6.218711 2.244617 5.592329 0.993660 7.811598 7.340632 3.959348 4.933713 2.529549 5.408206 1.982386 6.901090 8.790980 9.273133 4.587539 4.765848 2.893594 4.936888 2.858848 2.443662 3.947447 6.156793 6.801166 2.899695 6.597888 9.230676 9.302583 0.000000 2.482155 7.504614 5.014760 9.610794 6.722223 9.733101 4.667703 3.439728 7.236115 5.760433 8.318925 5.707630 8.407091 4.413822 2.195413 1.101522 7.536530 5.647461 8.462059 6.197732 7.708294 8.385718 8.496273 5.596359 3.731715 10.011898 6.381105 2.538615 2.542478 10.372936 0.000000 2.422346 5.822837 3.296870 8.045960 5.416894 8.492476 3.788552 2.719086 5.631118 4.243277 6.849984 4.451789 7.093373 3.398980 2.185444 1.101402 5.887919 4.277310 7.086677 5.135764 6.553741 7.022985 6.805221 3.829086 2.944836 8.426256 5.168561 3.103349 2.538336 9.025590 1.801100 0.000000 1.387175 7.466786 5.598093 9.377976 7.295462 8.811378 5.828876 3.701056 7.295777 5.839754 8.039862 5.953236 7.637257 5.049539 3.074194 2.469818 7.940854 5.239483 8.280925 6.030926 6.794087 7.527962 8.421827 6.086534 3.341207 9.982923 7.281745 2.787029 4.062879 9.587342 2.657693 3.366280 0.000000 C8H17NO6S 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 0 0 0 238.1536999999999 AuxInfo=1/0/N:15,16,13,11,9,10,12,14,8,6,4,2,3,5,7,1/CRV:8.3,15.1/rA:33SOOOOOO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s9;s5s10;s6s11;s7s8s12;s8;s1s15;s9;s10;s11;s12;s13;s13;s2;s3;s8;s4;s5;s15;s15;s6;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6655999 0.2194622 0.1960891 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= 9045 NPrTT= 44937 LenC2= 7990 LenP2D= 25578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1217.79403055893 -1217.69211172480 0.101918834135 -1218.01802060197 -0.325908877173 -1217.93650623563 0.081514366342 -1218.10256387653 -0.166057640905 -1218.12713096047 -0.024567083935 -1218.12753539514 -0.000404434679 -1218.12769961385 -0.000164218704 -1218.12770234733 -0.000002733480 -1218.12802525120 -0.000322903868 -1218.12802542929 -0.000000178091 -1218.12802545318 -0.000000023893 -1218.12802565216 -0.000000198979 -1218.12802568810 -0.000000035936 -1218.12802568852 -0.000000000423 -1218.12802568858 -0.000000000061 -1218.12802568856 0.000000000015 -1218.12802569 17 1.213369400666e+03 -5.533133138195e+03 1.770012633842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 1.66D+02 5.35D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 6.61D+01 2.28D+00. 99 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 1.25D-01 3.42D-02. 99 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 8.12D-05 5.73D-04. 63 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 4.66D-09 6.07D-06. 5 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 7.20D-13 9.04D-08. 1 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 2.95D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.603 -2.303 132.292 -5.579 5.458 105.481 213.346 0.310 241.561 -11.435 20.479 177.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1951S Sat Sep 2 18:41:33 2017 -88.09628 -18.79415 -18.77369 -18.76305 -18.75719 -18.75480 -18.75400 -14.04145 -10.01609 -9.97261 -9.96993 -9.96975 -9.96406 -9.95447 -9.94890 -9.94663 -7.69810 -5.72127 -5.71658 -5.70687 -0.97369 -0.96579 -0.94650 -0.92736 -0.92129 -0.91897 -0.86451 -0.74360 -0.72888 -0.69015 -0.66155 -0.63030 -0.58692 -0.56984 -0.54919 -0.53391 -0.50610 -0.49190 -0.48428 -0.46022 -0.45229 -0.44301 -0.42230 -0.41786 -0.41197 -0.39570 -0.39417 -0.39001 -0.38277 -0.37497 -0.36584 -0.35577 -0.34467 -0.32965 -0.31720 -0.30696 -0.30047 -0.29943 -0.28928 -0.27808 -0.26224 -0.24221 -0.23745 -0.23241 -0.22728 -0.22281 -0.21817 -0.21179 -0.03732 -0.01429 0.00205 0.00412 0.03829 0.04894 0.05090 0.06332 0.07879 0.09187 0.09373 0.09805 0.10591 0.10877 0.11645 0.12694 0.13929 0.14097 0.14509 0.15087 0.15819 0.16162 0.16879 0.17355 0.18042 0.19068 0.19862 0.21301 0.22894 0.23299 0.24980 0.25305 0.26329 0.27405 0.28919 0.29831 0.30223 0.31424 0.33141 0.33926 0.35029 0.36805 0.37443 0.38468 0.39050 0.39771 0.40884 0.41485 0.42785 0.44936 0.45496 0.46021 0.47897 0.49472 0.49740 0.50260 0.52154 0.55382 0.56724 0.58183 0.59525 0.60433 0.61972 0.63011 0.64652 0.65577 0.66468 0.67711 0.70804 0.74191 0.75301 0.77640 0.79253 0.80673 0.81681 0.82780 0.83297 0.84233 0.85258 0.86664 0.87742 0.88906 0.89384 0.90944 0.91942 0.94299 0.94788 0.96212 0.97821 0.99894 1.01499 1.02244 1.05320 1.05825 1.06671 1.09005 1.09283 1.11770 1.13032 1.13869 1.16584 1.18971 1.20827 1.27851 1.28754 1.32595 1.40624 1.44267 1.65302 1.65858 1.67109 1.72524 1.74194 1.79891 5.11299 5.13289 5.13693 7.31052 22.38756 22.46432 22.49248 22.55407 22.59194 22.60003 22.61835 22.63357 31.47797 41.46715 41.48904 41.51455 41.52022 41.53497 41.56768 191.53356 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 31 32 33 S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.025441 -0.485084 -0.474453 -0.493004 -0.480878 -0.440764 -0.295288 -0.315438 -0.142665 -0.059341 -0.195604 -0.208672 -0.317373 0.215846 -0.344297 -0.691738 0.264870 0.208946 0.281858 0.237938 0.207636 0.215521 0.369513 0.373424 0.316819 0.363513 0.380597 0.234188 0.269378 0.352226 0.270362 0.307762 0.099644 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 S O O O O O O N C C C C C C C C 0.074204 -0.115570 -0.101029 -0.129492 -0.100281 -0.088539 -0.295288 0.001381 0.122204 0.149605 0.086254 0.029266 0.105784 0.215846 0.159269 -0.113614 0.00000 4.26761763e-01 -2.62003723e-01 8.85026127e-02 1.52602778e+02 -2.30330093e+00 1.32291657e+02 -5.57891857e+00 5.45759585e+00 1.05481417e+02 -1.1653 -0.0020 -0.0018 0.0006 6.9886 11.1652 22.4524 28.0791 40.3504 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 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|A|A|A|A|A|A|A|A|A 21.7543 28.0082 40.2845 55.9980 76.3314 79.9824 98.7132 110.5099 121.1207 153.5281 189.4410 215.5742 237.0899 250.9929 267.5023 281.3700 298.2810 315.3255 321.6126 359.7688 378.7360 415.1841 455.2176 484.7614 491.5833 503.4679 512.1234 517.0931 545.6021 582.7313 604.0629 649.8541 681.0788 711.2730 765.1379 786.2739 815.5904 829.5747 866.6329 891.5904 936.0105 969.5609 987.8353 1001.9250 1024.6331 1035.5700 1050.6879 1062.3834 1074.9674 1094.1022 1108.3512 1146.8025 1191.3161 1197.9513 1209.7377 1220.1312 1233.0299 1247.2491 1255.7497 1268.2067 1300.0895 1302.1171 1316.4054 1328.4322 1333.9569 1356.1004 1362.1063 1366.8970 1386.2191 1392.9542 1401.8853 1433.2940 1466.6185 1467.2905 1507.4366 1627.1530 2426.1081 2930.0967 2967.3414 2980.8985 2993.9994 3001.1007 3031.4089 3044.9142 3070.6110 3074.9749 3127.9850 3324.4795 3486.0464 3510.0048 3525.0365 3529.3872 3588.5434 6.9262 8.5282 4.8701 5.7950 5.4966 4.3423 3.3683 7.1536 3.5237 5.6936 5.7785 3.9422 4.5914 2.3091 1.7289 3.2672 3.2947 2.5636 1.5217 4.3673 4.6304 3.7122 2.9197 1.2623 1.2551 2.0501 1.1370 2.3839 1.4384 4.6850 3.9299 2.1319 1.8773 3.4294 1.5758 2.8539 3.1083 2.8021 2.1318 2.9451 2.8855 3.3510 2.3019 4.3587 4.1100 2.1524 2.5313 2.6976 2.0044 2.9279 2.8922 1.1636 1.1864 1.1843 1.2961 1.2949 1.2406 1.2621 1.8509 1.3667 1.1940 1.1813 1.2211 1.1997 1.2063 1.3093 1.4344 1.3042 1.3657 1.5227 1.4948 1.0876 1.0823 1.0883 1.9875 7.0880 1.0382 1.0816 1.0839 1.0655 1.0638 1.0843 1.0860 1.0597 1.0977 1.0987 1.1081 1.0639 1.0771 1.0650 1.0648 1.0650 1.0666 0.0019 0.0039 0.0047 0.0107 0.0189 0.0164 0.0193 0.0515 0.0305 0.0791 0.1222 0.1079 0.1521 0.0857 0.0729 0.1524 0.1727 0.1502 0.0927 0.3331 0.3913 0.3770 0.3565 0.1748 0.1787 0.3062 0.1757 0.3756 0.2523 0.9373 0.8449 0.5304 0.5131 1.0222 0.5435 1.0395 1.2182 1.1362 0.9433 1.3794 1.4895 1.8560 1.3235 2.5780 2.5423 1.3600 1.6464 1.7939 1.3647 2.0650 2.0933 0.9016 0.9921 1.0014 1.1176 1.1358 1.1113 1.1567 1.7197 1.2951 1.1891 1.1801 1.2468 1.2474 1.2647 1.4187 1.5680 1.4357 1.5462 1.7408 1.7308 1.3163 1.3717 1.3805 2.6609 11.0569 3.6005 5.4711 5.6232 5.5784 5.6186 5.7540 5.8797 5.7886 6.0982 6.1210 6.3879 6.9279 7.7118 7.7309 7.7954 7.8162 8.0929 0.4724 1.0694 2.0447 5.0659 2.0113 5.5501 5.7078 4.5114 8.1555 0.5729 2.6538 1.0063 8.5662 34.4664 4.8764 6.4187 3.6849 11.8960 31.7407 42.1844 3.1350 2.2268 6.4973 100.2548 217.9866 13.9464 141.9939 50.3015 138.9335 59.8692 5.3985 59.2249 42.4331 62.2367 0.6821 8.9221 42.2892 8.1263 12.7629 29.5787 9.5770 58.2865 25.0836 155.3684 57.8132 30.2016 14.9775 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