Gaussian 09 GINC-KIMIK2132 CBGUSER 000044559 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.38039999999984 0 1 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1082.inp" -scrdir="/scratch/" chk=000044559.chk nprocshared=8 mem=31GB #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 000044559 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 11 13 12 14 11 12 7 8 11 9 10 12 17 18 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 16 1.777 1.8088 1.7765 1.813 1.6899 1.6899 1.465 1.4661 1.409 1.465 1.4661 1.409 1.0896 1.0946 1.0948 1.0939 1.0948 1.0907 1.0947 1.0944 1.0897 1.0939 1.0903 1.095 1.4645 1.0948 1.0947 1.4639 1.0948 1.0947 1.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 8 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 1 1 15 15 29 2 2 2 16 16 31 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 11 11 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 15 29 30 29 30 30 16 31 32 31 32 32 99.0617 98.9266 113.624 122.3878 123.9876 113.6234 122.3821 123.994 113.9699 108.3463 108.4737 108.564 108.1618 109.2521 108.1704 109.5664 112.751 109.2126 109.5816 107.5159 108.522 108.3282 113.9074 109.2523 108.1212 108.6381 108.1346 113.0067 109.4594 109.5247 109.1851 107.4804 117.4931 116.7918 125.7142 117.4623 116.8153 125.7205 111.9676 108.9958 109.2424 109.6599 109.3784 107.49 111.8185 108.954 109.1886 109.7404 109.4752 107.5652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 13 14 13 14 15 16 15 16 16 15 16 15 22 27 22 27 -1 -1 -2 -2 180.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0665 179.8886 180.1883 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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 3 5 15 29 30 4 6 16 31 32 17 18 19 17 18 19 20 21 22 20 21 22 1 3 1 3 23 24 25 23 24 25 26 27 28 26 27 28 2 4 2 4 2 31 32 2 31 32 2 31 32 -89.6737 90.0025 179.9989 -58.4992 58.6831 90.4641 -89.9972 179.9951 58.5172 -58.7011 -172.9857 66.0499 -52.4425 6.7442 -114.2201 127.2874 87.5095 -31.4522 -151.1491 -92.2155 148.8228 29.1259 -179.6464 -0.0002 0.0552 179.7014 51.3518 -67.1579 171.8371 -128.9201 112.5703 -8.4348 -86.2416 152.3495 32.6051 94.0353 -27.3736 -147.118 -179.499 -0.003 0.2006 179.6965 -22.6044 98.4627 -143.78 -143.7544 -22.6873 95.07 98.6786 -140.2543 -22.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 192 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 7858 LenP2D= 23165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.50D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00035 0.00136 0.00225 0.00294 0.00417 0.00673 0.00928 0.01023 0.01237 0.01438 0.01637 0.01940 0.02988 0.03162 0.03830 0.04003 0.05421 0.05727 0.05868 0.06024 0.07217 0.07314 0.07477 0.07500 0.07557 0.07574 0.07607 0.07646 0.08560 0.09317 0.10495 0.11923 0.13622 0.14163 0.14914 0.15514 0.15935 0.15968 0.16009 0.16050 0.16065 0.16081 0.16125 0.16234 0.16480 0.16691 0.17015 0.20490 0.21248 0.23168 0.24335 0.24687 0.25143 0.25199 0.25518 0.26691 0.26915 0.31112 0.33363 0.34157 0.34225 0.34251 0.34263 0.34286 0.34295 0.34322 0.34349 0.34361 0.34557 0.34681 0.34776 0.34834 0.34886 0.35008 0.35379 0.35880 0.35986 0.36360 0.36640 0.36766 0.36902 0.37684 0.43043 0.45489 0.51888 0.57156 0.62083 0.74624 1.02778 RFO step: Lambda=-6.05769862D-09. 1 2 0.00128412 0.00000087 0.00000066 0.00000006 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 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 3.51444 3.61539 3.53992 3.60489 3.23441 3.23262 2.79238 2.79697 2.59801 2.79456 2.79925 2.59333 2.07917 2.09026 2.08985 2.09022 2.08021 2.08950 2.08912 2.09025 2.07828 2.09054 2.08679 2.08072 2.75298 2.08386 2.08356 2.75133 2.08279 2.10480 2.33469 1.74283 1.76935 2.03006 2.12117 2.13194 2.02177 2.12110 2.14018 1.90108 1.92232 1.91978 1.90716 1.90877 1.90462 1.94056 1.89708 1.93811 1.89826 1.89249 1.89648 1.91519 1.92272 1.90494 1.90509 1.91186 1.90396 1.94355 1.93375 1.89529 1.89458 1.89929 1.89657 2.13856 1.95301 2.19161 2.15266 1.94255 2.18792 1.91438 1.85720 1.86118 1.97376 1.96784 1.88288 1.96386 1.84898 1.81297 1.95779 1.96718 1.90389 3.17149 3.16405 3.15654 3.13794 0.00193 -3.13992 -3.11061 -0.96992 1.03661 -0.08246 3.07065 -2.09380 2.04421 0.03908 -3.11402 1.07778 -1.02221 0.01962 -2.07176 2.11143 2.03717 -0.05184 -2.13715 -1.09642 3.09776 1.01244 -3.12907 0.01225 0.00410 -3.13776 0.94259 -1.15532 3.03777 -2.18218 2.00309 -0.08700 -1.90370 2.26894 0.18726 1.22087 -0.88968 -2.97136 3.08278 -0.04701 -0.04084 3.11256 -1.55925 0.53495 2.68243 2.64929 -1.53970 0.60778 0.52211 2.61631 -1.51940 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00002 0.00004 -0.00005 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00011 0.00003 0.00009 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00007 -0.00008 -0.00004 0.00077 0.00079 0.00077 -0.00033 -0.00034 0.00041 0.00038 0.00042 -0.00046 -0.00048 -0.00048 -0.00094 -0.00096 -0.00096 -0.00104 -0.00106 -0.00103 -0.00056 -0.00058 -0.00055 0.00023 0.00027 -0.00028 -0.00024 -0.00078 -0.00079 -0.00075 -0.00069 -0.00071 -0.00067 0.00109 0.00108 0.00111 0.00101 0.00099 0.00103 -0.00029 -0.00031 -0.00020 -0.00022 -0.00026 -0.00025 -0.00025 -0.00014 -0.00014 -0.00014 -0.00025 -0.00025 -0.00025 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00005 0.00005 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00007 -0.00003 0.00002 -0.00011 0.00017 0.00014 0.00010 0.00013 0.00012 0.00014 0.00016 -0.00021 -0.00019 -0.00021 -0.00073 -0.00075 -0.00076 -0.00097 -0.00099 -0.00099 -0.00018 -0.00019 -0.00018 0.00007 0.00005 0.00006 0.00007 0.00004 -0.00018 -0.00021 -0.00039 -0.00039 -0.00038 -0.00052 -0.00052 -0.00051 -0.00038 -0.00038 -0.00040 -0.00026 -0.00026 -0.00027 0.00007 0.00009 -0.00006 -0.00004 -0.00046 -0.00044 -0.00044 -0.00050 -0.00048 -0.00048 -0.00045 -0.00043 -0.00042 -0.00009 0.00010 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00010 0.00007 0.00008 -0.00007 0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00006 0.00004 0.00001 0.00003 0.00005 -0.00007 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00012 0.00002 0.00010 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00004 0.00009 0.00011 0.00087 0.00092 0.00089 -0.00019 -0.00019 0.00020 0.00019 0.00021 -0.00119 -0.00123 -0.00124 -0.00191 -0.00195 -0.00196 -0.00122 -0.00125 -0.00121 -0.00049 -0.00053 -0.00049 0.00030 0.00031 -0.00046 -0.00044 -0.00117 -0.00119 -0.00113 -0.00121 -0.00123 -0.00118 0.00071 0.00069 0.00072 0.00075 0.00073 0.00076 -0.00022 -0.00022 -0.00026 -0.00026 -0.00072 -0.00069 -0.00069 -0.00064 -0.00062 -0.00061 -0.00070 -0.00067 -0.00067 3.51435 3.61550 3.53995 3.60489 3.23444 3.23262 2.79239 2.79699 2.59802 2.79458 2.79926 2.59332 2.07917 2.09024 2.08987 2.09023 2.08021 2.08949 2.08910 2.09026 2.07828 2.09054 2.08678 2.08072 2.75297 2.08387 2.08355 2.75132 2.08279 2.10481 2.33469 1.74287 1.76935 2.03002 2.12118 2.13195 2.02177 2.12108 2.14021 1.90109 1.92222 1.91985 1.90724 1.90870 1.90464 1.94060 1.89707 1.93807 1.89828 1.89251 1.89647 1.91513 1.92276 1.90495 1.90511 1.91191 1.90389 1.94357 1.93371 1.89529 1.89460 1.89929 1.89657 2.13859 1.95303 2.19156 2.15266 1.94258 2.18789 1.91437 1.85707 1.86120 1.97387 1.96782 1.88290 1.96390 1.84897 1.81296 1.95779 1.96718 1.90388 3.17155 3.16402 3.15654 3.13789 0.00202 -3.13982 -3.10974 -0.96901 1.03750 -0.08266 3.07046 -2.09359 2.04440 0.03929 -3.11522 1.07655 -1.02345 0.01771 -2.07371 2.10948 2.03595 -0.05309 -2.13836 -1.09692 3.09723 1.01195 -3.12877 0.01256 0.00364 -3.13820 0.94142 -1.15651 3.03664 -2.18339 2.00187 -0.08817 -1.90299 2.26963 0.18798 1.22162 -0.88895 -2.97060 3.08256 -0.04723 -0.04110 3.11229 -1.55997 0.53426 2.68174 2.64864 -1.54032 0.60716 0.52141 2.61564 -1.52007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004898 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.385762e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 11 13 12 14 11 12 7 8 11 9 10 12 17 18 19 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 16 1.8598 1.9132 1.8732 1.9076 1.7116 1.7106 1.4777 1.4801 1.3748 1.4788 1.4813 1.3723 1.1002 1.1061 1.1059 1.1061 1.1008 1.1057 1.1055 1.1061 1.0998 1.1063 1.1043 1.1011 1.4568 1.1027 1.1026 1.4559 1.1022 1.1138 1.2355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 8 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 1 1 3 2 2 4 1 1 1 15 15 29 2 2 2 16 16 31 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 11 11 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 4 6 6 15 29 30 29 30 30 16 31 32 31 32 32 99.8566 101.3764 116.3136 121.5339 122.1509 115.8389 121.5303 122.6234 108.924 110.1408 109.9955 109.2724 109.3644 109.1267 111.1861 108.695 111.0458 108.7623 108.4319 108.66 109.7325 110.1638 109.145 109.1535 109.5414 109.089 111.3573 110.7957 108.5924 108.5512 108.8213 108.6653 122.5306 111.8993 125.5701 123.3383 111.2997 125.3584 109.686 106.4096 106.6376 113.0884 112.7491 107.8813 112.5212 105.9389 103.8752 112.1728 112.7113 109.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 13 14 13 15 16 15 16 15 16 22 27 22 -1 -1 -2 181.7132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2868 180.8566 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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 3 5 15 29 30 4 6 16 31 32 17 18 19 17 18 19 20 21 22 20 21 22 1 3 1 3 23 24 25 23 24 25 26 27 28 26 27 28 2 4 2 4 2 31 32 2 31 32 2 31 0.1107 -179.9043 -178.225 -55.5725 59.3931 -4.7249 175.9353 -119.9657 117.1248 2.2393 -178.4204 61.7524 -58.5685 1.1243 -118.7029 120.9762 116.7213 -2.97 -122.45 -62.8203 177.4884 58.0084 -179.2828 0.7017 0.2351 -179.7804 54.0064 -66.195 174.0516 -125.0298 114.7687 -4.9846 -109.0739 130.0005 10.7292 69.9507 -50.9748 -170.2461 176.6302 -2.6935 -2.3399 178.3364 -89.3382 30.6505 153.6919 151.793 -88.2183 34.8231 29.9148 149.9035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.38039999999984 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527102 0.000000 2.964126 8.036094 0.000000 8.274627 2.963217 10.494249 0.000000 2.720360 8.076587 2.760575 10.798666 0.000000 7.872428 2.720189 10.573078 2.760649 10.209502 0.000000 4.115789 9.510181 3.183038 12.185768 1.464996 11.649433 0.000000 3.052163 7.822257 4.127048 10.603560 1.466101 9.665102 2.452974 0.000000 9.319945 4.115428 12.010052 3.183022 11.615052 1.464964 13.045645 11.024273 0.000000 7.391246 3.052578 10.250722 4.127150 9.564614 1.466103 11.003860 8.863333 2.452939 0.000000 1.777028 7.253252 1.689865 9.913781 1.409009 9.599838 2.518507 2.538568 11.035320 9.105294 0.000000 7.252144 1.776497 9.760649 1.689904 9.727307 1.408964 11.155762 9.374958 2.518370 2.538604 8.963864 0.000000 1.808778 5.093046 3.672080 7.535916 3.470815 7.355623 4.731741 3.682187 8.732357 7.060062 2.727999 6.662562 0.000000 5.093633 1.812980 7.531308 3.680903 7.357138 3.470336 8.728560 7.062610 4.737046 3.680253 6.664418 2.728068 4.129681 0.000000 2.719943 3.740685 4.990526 6.127713 4.802034 5.939429 6.128606 4.746477 7.297930 5.749428 4.079419 5.232260 1.464453 2.665233 0.000000 3.740898 2.720827 6.122138 4.996783 5.941669 4.800336 7.294688 5.753255 6.132528 4.743454 5.234250 4.077820 2.665747 1.463940 1.201296 0.000000 4.432292 9.864451 2.696803 12.453984 2.151823 12.143608 1.089575 3.417015 13.554239 11.600311 2.672519 11.538639 4.996266 9.102186 6.448563 7.643584 0.000000 4.665934 10.084389 3.843930 12.854312 2.086555 12.171795 1.094556 2.737957 13.574496 11.432666 3.175634 11.745899 5.547849 9.423736 6.887945 8.020454 1.773300 0.000000 4.708319 9.861820 3.987832 12.464964 2.088363 11.877607 1.094807 2.634262 13.230677 11.222887 3.252468 11.433055 4.982657 8.906959 6.344656 7.490967 1.769017 1.785188 0.000000 3.416648 7.728373 4.582832 10.380401 2.084795 9.451981 2.914326 1.093916 10.760872 8.690727 3.045080 9.184179 3.483038 6.741961 4.477164 5.453795 3.825905 3.425091 2.711747 0.000000 4.041315 8.770253 4.825150 11.586205 2.103114 10.506013 2.521682 1.094790 11.844149 9.611068 3.370129 10.299813 4.776967 8.055805 5.816238 6.787843 3.595245 2.404368 2.614991 1.784215 0.000000 2.626380 7.048406 4.405989 9.906714 2.139114 8.841266 3.362083 1.090675 10.211347 7.983071 2.735351 8.603495 3.512618 6.461430 4.342113 5.235893 4.243908 3.536346 3.695928 1.784926 1.762637 0.000000 9.600592 4.717862 12.340745 4.004062 11.735084 2.088892 13.139526 11.042008 1.094731 2.627028 11.269913 3.261327 8.925588 5.002913 7.508941 6.363544 13.704658 13.669512 13.241936 10.699344 11.823148 10.263835 0.000000 9.839008 4.654441 12.571196 3.823908 12.170155 2.086157 13.618271 11.556257 1.094368 2.746600 11.586545 3.164861 9.421143 5.547235 8.017362 6.885699 14.144874 14.083263 13.856323 11.371063 12.334931 10.681620 1.784974 0.000000 9.803153 4.432234 12.366391 2.699537 12.154957 2.151146 13.573325 11.655164 1.089691 3.415592 11.499661 2.673000 9.100894 4.995421 7.641758 6.446929 14.018503 14.161011 13.753687 11.360667 12.525636 10.885556 1.768594 1.774065 0.000000 7.270717 3.445136 10.139105 4.594388 9.251049 2.084326 10.654723 8.462865 2.903222 1.093897 8.908720 3.057256 6.774485 3.510233 5.484353 4.507480 11.295600 11.114067 10.773263 8.176291 9.195196 7.650012 2.691238 3.423323 3.810385 0.000000 6.556380 2.614924 9.429249 4.404897 8.788608 2.141934 10.241877 8.131719 3.367805 1.090348 8.292492 2.733515 6.431130 3.485774 5.203994 4.311415 10.826939 10.625892 10.538691 8.067508 8.874395 7.201788 3.690879 3.553554 4.249809 1.784019 0.000000 8.262388 4.029668 11.158024 4.818181 10.380888 2.101920 11.816116 9.608196 2.525689 1.094986 9.973195 3.363558 8.049157 4.774829 6.780761 5.811110 12.453697 12.178897 12.044654 9.474627 10.285175 8.687119 2.612990 2.417081 3.599674 1.784055 1.762132 0.000000 2.399875 5.784767 4.020676 8.187431 3.163542 7.804866 4.324125 3.153814 9.132717 7.405624 2.868938 7.246944 1.094799 4.613419 2.102858 3.204177 4.723532 5.178689 4.356319 2.679064 4.217046 3.192572 9.200244 9.858826 9.542478 6.971431 6.849599 8.371443 0.000000 2.403142 5.580725 3.303107 7.782225 3.806041 7.963146 4.867556 4.351609 9.315714 7.829979 2.874359 7.122088 1.094678 4.609165 2.099233 3.199548 4.897906 5.781929 5.129055 4.157001 5.425221 4.354559 9.559753 10.040396 9.576754 7.581994 7.230750 8.854257 1.765579 0.000000 5.585514 2.403066 8.166207 4.030743 7.640788 3.162212 9.005207 7.145701 4.331002 3.149856 7.128900 2.868500 4.614878 1.094754 3.204432 2.103384 9.485011 9.665464 9.093367 6.739502 8.073208 6.530718 4.377976 5.184093 4.721819 2.702893 3.159457 4.219115 4.882108 5.233717 0.000000 5.782194 2.406214 7.950898 3.314610 7.997156 3.804929 9.309198 7.812333 4.873401 4.349141 7.245351 2.873760 4.610425 1.094689 3.200806 2.100011 9.598711 10.081176 9.446303 7.422555 8.838276 7.306168 5.153300 5.780152 4.896535 4.178624 4.330343 5.424524 5.093182 4.872240 1.766400 0.000000 0.9257902 0.0905461 0.0856231 -14.06456 -9.99562 -9.99500 -9.95221 -9.95218 -9.94369 -9.94263 -9.93687 -9.93645 -9.91954 -9.91737 -7.69275 -7.69222 -7.64093 -7.64041 -5.71641 -5.71589 -5.71104 -5.71055 -5.70020 -5.69966 -5.66401 -5.66349 -5.65857 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0.60083 0.60327 0.60694 0.61587 0.62214 0.63232 0.65544 0.66449 0.67404 0.72988 0.73278 0.77950 0.78626 0.80734 0.83380 0.84260 0.85616 0.88112 0.88442 0.91075 0.92313 0.92515 0.96639 0.97613 0.98047 0.98348 1.03015 1.03198 1.07246 1.07424 1.08353 1.09541 1.10683 1.10870 1.11899 1.12062 1.13638 1.14135 1.20921 1.23151 1.24205 1.24245 1.31906 1.36659 1.37202 5.13755 5.13782 5.14198 5.14491 5.15993 5.16062 5.17614 5.18114 5.20781 5.20973 5.22499 5.25599 7.35448 7.38147 7.50100 7.51700 22.33217 22.44571 22.45131 22.52190 22.52266 22.56122 22.56205 22.58996 22.64862 22.84755 31.44018 31.44243 191.58193 191.61191 191.76541 191.78567 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74104 1.22735 0.97766 1.00743 1.08003 0.84368 1.78961 1.81243 1.79525 0.21204 0.20826 0.21155 0.59075 0.88577 0.65917 0.27512 0.85910 0.49306 0.74104 1.22734 0.97772 1.00739 1.08053 0.84547 1.78941 1.81390 1.79386 0.21206 0.20799 0.21182 0.58828 0.90502 0.64073 0.25867 0.90175 0.46305 0.74104 1.22736 0.97748 1.00937 1.06640 0.87621 1.80689 1.79198 1.79723 0.21037 0.21283 0.21237 0.79807 0.60580 0.66442 0.80399 0.39043 0.73379 0.74104 1.22736 0.97747 1.00938 1.06617 0.87637 1.80525 1.79431 1.79655 0.21067 0.21240 0.21250 0.77643 0.63681 0.65514 0.75334 0.45882 0.71809 1.15926 0.83113 0.83002 0.63673 0.96602 0.96309 1.12089 0.04175 0.03704 0.36000 1.15926 0.83113 0.83006 0.63691 0.97015 0.94775 1.13200 0.05000 0.00728 0.38095 1.17422 0.81436 0.73729 0.68686 0.77131 0.99355 0.94431 0.07232 0.24146 0.18570 1.17421 0.81437 0.73614 0.68739 0.95023 0.80011 0.96030 0.18347 0.09407 0.21184 1.17422 0.81436 0.73731 0.68682 0.78192 0.97924 0.94815 0.07859 0.22056 0.20012 1.17421 0.81436 0.73603 0.68796 0.93596 0.81425 0.96080 0.17349 0.10126 0.21465 1.17455 0.81408 0.76161 0.67799 0.87416 0.88351 0.77044 0.22193 0.18698 0.27514 1.17455 0.81408 0.76179 0.67776 0.88270 0.87545 0.77027 0.22122 0.18260 0.28048 1.17418 0.81419 0.71882 0.80657 0.87619 0.97844 0.86721 0.10206 0.29641 0.12119 1.17418 0.81419 0.71866 0.80681 0.87248 0.98332 0.86418 0.09701 0.29666 0.12674 1.17445 0.81384 0.74165 0.29078 0.94581 0.82371 0.80626 -0.01510 0.16725 0.18346 1.17445 0.81384 0.74177 0.29032 0.94566 0.82201 0.80823 -0.01514 0.16527 0.18443 0.50669 0.21224 0.51391 0.24415 0.51526 0.25075 0.51526 0.24835 0.51486 0.24980 0.50877 0.21631 0.51538 0.25132 0.51382 0.24313 0.50672 0.21274 0.51526 0.24900 0.50855 0.21496 0.51480 0.24940 0.51027 0.20925 0.50547 0.17713 0.51063 0.20854 0.50542 0.17941 0.5385 -9.2208 3.8600 10.0106 -106.7537 -127.8215 -126.9135 3.5818 8.9631 4.6485 13.7426 -7.3253 -6.4173 3.5818 8.9631 4.6485 43.2586 -111.3455 47.4612 5.2417 -273.9931 66.8377 -5.8202 -31.7023 20.5963 2.7499 -13134.5603 -1321.8853 -472.2625 113.9194 319.3408 39.4364 63.5463 96.9686 44.1805 -2634.4774 -2481.8321 -298.0301 92.6925 48.5263 3.2222 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 0 276.38039999999984 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112150 0.000000 3.132358 8.249467 0.000000 8.020573 3.155548 9.492204 0.000000 2.693713 8.741254 2.749031 10.637324 0.000000 8.520990 2.694426 10.196328 2.743457 11.076816 0.000000 4.121030 10.135165 3.146096 11.934612 1.477664 12.392914 0.000000 2.894908 8.669236 4.119598 10.845058 1.480094 11.150964 2.512601 0.000000 9.854450 4.124811 11.326332 3.139107 12.394204 1.478816 13.676516 12.541058 0.000000 8.505159 2.895103 10.316816 4.119868 10.959448 1.481297 12.272200 10.931694 2.508111 0.000000 1.859764 7.756730 1.711577 9.445918 1.374808 9.994535 2.489689 2.499293 11.260663 9.983076 0.000000 7.575499 1.873243 9.306792 1.710631 10.198010 1.372331 11.535579 10.287389 2.488526 2.503874 9.088906 0.000000 1.913184 5.205236 3.138932 6.572799 4.156834 7.326233 5.375202 4.727736 8.532817 7.542535 2.887414 6.330423 0.000000 5.148955 1.907625 7.283105 3.222823 7.839517 4.177815 9.236531 7.833132 5.413362 4.729892 6.806106 2.925375 4.147559 0.000000 2.767739 3.861739 4.594838 5.282759 5.359335 6.091101 6.681166 5.647841 7.331059 6.391054 4.204043 5.015674 1.456816 2.691234 0.000000 3.810142 2.808276 5.828850 4.248872 6.477318 5.117859 7.843338 6.605087 6.373965 5.517317 5.387965 3.960379 2.691938 1.455941 1.235465 0.000000 4.390626 10.256667 2.545916 11.833575 2.109165 12.384101 1.100249 3.436146 13.601120 12.339592 2.556969 11.525311 5.281105 9.330058 6.682825 7.894811 0.000000 4.708936 10.547026 3.872734 12.524320 2.128986 12.764861 1.106119 2.803190 14.065526 12.523847 3.203781 11.997065 6.029465 9.816466 7.301979 8.441513 1.799282 0.000000 4.704902 10.810409 3.905040 12.560111 2.126992 13.153555 1.105903 2.777044 14.449435 13.076620 3.215043 12.232978 6.039261 9.788216 7.295352 8.426574 1.800130 1.802260 0.000000 2.823310 8.454589 4.488385 10.535971 2.144164 11.026498 3.236064 1.106097 12.419626 10.897263 2.853321 10.075199 4.660969 7.450653 5.425917 6.296147 4.080949 3.742155 3.243461 0.000000 3.993110 9.705637 4.856597 11.937144 2.108769 12.188478 2.504610 1.100799 13.588590 11.914778 3.382905 11.351351 5.806421 8.906874 6.748145 7.697807 3.582481 2.522382 2.517320 1.794008 0.000000 2.754248 8.035500 4.462424 10.424732 2.142127 10.489146 3.270813 1.105714 11.903564 10.155825 2.820062 9.714971 4.594310 7.408422 5.366408 6.241121 4.117260 3.324636 3.745689 1.794280 1.792549 0.000000 10.641282 4.698630 12.271340 3.950096 13.200589 2.124385 14.513100 13.257420 1.105516 2.732771 12.114775 3.232953 9.424718 6.104336 8.179561 7.168548 14.490418 14.873235 15.277667 13.118913 14.287797 12.575557 0.000000 10.102194 4.715861 11.330477 3.808363 12.544100 2.130277 13.763766 12.782760 1.106115 2.831370 11.385574 3.179449 8.712938 6.026582 7.632454 6.801840 13.627277 14.112928 14.591005 12.747393 13.821355 12.135415 1.802241 0.000000 9.990252 4.402448 11.380358 2.549469 12.563524 2.112623 13.841534 12.759383 1.099777 3.433360 11.383649 2.562295 8.567467 5.343955 7.342437 6.356373 13.726815 14.308526 14.570806 12.572099 13.830580 12.200464 1.801397 1.796849 0.000000 8.619521 2.912712 10.708215 4.535114 11.097646 2.147472 12.459122 10.923459 3.181760 1.106264 10.206576 2.909711 7.848801 4.774496 6.633065 5.687308 12.619098 12.698946 13.216504 10.831455 11.880500 10.116464 3.123246 3.726089 4.025251 0.000000 7.677175 2.668915 9.410884 4.427156 10.044520 2.138972 11.324796 10.054085 3.308079 1.104283 9.082964 2.779901 6.756993 4.478475 5.721053 4.998347 11.385474 11.536451 12.163758 10.094492 11.023792 9.260018 3.734700 3.420423 4.158925 1.794599 0.000000 9.447644 3.986897 11.118973 4.845235 11.833505 2.108704 13.107589 11.838686 2.503218 1.101069 10.855008 3.379172 8.455952 5.798728 7.368538 6.546352 13.145692 13.313080 13.950971 11.860511 12.804409 11.035202 2.502582 2.529136 3.581417 1.795026 1.791664 0.000000 2.463389 5.963306 2.845177 6.898637 4.265250 7.988332 5.331068 5.018880 9.107777 8.355629 2.958361 6.912339 1.102729 4.678344 2.144361 3.280719 5.099649 6.131655 5.885726 4.865242 6.056817 5.118191 10.041770 9.288164 9.025469 8.698430 7.626373 9.267724 0.000000 2.466551 5.416412 2.910686 6.799585 4.297588 7.293352 5.378073 5.032044 8.455131 7.420566 2.998447 6.444753 1.102574 4.680507 2.140151 3.272402 5.167321 5.906265 6.192237 5.195033 6.059552 4.808273 9.377714 8.498546 8.566574 7.837720 6.545276 8.242085 1.782784 0.000000 5.351030 2.451234 7.779294 3.868025 8.015722 4.799847 9.451737 7.830930 6.036805 5.268974 7.108118 3.595234 4.678680 1.102164 3.265923 2.132077 9.650237 10.042948 9.911527 7.328708 8.869302 7.420122 6.588884 6.768995 5.957779 5.090001 5.115467 6.361714 5.182679 5.361455 0.000000 5.921648 2.428718 7.740780 2.370559 8.576519 4.019746 9.925238 8.687275 5.033193 4.896155 7.461297 2.654498 4.677405 1.113812 3.282332 2.147682 9.925985 10.564908 10.463549 8.283475 9.774273 8.337358 5.786724 5.666947 4.754393 5.062760 4.801751 5.899471 5.017663 5.179106 1.805025 0.000000 0.8824541 0.0850409 0.0831132 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 7643 LenP2D= 22310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.50D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2091.07171503685 -2091.15156011092 -0.079845074075 -2091.22462685101 -0.073066740083 -2091.14641865080 0.078208200205 -2091.27016938173 -0.123750730933 -2091.29230102759 -0.022131645851 -2091.29284700696 -0.000545979371 -2091.29292988805 -0.000082881090 -2091.29293677588 -0.000006887838 -2091.29304162734 -0.000104851455 -2091.29303657005 0.000005057285 -2091.29304245854 -0.000005888482 -2091.29304242612 0.000000032420 -2091.29304248252 -0.000000056404 -2091.29304248502 -0.000000002498 -2091.29304248516 -0.000000000138 -2091.29304248524 -0.000000000078 -2091.29304248527 -0.000000000035 -2091.29304249 18 2.085394563726e+03 -7.821883022734e+03 2.206757217474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11849332e-01 -3.62773605e+00 1.51865197e+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 16 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026330774 -0.019662318 -0.042738133 0.025074570 0.001058077 -0.045970618 0.012378282 0.007874481 0.000482378 -0.013033954 0.005894663 0.004302182 -0.012152540 0.026081635 -0.016175226 0.009952468 0.031434202 -0.005077240 0.000637427 -0.001779317 0.000751570 -0.000124874 -0.000902199 0.000884621 -0.000341862 -0.001837416 0.000320558 -0.000388262 -0.001713479 0.000784223 0.036653099 -0.014525963 0.015373428 -0.034571355 -0.022739808 0.009111903 -0.016891078 0.008368355 0.030925716 0.017984088 -0.002916728 0.029202148 0.065121629 0.001292435 -0.003583357 -0.064813262 -0.003564152 0.000226269 -0.004189453 0.008569099 -0.003135483 0.006535364 -0.004821067 -0.003465295 0.002924891 -0.003787563 0.006886692 -0.004471857 -0.006323699 0.008228397 0.005201003 -0.003464104 0.000628774 -0.005613521 0.003123164 -0.002793838 -0.001988162 -0.006544983 0.004732816 -0.006608556 -0.003577151 -0.004975154 0.003311024 0.009412409 0.000188147 0.005271959 -0.008606098 0.005134654 0.005146314 0.004880006 -0.001629489 -0.004748087 -0.004046424 -0.000778581 0.002017581 -0.003967841 0.006024826 0.003950930 0.006808288 -0.000330972 -0.001533954 -0.006077897 0.003966025 -0.004359077 0.006061393 0.002498060 0.065121629 0.015820073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2091.34596623037 -2091.34598267578 -0.000016445406 -2091.34598268116 -0.000000005382 -2091.34598274496 -0.000000063803 -2091.34598276364 -0.000000018677 -2091.34598276894 -0.000000005302 -2091.34598276912 -0.000000000175 -2091.34598276913 -0.000000000011 -2091.34598277 8 2.084490462354e+03 -7.772411038852e+03 2.182706626604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.101636 -88.100371 -88.040371 -88.033846 -14.064117 -14.059232 -10.000684 -9.996247 -9.948654 -9.947671 -9.946863 -9.944913 -9.937828 -9.934429 -9.917409 -9.915673 -7.702360 -7.701184 -7.642431 -7.635887 -5.725457 -5.724322 -5.720462 -5.719303 -5.712230 -5.710977 -5.666024 -5.659620 -5.657810 -5.654248 -5.651642 -5.647207 -0.900090 -0.895946 -0.754453 -0.746894 -0.713399 -0.698655 -0.683698 -0.678249 -0.650712 -0.624068 -0.618943 -0.614498 -0.586742 -0.502230 -0.498128 -0.454872 -0.451381 -0.447573 -0.437301 -0.434413 -0.422392 -0.418614 -0.407159 -0.402579 -0.400896 -0.378849 -0.376344 -0.375420 -0.371893 -0.356277 -0.353193 -0.346413 -0.343460 -0.312144 -0.308445 -0.294344 -0.291202 -0.235397 -0.233799 -0.216885 -0.212084 -0.194514 -0.190852 -0.186967 -0.179535 -0.056012 -0.051642 -0.034798 -0.032526 -0.005830 -0.004764 0.049725 0.057549 0.060475 0.064114 0.074260 0.077391 0.087339 0.089593 0.119232 0.123254 0.127910 0.128727 0.130768 0.135514 0.139216 0.145017 0.154352 0.160566 0.162327 0.174134 0.179961 0.185702 0.186752 0.194855 0.201136 0.205808 0.212069 0.214736 0.220500 0.237483 0.244673 0.263025 0.268915 0.269707 0.274482 0.278835 0.282988 0.287489 0.292548 0.294576 0.304855 0.310053 0.329452 0.339126 0.350559 0.355364 0.358152 0.369052 0.374282 0.396715 0.412602 0.420940 0.434565 0.460905 0.476312 0.504286 0.510421 0.533383 0.544540 0.557985 0.567177 0.584815 0.595788 0.601110 0.606666 0.610907 0.625646 0.632329 0.638971 0.653082 0.666743 0.703718 0.706464 0.727634 0.732286 0.755640 0.795998 0.811240 0.839568 0.845745 0.851735 0.863477 0.877770 0.886416 0.893632 0.900995 0.975749 0.990136 1.012254 1.017022 1.021660 1.023527 1.054792 1.058428 1.065579 1.076032 1.091233 1.095753 1.114040 1.119135 1.129869 1.143734 1.196554 1.209917 1.223629 1.254429 1.278731 1.386774 1.411235 5.123260 5.128794 5.141136 5.149110 5.150401 5.154588 5.194880 5.199924 5.217433 5.233438 5.292828 5.306726 7.337403 7.373281 7.457208 7.469418 22.358323 22.390316 22.397450 22.511981 22.515513 22.549597 22.553174 22.584766 22.647480 22.831336 31.457835 31.467733 191.570918 191.612325 191.705498 191.722546 121.096131 121.096110 121.096102 121.096122 22.047634 22.047554 15.959772 15.959689 15.956793 15.956444 15.957297 15.957339 15.957299 15.957326 15.946757 15.959274 18.393089 18.392954 18.391130 18.391158 17.453019 17.452706 17.461198 17.460967 17.472657 17.472773 17.450140 17.449964 17.464517 17.467662 17.464028 17.468370 1.884228 1.880755 1.753747 1.816789 1.793418 1.725728 1.561303 1.471067 1.927070 2.024223 2.033666 2.039211 1.860734 1.604410 1.611925 1.416700 1.396133 1.430179 1.038509 1.026999 1.463957 1.461270 1.377219 1.010225 1.088797 1.017806 1.015715 1.475226 1.522670 1.169778 1.169937 1.861452 1.868952 1.308632 1.301295 1.902369 1.932265 1.415902 1.331056 1.848505 1.794258 1.844493 1.823821 1.887570 1.901296 1.945529 1.951043 1.953420 1.924422 2.322292 2.177500 1.640478 1.756340 1.864337 1.887294 1.621655 1.717956 1.208033 1.159685 1.423865 1.387816 1.428216 1.052955 0.971948 1.077779 1.153248 1.391076 1.437867 1.274156 1.276746 1.392324 1.461875 0.756531 0.995122 1.409654 1.567490 1.696175 1.484864 1.648268 1.520882 1.360107 1.403459 1.469175 1.404264 1.360005 1.393292 1.302254 1.335123 1.348493 1.658335 1.745500 1.671927 2.029346 1.955552 2.053767 1.674442 2.663545 2.560200 1.966099 1.523077 1.683423 1.873130 1.672760 1.755609 2.629760 2.375746 2.032830 2.271596 2.569017 2.707961 2.706062 2.595991 2.436147 2.648779 2.484774 2.643642 2.405465 2.617786 2.334181 2.430821 2.455794 2.626699 2.634443 2.669307 2.566047 2.248752 2.408624 2.672890 2.679227 3.126853 3.095713 3.101739 2.975549 2.871826 3.010268 3.207843 3.221586 3.532132 3.137749 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0.00619 0.00568 -0.00599 -0.10088 -0.10228 -0.12150 0.04115 0.01654 -0.02190 0.00567 -0.01379 0.06100 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74109 1.22727 0.97866 1.00733 1.08756 0.85411 1.78940 1.79818 1.80638 0.21223 0.21113 0.21004 0.58328 0.69376 0.79596 0.37734 0.60108 0.83415 0.74109 1.22728 0.97862 1.00731 1.08720 0.84873 1.79295 1.79822 1.80283 0.21178 0.21129 0.21042 0.62776 0.69167 0.75250 0.47618 0.62532 0.73117 0.74103 1.22737 0.97740 1.00942 1.06220 0.88269 1.80791 1.79047 1.79768 0.21005 0.21322 0.21233 0.81179 0.58434 0.67091 0.90783 0.38610 0.71343 0.74104 1.22737 0.97747 1.00934 1.06310 0.88466 1.80523 1.79167 1.79908 0.21069 0.21303 0.21177 0.77408 0.59955 0.69397 0.86915 0.43109 0.70032 1.15920 0.83114 0.82555 0.65274 0.96138 0.98776 1.11690 0.06066 0.09106 0.31910 1.15921 0.83115 0.82666 0.64985 0.99540 1.01203 1.05768 0.12286 0.13800 0.21130 1.17426 0.81438 0.73590 0.70051 0.78360 0.97131 0.93130 0.09309 0.22215 0.19090 1.17425 0.81440 0.73429 0.71049 0.96884 0.79716 0.92567 0.21037 0.09957 0.19347 1.17427 0.81437 0.73629 0.70140 0.78896 0.93404 0.96265 0.09791 0.18958 0.21549 1.17425 0.81440 0.73463 0.70992 0.96916 0.82034 0.90210 0.20731 0.10919 0.18259 1.17465 0.81421 0.77332 0.60276 0.82471 0.88272 0.78501 0.17669 0.13680 0.25964 1.17466 0.81419 0.77441 0.60254 0.81522 0.86833 0.80272 0.21461 0.15788 0.19641 1.17431 0.81417 0.72498 0.79471 0.82583 0.87412 0.96465 0.08942 0.17146 0.26271 1.17428 0.81416 0.71857 0.83459 0.86668 0.93416 0.87068 0.09037 0.22536 0.18720 1.17446 0.81389 0.74311 0.32539 0.91393 0.83077 0.80915 0.02574 0.19353 0.14449 1.17449 0.81388 0.74825 0.29240 0.90944 0.79798 0.83740 -0.02790 0.16049 0.16402 0.50189 0.22466 0.51020 0.25384 0.51040 0.25428 0.50718 0.23210 0.51225 0.25255 0.50719 0.23204 0.51068 0.25445 0.50962 0.24964 0.50254 0.22441 0.50742 0.23439 0.50671 0.22717 0.51215 0.25231 0.49851 0.18280 0.49963 0.18089 0.50416 0.20486 0.48393 0.21195 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 S S S S N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.191033 0.177691 -0.006157 -0.002599 -0.005499 -0.004143 -0.617396 -0.628505 -0.614941 -0.623885 -0.430503 -0.420979 -0.696363 -0.716043 0.025536 0.129560 0.273446 0.235954 0.235315 0.260719 0.235205 0.260769 0.234872 0.240734 0.273052 0.258187 0.266119 0.235545 0.318685 0.319481 0.290987 0.304121 0.00000 4.63010275e-02 -2.10828966e+00 -5.61445176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1177 -5.3587 -1.4271 5.5467 -78.9135 -126.2713 -125.6839 -4.0786 20.3127 0.6155 31.3760 -15.9817 -15.3944 -4.0786 20.3127 0.6155 67.6502 64.9537 -144.7363 4.9392 -152.2191 -118.4333 -5.0782 17.9881 -50.7572 -4.7587 -11925.8071 -1096.1719 -844.2408 -358.8965 870.5722 -182.0757 38.2754 230.2247 19.4610 -2609.6950 -2677.4698 -321.8073 31.1305 122.6642 -38.6788 0 -2091.3459828 8.888E-9 5.349E-6 23.3273177,-11.8819948,-11.4453229,-3.0323065,15.1019585,0.4576255 C01 [X(C10H16N2S4)] 0.046301 -2.1082897 -0.5614452 @ 0.000005753 0.000002268 -0.000000018 -0.000003549 -0.000003405 0.000002502 0.000001661 0.000002158 -0.000002523 0.000004592 -0.000003826 -0.000000012 -0.000001168 -0.000003250 -0.000013355 -0.000012676 -0.000009731 -0.000003981 0.000003244 0.000002063 0.000001817 0.000002272 0.000003621 0.000004728 -0.000002986 -0.000003347 -0.000004640 0.000004059 -0.000004081 0.000001309 -0.000004895 0.000002572 0.000007245 0.000014114 -0.000004554 0.000005542 -0.000008546 0.000001556 -0.000005153 -0.000018107 0.000019723 0.000001629 -0.000001646 -0.000001269 -0.000003701 0.000001778 0.000005687 0.000003994 -0.000001989 0.000002720 -0.000001655 -0.000001266 -0.000001251 0.000006188 0.000001868 0.000010458 0.000000983 0.000002079 0.000003769 0.000002708 0.000000018 0.000003418 -0.000000613 -0.000001211 0.000003924 0.000002822 0.000003359 -0.000006059 -0.000002910 0.000000353 -0.000001008 -0.000000183 0.000000730 -0.000003133 -0.000000421 0.000000822 -0.000002810 0.000004090 -0.000000950 -0.000004069 0.000000399 -0.000001231 -0.000006732 0.000001988 0.000005061 0.000003436 -0.000001242 -0.000003697 0.000000485 0.000001552 -0.000003548 -0.000005584 -0.000002043 0.000015699 -0.000003748 -0.000007048 276.38039999999984 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000044559 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.38039999999984 0 1 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4797.inp" -scrdir="/scratch/" chk=000044559-Freq.chk nprocshared=8 mem=31GB #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 000044559 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000086 0.000019 0.095841 0.030354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.8680133276 224 496 224 77 77 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 32 32 32 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 0 276.38039999999984 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112151 0.000000 3.132358 8.249467 0.000000 8.020573 3.155548 9.492204 0.000000 2.693712 8.741254 2.749030 10.637324 0.000000 8.520990 2.694426 10.196328 2.743456 11.076816 0.000000 4.121030 10.135165 3.146096 11.934612 1.477664 12.392914 0.000000 2.894907 8.669235 4.119597 10.845058 1.480094 11.150964 2.512601 0.000000 9.854451 4.124811 11.326332 3.139107 12.394204 1.478816 13.676516 12.541058 0.000000 8.505160 2.895103 10.316815 4.119868 10.959448 1.481297 12.272200 10.931694 2.508111 0.000000 1.859763 7.756729 1.711577 9.445918 1.374808 9.994534 2.489689 2.499293 11.260663 9.983076 0.000000 7.575500 1.873243 9.306792 1.710631 10.198010 1.372331 11.535578 10.287389 2.488526 2.503874 9.088905 0.000000 1.913184 5.205235 3.138932 6.572799 4.156833 7.326234 5.375202 4.727735 8.532817 7.542535 2.887413 6.330424 0.000000 5.148956 1.907624 7.283105 3.222824 7.839517 4.177815 9.236530 7.833131 5.413363 4.729892 6.806105 2.925376 4.147558 0.000000 2.767738 3.861739 4.594837 5.282760 5.359334 6.091101 6.681165 5.647841 7.331059 6.391054 4.204042 5.015675 1.456816 2.691234 0.000000 3.810142 2.808277 5.828849 4.248873 6.477317 5.117860 7.843337 6.605087 6.373966 5.517318 5.387964 3.960379 2.691937 1.455942 1.235464 0.000000 4.390626 10.256668 2.545917 11.833576 2.109165 12.384102 1.100248 3.436146 13.601120 12.339592 2.556970 11.525312 5.281105 9.330058 6.682825 7.894810 0.000000 4.708936 10.547026 3.872733 12.524320 2.128986 12.764861 1.106118 2.803190 14.065526 12.523847 3.203781 11.997065 6.029465 9.816465 7.301978 8.441512 1.799281 0.000000 4.704901 10.810409 3.905040 12.560111 2.126992 13.153555 1.105903 2.777044 14.449435 13.076620 3.215043 12.232978 6.039261 9.788215 7.295352 8.426573 1.800130 1.802259 0.000000 2.823310 8.454589 4.488385 10.535972 2.144165 11.026498 3.236064 1.106097 12.419627 10.897264 2.853321 10.075200 4.660969 7.450654 5.425917 6.296148 4.080949 3.742155 3.243460 0.000000 3.993109 9.705637 4.856596 11.937144 2.108769 12.188478 2.504610 1.100798 13.588590 11.914777 3.382905 11.351350 5.806420 8.906874 6.748145 7.697807 3.582481 2.522382 2.517320 1.794007 0.000000 2.754248 8.035500 4.462424 10.424733 2.142127 10.489146 3.270813 1.105714 11.903564 10.155825 2.820061 9.714971 4.594310 7.408422 5.366408 6.241121 4.117260 3.324636 3.745689 1.794280 1.792549 0.000000 10.641282 4.698630 12.271340 3.950095 13.200588 2.124384 14.513099 13.257419 1.105516 2.732770 12.114774 3.232952 9.424717 6.104335 8.179561 7.168548 14.490418 14.873235 15.277666 13.118913 14.287796 12.575556 0.000000 10.102194 4.715861 11.330476 3.808363 12.544099 2.130277 13.763766 12.782759 1.106114 2.831370 11.385574 3.179449 8.712938 6.026582 7.632454 6.801840 13.627277 14.112928 14.591004 12.747393 13.821355 12.135414 1.802241 0.000000 9.990253 4.402448 11.380358 2.549469 12.563523 2.112622 13.841533 12.759382 1.099777 3.433360 11.383648 2.562295 8.567467 5.343955 7.342438 6.356373 13.726816 14.308526 14.570806 12.572100 13.830580 12.200464 1.801397 1.796849 0.000000 8.619520 2.912712 10.708214 4.535114 11.097645 2.147473 12.459122 10.923459 3.181761 1.106264 10.206575 2.909711 7.848801 4.774496 6.633065 5.687308 12.619098 12.698946 13.216503 10.831455 11.880499 10.116463 3.123246 3.726089 4.025251 0.000000 7.677175 2.668915 9.410884 4.427156 10.044519 2.138972 11.324795 10.054084 3.308080 1.104284 9.082964 2.779901 6.756992 4.478475 5.721053 4.998347 11.385474 11.536451 12.163757 10.094492 11.023791 9.260017 3.734700 3.420423 4.158925 1.794600 0.000000 9.447644 3.986897 11.118972 4.845235 11.833504 2.108703 13.107589 11.838686 2.503218 1.101069 10.855007 3.379171 8.455952 5.798728 7.368539 6.546352 13.145692 13.313080 13.950970 11.860511 12.804409 11.035202 2.502581 2.529135 3.581416 1.795026 1.791664 0.000000 2.463389 5.963306 2.845177 6.898638 4.265249 7.988333 5.331068 5.018880 9.107777 8.355629 2.958361 6.912339 1.102730 4.678344 2.144361 3.280719 5.099649 6.131655 5.885726 4.865243 6.056817 5.118191 10.041770 9.288163 9.025469 8.698430 7.626373 9.267724 0.000000 2.466551 5.416412 2.910685 6.799586 4.297587 7.293353 5.378072 5.032044 8.455131 7.420567 2.998446 6.444754 1.102574 4.680507 2.140151 3.272401 5.167321 5.906265 6.192236 5.195033 6.059551 4.808273 9.377714 8.498546 8.566575 7.837720 6.545276 8.242086 1.782784 0.000000 5.351030 2.451233 7.779293 3.868024 8.015722 4.799847 9.451737 7.830930 6.036806 5.268974 7.108118 3.595235 4.678679 1.102164 3.265923 2.132078 9.650238 10.042948 9.911527 7.328708 8.869302 7.420122 6.588883 6.768995 5.957779 5.090001 5.115467 6.361714 5.182679 5.361455 0.000000 5.921648 2.428718 7.740779 2.370560 8.576519 4.019746 9.925237 8.687275 5.033194 4.896156 7.461296 2.654498 4.677404 1.113812 3.282332 2.147682 9.925985 10.564908 10.463548 8.283475 9.774272 8.337357 5.786724 5.666947 4.754393 5.062760 4.801751 5.899471 5.017663 5.179106 1.805025 0.000000 C10H16N2S4 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 0 276.38039999999984 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,9.3,10.3,13.1,14.1/rA:32SSS1S1NNCCCCC3C3CCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s3s5;s2s4s6;s1;s2;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8824542 0.0850409 0.0831132 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= 10440 NPrTT= 49208 LenC2= 7643 LenP2D= 22310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.50D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2091.10931630882 -2091.11746463482 -0.008148325998 -2091.23658195037 -0.119117315557 -2090.76029257031 0.476289380061 -2091.30641154948 -0.546118979171 -2091.34364491708 -0.037233367592 -2091.34576686630 -0.002121949226 -2091.34596095512 -0.000194088821 -2091.34600347204 -0.000042516917 -2091.34601275779 -0.000009285748 -2091.34597282034 0.000039937451 -2091.34597229076 0.000000529580 -2091.34597282143 -0.000000530677 -2091.34597322487 -0.000000403436 -2091.34597330890 -0.000000084032 -2091.34597331035 -0.000000001445 -2091.34597331073 -0.000000000384 -2091.34597331077 -0.000000000042 -2091.34597331 18 2.084490427455e+03 -7.772411025861e+03 2.182706611767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237527. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 4.81D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 2.25D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.51D+00 1.18D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 8.41D-04 3.28D-03. 66 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 1.23D-07 3.29D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 9.46D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 1.48D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.160 10.387 180.546 -4.586 -2.844 140.429 470.150 24.411 424.026 3.829 -11.352 267.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.600S 2017-05-11T04:30:48.000+02:00 -88.10163 -88.10037 -88.04038 -88.03385 -14.06412 -14.05923 -10.00069 -9.99625 -9.94865 -9.94767 -9.94686 -9.94491 -9.93783 -9.93443 -9.91741 -9.91568 -7.70236 -7.70119 -7.64244 -7.63589 -5.72545 -5.72432 -5.72046 -5.71930 -5.71222 -5.71098 -5.66603 -5.65962 -5.65781 -5.65425 -5.65165 -5.64721 -0.90009 -0.89594 -0.75445 -0.74689 -0.71340 -0.69866 -0.68370 -0.67825 -0.65071 -0.62407 -0.61894 -0.61450 -0.58674 -0.50223 -0.49813 -0.45487 -0.45138 -0.44757 -0.43730 -0.43441 -0.42239 -0.41861 -0.40716 -0.40258 -0.40090 -0.37885 -0.37634 -0.37542 -0.37189 -0.35628 -0.35319 -0.34641 -0.34346 -0.31214 -0.30845 -0.29434 -0.29120 -0.23540 -0.23380 -0.21688 -0.21209 -0.19451 -0.19085 -0.18697 -0.17953 -0.05601 -0.05164 -0.03480 -0.03253 -0.00583 -0.00476 0.04973 0.05755 0.06048 0.06411 0.07426 0.07739 0.08734 0.08959 0.11923 0.12326 0.12791 0.12873 0.13077 0.13552 0.13922 0.14502 0.15436 0.16057 0.16233 0.17414 0.17996 0.18573 0.18675 0.19486 0.20113 0.20581 0.21207 0.21474 0.22050 0.23748 0.24467 0.26303 0.26892 0.26971 0.27448 0.27885 0.28300 0.28750 0.29255 0.29458 0.30485 0.31005 0.32944 0.33912 0.35054 0.35536 0.35815 0.36906 0.37423 0.39671 0.41260 0.42091 0.43453 0.46090 0.47630 0.50428 0.51042 0.53338 0.54454 0.55798 0.56718 0.58482 0.59579 0.60111 0.60667 0.61091 0.62564 0.63232 0.63897 0.65308 0.66674 0.70373 0.70646 0.72763 0.73228 0.75564 0.79600 0.81122 0.83957 0.84574 0.85173 0.86347 0.87777 0.88642 0.89363 0.90099 0.97574 0.99013 1.01223 1.01702 1.02165 1.02352 1.05480 1.05843 1.06558 1.07602 1.09123 1.09575 1.11404 1.11913 1.12987 1.14373 1.19655 1.20992 1.22363 1.25443 1.27872 1.38677 1.41124 5.12327 5.12879 5.14113 5.14911 5.15039 5.15458 5.19487 5.19991 5.21743 5.23343 5.29284 5.30674 7.33740 7.37327 7.45720 7.46941 22.35832 22.39031 22.39745 22.51198 22.51552 22.54960 22.55318 22.58477 22.64748 22.83133 31.45784 31.46774 191.57092 191.61232 191.70549 191.72255 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 S S S S N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.191092 0.177689 -0.006148 -0.002514 -0.005427 -0.004127 -0.617328 -0.628536 -0.614888 -0.623879 -0.430649 -0.421132 -0.696311 -0.716039 0.025515 0.129586 0.273430 0.235936 0.235300 0.260726 0.235204 0.260763 0.234872 0.240724 0.273037 0.258189 0.266128 0.235533 0.318670 0.319465 0.290989 0.304131 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 S S S N N C C C C C C C C C C 0.191092 0.177689 -0.006148 -0.002514 -0.005427 -0.004127 0.127338 0.128157 0.133745 0.135970 -0.430649 -0.421132 -0.058176 -0.120920 0.025515 0.129586 0.00000 1.62146586e-02 2.13168298e+00 4.66540983e-01 3.23159986e+02 1.03872360e+01 1.80546377e+02 -4.58565973e+00 -2.84354718e+00 1.40429340e+02 -7.9764 -3.9166 -0.7374 -0.0018 0.0021 0.0021 6.6696 12.9901 14.3785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5148 12.3740 13.8583 24.4577 34.9765 48.8420 56.7144 70.3371 87.2058 87.3609 96.0933 116.3958 117.0531 144.9032 202.8163 220.1980 247.7295 249.1707 265.4210 276.6779 293.9138 319.0127 328.4417 376.9121 380.5945 413.6924 421.5950 434.8730 460.2703 528.0792 530.1571 535.3550 538.2228 650.0791 673.9132 781.0966 845.3540 851.0019 876.4049 879.6945 946.1327 950.2237 1049.5833 1050.4164 1082.7541 1083.1792 1129.4832 1131.5798 1132.5473 1134.1558 1137.2309 1183.7812 1193.4152 1236.7030 1240.4466 1244.8031 1257.7915 1376.3191 1381.7514 1415.3173 1421.2686 1423.3993 1432.3657 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