Gaussian 09 GINC-KIMIK2025 CBGUSER 000159117 EM64L-G09RevD.01 1-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 259.17566099999993 0 1 AuxInfo=1/0/N:13,15,10,12,11,9,14,8,5,6,7,4,3,1,2/CRV:7.3,8.1,9.1,10.1,13.4,15.3/rA:30SS3P4OO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19039.inp" -scrdir="/scratch/" chk=000159117.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 000159117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 32 31 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 0 0 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 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 1 1 2 2 2 3 3 3 4 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 3 9 6 9 11 4 5 10 12 14 15 14 16 17 18 19 20 14 21 22 13 23 24 25 26 27 28 29 30 2.0976 1.8077 1.5005 1.8165 1.8098 1.6223 1.5058 1.7928 1.4162 1.3672 1.4314 1.2231 1.0934 1.0934 1.0935 1.093 1.0938 1.5053 1.094 1.0939 1.5137 1.0935 1.0931 1.0936 1.095 1.0951 1.0941 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 9 1 1 1 4 4 5 3 14 1 1 1 2 2 16 3 3 3 18 18 19 2 2 2 14 14 21 4 4 4 13 13 23 12 12 12 25 25 26 7 7 8 7 7 7 28 28 29 1 2 2 2 3 3 3 3 3 3 4 7 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 9 9 11 11 4 5 10 5 10 10 12 15 2 16 17 16 17 17 18 19 20 19 20 20 14 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 8 11 11 28 29 30 29 30 30 105.0746 107.7227 107.3268 95.6738 110.8821 110.5801 108.4298 111.9347 103.9968 110.7884 120.9977 115.537 111.9603 109.3296 108.8893 108.9034 108.5274 109.1904 110.2926 111.635 109.9792 108.6569 108.2852 107.8966 112.3683 108.4248 107.9963 109.004 108.6636 110.3812 109.0135 109.7406 109.8447 109.811 109.4723 108.9473 110.9569 110.6298 110.6004 108.8306 108.8198 106.8891 125.6606 108.535 125.8044 110.2435 110.2443 108.1137 110.7269 108.7198 108.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 6 6 6 11 11 11 6 6 6 9 9 9 1 5 10 1 1 1 4 4 4 5 5 5 3 3 3 15 15 14 14 14 2 2 21 21 22 22 4 4 4 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 10 10 10 10 10 10 10 10 10 12 12 12 14 14 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 4 5 10 2 16 17 1 16 17 1 16 17 14 21 22 14 21 22 12 12 12 18 19 20 18 19 20 18 19 20 13 23 24 8 11 28 29 30 7 8 7 8 7 8 25 26 27 25 26 27 25 26 27 66.4215 -58.3505 179.9995 179.8757 59.1036 -60.1185 -69.8808 51.1383 169.9021 179.8794 -59.1015 59.6623 69.4224 -51.1248 -170.7407 179.9982 59.451 -60.1648 56.3503 -179.6477 -59.9975 -174.0087 -53.1061 66.627 -55.9564 64.9462 -175.3207 64.4692 -174.6282 -54.8951 179.9999 -59.7009 60.052 -0.0082 179.9806 61.2904 -61.2615 -179.9887 -179.6721 0.3166 -59.4596 120.5292 60.8795 -119.1318 -179.9709 -59.0734 59.165 59.7732 -179.3292 -61.0909 -59.7932 61.1043 179.3426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41973 LenC2= 7123 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.36D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00254 0.00437 0.00597 0.01093 0.01261 0.01362 0.02122 0.02234 0.02707 0.03794 0.04368 0.05525 0.05625 0.05771 0.05815 0.05860 0.06182 0.06390 0.06625 0.07024 0.07313 0.08388 0.09018 0.09704 0.10259 0.10442 0.10756 0.10898 0.11135 0.12786 0.13214 0.13528 0.13634 0.14477 0.15417 0.15880 0.15942 0.16001 0.16017 0.16075 0.16119 0.16370 0.17133 0.17818 0.18756 0.20385 0.21881 0.22618 0.23265 0.23611 0.24363 0.25052 0.25171 0.25502 0.26293 0.27878 0.29340 0.31094 0.32235 0.33568 0.34184 0.34236 0.34268 0.34313 0.34347 0.34372 0.34409 0.34422 0.34431 0.34484 0.34502 0.34643 0.34765 0.34967 0.36102 0.40741 0.42694 0.44955 0.51919 0.68571 0.73161 0.93784 1.48546 RFO step: Lambda=-1.19735947D-07. 1 2 3 0.00193846 0.00000281 0.00000000 0.00000096 0.00000010 0.00000010 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 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 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 4.49736 3.45713 3.14220 3.86552 3.74345 3.30102 3.01591 3.51289 2.80685 2.63195 2.80325 2.37345 2.08068 2.07723 2.08306 2.08117 2.07746 2.83880 2.08211 2.08029 2.88549 2.09395 2.09747 2.08959 2.08424 2.08380 2.08432 2.08420 2.07576 1.61965 1.77325 1.83783 1.64672 1.80826 1.92304 1.90139 1.90640 1.82705 2.07685 2.12073 2.01533 1.90364 1.95303 1.92307 1.83122 1.85515 1.99112 1.88267 1.91135 1.86137 1.92635 1.95171 1.92841 1.90049 1.80874 1.81726 2.01389 1.92199 1.98528 1.85385 1.90344 1.91991 1.94510 1.93860 1.90233 1.91959 1.93189 1.92570 1.89628 1.89719 1.89244 2.15658 1.93399 2.19234 1.92352 1.92177 1.82662 1.90628 1.94267 1.94204 2.22524 0.18771 -2.12020 1.33247 -0.68571 -2.92060 -0.43205 1.66297 -2.50509 -2.29265 -0.19763 1.91750 1.46932 -0.68296 -2.76392 -3.01111 1.11979 -0.96117 0.66559 2.71478 -1.32620 -3.00841 -0.91137 1.17562 -1.08322 1.01381 3.10081 1.05143 -3.13472 -1.04772 -3.09172 -0.99346 1.09200 -0.02205 3.09596 1.06288 -1.04121 -3.12994 -1.68843 1.42899 0.33589 -2.82987 2.61245 -0.55332 3.13259 -1.05498 1.03979 1.06157 -3.12600 -1.03123 -1.06328 1.03233 3.12710 0.00002 0.00009 -0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00016 0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00006 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00035 -0.00006 -0.00007 0.00044 -0.00021 0.00002 -0.00016 0.00014 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00010 -0.00004 0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00025 -0.00001 -0.00008 -0.00005 -0.00021 0.00052 0.00026 -0.00001 -0.00045 -0.00018 0.00004 -0.00005 0.00023 0.00008 0.00002 -0.00016 -0.00014 -0.00029 0.00052 -0.00020 -0.00006 -0.00006 0.00009 -0.00016 0.00005 0.00003 -0.00015 0.00001 0.00021 -0.00002 -0.00015 -0.00002 0.00008 0.00013 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00004 0.00002 -0.00004 -0.00001 0.00003 0.00022 0.00005 0.00039 0.00022 0.00010 0.00004 -0.00025 0.00000 -0.00023 -0.00026 0.00000 -0.00023 -0.00049 -0.00026 -0.00053 -0.00025 -0.00002 -0.00030 0.00140 0.00125 0.00085 -0.00065 -0.00060 -0.00032 -0.00051 -0.00045 -0.00017 -0.00047 -0.00041 -0.00014 -0.00138 -0.00138 -0.00151 -0.00038 -0.00016 0.00098 0.00103 0.00096 -0.00034 -0.00011 -0.00048 -0.00025 -0.00030 -0.00007 -0.00026 -0.00026 -0.00025 -0.00011 -0.00011 -0.00010 -0.00023 -0.00022 -0.00021 -0.00003 -0.00008 -0.00004 0.00009 0.00012 0.00002 -0.00001 0.00009 0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00010 -0.00017 -0.00005 -0.00016 0.00000 0.00001 0.00006 0.00017 -0.00008 -0.00022 -0.00004 0.00016 -0.00020 -0.00005 -0.00001 0.00007 0.00006 0.00005 0.00001 -0.00011 0.00000 0.00009 -0.00004 0.00005 -0.00019 0.00003 0.00001 0.00011 -0.00002 0.00004 0.00001 0.00007 -0.00004 -0.00006 -0.00001 0.00004 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00024 0.00026 0.00036 0.00019 0.00022 0.00033 0.00001 -0.00016 -0.00005 0.00017 0.00001 0.00012 0.00033 0.00040 0.00049 0.00039 0.00046 0.00055 0.00103 0.00097 0.00102 -0.00028 -0.00025 -0.00035 -0.00038 -0.00035 -0.00045 -0.00022 -0.00018 -0.00029 -0.00101 -0.00103 -0.00099 0.00022 0.00033 0.00074 0.00071 0.00072 0.00012 0.00023 -0.00008 0.00003 0.00000 0.00011 -0.00017 -0.00013 -0.00016 -0.00018 -0.00014 -0.00017 -0.00010 -0.00006 -0.00008 0.00001 0.00027 -0.00010 0.00002 0.00056 -0.00019 0.00001 -0.00007 0.00015 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00006 -0.00005 0.00002 0.00003 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00009 0.00035 -0.00018 -0.00013 -0.00022 -0.00021 0.00053 0.00032 0.00016 -0.00053 -0.00040 0.00000 0.00011 0.00003 0.00002 0.00001 -0.00009 -0.00008 -0.00024 0.00053 -0.00031 -0.00006 0.00003 0.00005 -0.00011 -0.00014 0.00006 -0.00013 0.00012 0.00019 0.00002 -0.00014 0.00005 0.00003 0.00007 -0.00003 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00002 0.00005 -0.00009 0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00047 0.00031 0.00076 0.00041 0.00032 0.00038 -0.00025 -0.00015 -0.00028 -0.00008 0.00001 -0.00011 -0.00016 0.00014 -0.00004 0.00014 0.00044 0.00026 0.00243 0.00222 0.00187 -0.00093 -0.00084 -0.00067 -0.00088 -0.00080 -0.00063 -0.00069 -0.00060 -0.00043 -0.00239 -0.00241 -0.00250 -0.00016 0.00017 0.00172 0.00175 0.00168 -0.00022 0.00012 -0.00055 -0.00022 -0.00029 0.00005 -0.00044 -0.00039 -0.00040 -0.00030 -0.00025 -0.00026 -0.00033 -0.00028 -0.00030 4.49737 3.45740 3.14210 3.86553 3.74400 3.30082 3.01592 3.51282 2.80700 2.63190 2.80323 2.37347 2.08070 2.07723 2.08312 2.08113 2.07749 2.83883 2.08209 2.08026 2.88544 2.09397 2.09746 2.08960 2.08423 2.08379 2.08433 2.08420 2.07575 1.61974 1.77360 1.83765 1.64660 1.80804 1.92283 1.90192 1.90672 1.82721 2.07632 2.12033 2.01533 1.90375 1.95306 1.92309 1.83122 1.85507 1.99104 1.88244 1.91187 1.86107 1.92629 1.95174 1.92846 1.90038 1.80860 1.81732 2.01376 1.92211 1.98547 1.85386 1.90330 1.91996 1.94513 1.93867 1.90230 1.91960 1.93190 1.92563 1.89631 1.89719 1.89246 2.15663 1.93391 2.19239 1.92349 1.92178 1.82659 1.90626 1.94266 1.94210 2.22571 0.18802 -2.11944 1.33288 -0.68539 -2.92022 -0.43230 1.66282 -2.50537 -2.29274 -0.19762 1.91738 1.46917 -0.68283 -2.76396 -3.01097 1.12022 -0.96091 0.66802 2.71700 -1.32433 -3.00934 -0.91222 1.17495 -1.08411 1.01302 3.10019 1.05074 -3.13532 -1.04815 -3.09411 -0.99588 1.08949 -0.02221 3.09613 1.06460 -1.03946 -3.12825 -1.68865 1.42911 0.33534 -2.83009 2.61215 -0.55327 3.13215 -1.05537 1.03939 1.06127 -3.12626 -1.03150 -1.06361 1.03205 3.12681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000023 0.007280 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 3 9 6 9 11 4 5 10 12 14 15 14 16 17 18 19 20 14 21 22 13 23 24 25 26 27 28 29 30 2.3799 1.8294 1.6628 2.0455 1.9809 1.7468 1.596 1.8589 1.4853 1.3928 1.4834 1.256 1.101 1.0992 1.1023 1.1013 1.0993 1.5022 1.1018 1.1008 1.5269 1.1081 1.1099 1.1058 1.1029 1.1027 1.103 1.1029 1.0984 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 9 1 1 1 4 4 5 3 14 1 1 1 2 2 16 3 3 3 18 18 19 2 2 2 14 14 21 4 4 4 13 13 23 12 12 12 25 25 26 7 7 8 7 7 7 28 28 29 1 2 2 2 3 3 3 3 3 3 4 7 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 9 9 11 11 4 5 10 5 10 10 12 15 2 16 17 16 17 17 18 19 20 19 20 20 14 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 8 11 11 28 29 30 29 30 30 92.7993 101.6 105.2999 94.3503 103.6056 110.1819 108.9415 109.2285 104.6825 118.9949 121.5086 115.4698 109.0708 111.9003 110.184 104.9209 106.2925 114.0826 107.8693 109.5121 106.6489 110.372 111.8245 110.4896 108.8899 103.6333 104.1212 115.3874 110.1221 113.7479 106.2175 109.059 110.0027 111.4458 111.0737 108.9955 109.9846 110.6891 110.3342 108.6491 108.7009 108.4287 123.5632 110.8097 125.6119 110.2093 110.1094 104.6574 109.2216 111.3068 111.2708 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 6 6 6 11 11 11 6 6 6 9 9 9 1 5 10 1 1 1 4 4 4 5 5 5 3 3 3 15 15 14 14 14 2 2 21 21 22 22 4 4 4 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 10 10 10 10 10 10 10 10 10 12 12 12 14 14 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 13 13 4 5 10 2 16 17 1 16 17 1 16 17 14 21 22 14 21 22 12 12 12 18 19 20 18 19 20 18 19 20 13 23 24 8 11 28 29 30 7 8 7 8 7 8 25 26 27 25 26 27 25 26 127.497 10.755 -121.4783 76.3447 -39.2883 -167.3381 -24.7547 95.2814 -143.5309 -131.3593 -11.3232 109.8645 84.1861 -39.131 -158.3611 -172.524 64.159 -55.0711 38.1353 155.5452 -75.9857 -172.3694 -52.2179 67.3583 -62.0642 58.0873 177.6635 60.2424 -179.6061 -60.0299 -177.1424 -56.9211 62.5669 -1.2634 177.3853 60.8988 -59.6569 -179.3323 -96.7401 81.875 19.2452 -162.1398 149.6821 -31.7028 179.4843 -60.446 59.5757 60.8234 -179.1069 -59.0852 -60.9216 59.1482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.17566099999993 AuxInfo=1/0/N:13,15,10,12,11,9,14,8,5,6,7,4,3,1,2/CRV:7.3,8.1,9.1,10.1,13.4,15.3/rA:30SS3P4OO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003891 0.000000 2.097607 4.791781 0.000000 3.075378 5.317706 1.622344 0.000000 2.981293 5.190650 1.505831 2.593197 0.000000 3.450106 1.500474 5.289508 6.175932 5.469530 0.000000 6.717261 3.966039 8.011374 8.144709 7.992076 4.472139 0.000000 5.988475 2.988327 7.735807 8.108433 7.982697 3.209553 2.305403 0.000000 1.807720 1.816469 3.104862 3.622877 3.470399 2.685212 5.007658 4.652195 0.000000 3.161006 6.148900 1.792822 2.693175 2.719939 6.475564 9.656613 9.137211 4.658638 0.000000 4.385114 1.809776 5.745129 6.005945 5.855133 2.672863 2.333100 2.432286 2.687912 7.346150 0.000000 3.504861 5.623823 2.646518 1.416185 3.912606 6.632336 8.543721 8.325584 4.189476 3.185256 6.438544 0.000000 4.865526 6.568680 3.936560 2.386130 4.958699 7.736220 8.966818 9.021252 5.187288 4.524295 7.080318 1.513691 0.000000 5.675022 2.759448 7.195192 7.463624 7.322053 3.254817 1.367167 1.223114 4.099046 8.737415 1.505267 7.794114 8.390941 0.000000 8.008650 5.126758 9.400461 9.543149 9.395805 5.470080 1.431381 2.713668 6.355510 11.014123 3.668315 9.881331 10.278008 2.367539 0.000000 2.402465 2.404570 3.223804 3.906947 3.083617 2.856757 4.990070 4.938520 1.093391 4.862095 2.814385 4.769963 5.722118 4.249715 6.366434 0.000000 2.396515 2.399461 3.227063 3.218775 3.719810 3.592121 4.993442 4.932792 1.093436 4.861644 2.814411 3.657434 4.410982 4.248215 6.368774 1.782437 0.000000 4.136456 7.072478 2.402036 2.880743 3.019005 7.450350 10.411481 10.051837 5.474865 1.093499 8.138037 3.418186 4.508417 9.573418 11.798093 5.588302 5.555896 0.000000 3.276957 6.226381 2.419472 2.975652 3.649186 6.642093 9.871571 9.183515 4.902336 1.093011 7.551996 2.957047 4.333188 8.880282 11.190984 5.324094 5.041952 1.776262 0.000000 3.376546 6.315671 2.398079 3.648123 2.944420 6.386245 9.915691 9.274633 4.954518 1.093835 7.604219 4.221422 5.598752 8.946410 11.243618 5.050640 5.371317 1.772784 1.768036 0.000000 4.534979 2.392432 5.664902 6.050137 5.491827 2.834687 2.580644 3.120527 2.808968 7.320389 1.094023 6.707139 7.373997 2.129606 3.937125 2.496139 3.070824 8.055937 7.679585 7.508511 0.000000 4.532211 2.386433 5.668003 5.628502 5.877084 3.578761 2.586600 3.109380 2.809788 7.321021 1.093860 5.962539 6.403599 2.125133 3.939937 3.072461 2.497084 8.034495 7.485916 7.730291 1.796373 0.000000 3.024833 4.829001 2.901547 2.060966 4.252467 5.913411 7.846673 7.456001 3.630547 3.605720 5.744894 1.093546 2.146886 7.016464 9.135284 4.410304 3.098300 4.108006 3.238273 4.515738 6.154917 5.288162 0.000000 3.871950 6.311318 2.905565 2.061872 4.251875 7.190624 9.479451 9.095257 4.920168 2.769640 7.309889 1.093050 2.142220 8.650258 10.806489 5.500211 4.551057 2.909211 2.295164 3.817257 7.577695 6.915307 1.779557 0.000000 5.475063 7.060890 4.785593 3.342076 5.935236 8.280964 9.462223 9.395538 5.863484 5.176109 7.636653 2.161340 1.093609 8.852253 10.710529 6.524332 5.076295 5.194226 4.775070 6.243923 8.054094 6.925098 2.494250 2.489028 0.000000 5.515260 7.416669 4.204634 2.646951 5.039293 8.512052 9.759459 9.930046 5.901441 4.612057 7.878170 2.158331 1.095043 9.240946 11.100613 6.291454 5.172183 4.334132 4.550384 5.697594 8.059583 7.214630 3.061179 2.493338 1.779935 0.000000 4.967417 6.222156 4.204731 2.647244 5.042720 7.480625 8.203705 8.474590 4.894103 5.154618 6.472444 2.158007 1.095104 7.753614 9.502607 5.379132 3.972359 5.208161 5.088369 6.185354 6.757995 5.694975 2.498159 3.057490 1.779864 1.759303 0.000000 8.234828 5.314233 9.719255 9.778054 9.873641 5.788975 2.080781 2.714956 6.657707 11.281823 4.034849 9.962375 10.315159 2.667523 1.094096 6.838453 6.600355 12.091697 11.355971 11.556609 4.550288 4.179626 9.143864 10.871123 10.640668 11.200065 9.554176 0.000000 8.231925 5.310602 9.716684 10.028374 9.650111 5.350946 2.080801 2.714676 6.655491 11.278816 4.034534 10.425793 10.947225 2.667331 1.094108 6.599359 6.838828 12.104762 11.480883 11.405474 4.182651 4.552647 9.670377 11.303440 11.410143 11.766246 10.228317 1.800398 0.000000 8.769501 5.994257 10.007203 10.064184 9.910629 6.381653 2.053540 3.784585 7.046534 11.681180 4.384427 10.451249 10.736177 3.276830 1.093229 6.967798 6.972822 12.405682 11.908937 11.946198 4.504414 4.511710 9.768389 11.422173 11.195514 11.507839 9.889492 1.777624 1.777687 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0.33344 0.35109 0.36716 0.37126 0.39360 0.42380 0.43020 0.44120 0.46410 0.49968 0.51633 0.52221 0.55593 0.55778 0.58049 0.58792 0.61957 0.62284 0.62599 0.65169 0.66170 0.66907 0.69750 0.71316 0.74165 0.75995 0.77247 0.78883 0.79126 0.81240 0.82515 0.83336 0.84096 0.86119 0.86252 0.86962 0.88790 0.89919 0.92438 0.94658 0.96821 1.01512 1.02010 1.02597 1.04251 1.05130 1.06036 1.06534 1.07852 1.08612 1.10035 1.12677 1.14197 1.15259 1.17343 1.24360 1.31927 1.46711 1.49248 1.63025 1.63866 1.68584 4.62508 4.72793 4.76913 5.04946 5.12319 5.12616 5.15494 5.17651 5.25530 6.28733 7.38095 7.39152 22.37415 22.47267 22.49333 22.52700 22.55882 22.60259 22.61429 41.46385 41.47885 41.48857 41.51583 41.54567 166.66851 191.62483 191.64609 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 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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 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74104 1.22735 0.97748 1.00831 1.06803 0.87581 1.78940 1.80598 1.80236 0.21166 0.20961 0.20987 0.59313 0.79746 0.75371 0.32762 0.82548 0.73361 0.74111 1.22724 0.97882 1.00485 1.14233 0.69647 1.79353 1.79704 1.80480 0.21050 0.20912 0.20880 0.65348 0.70133 0.79948 0.35288 0.16045 0.62484 0.74223 1.22732 0.95350 1.02694 1.01224 0.40157 1.83252 1.82975 1.83460 0.16341 0.16567 0.16364 0.61839 0.55996 0.61805 0.36956 0.31308 0.20855 1.13223 0.85954 0.92252 0.94475 1.29488 1.07430 1.11492 0.48897 0.28390 0.35315 1.13257 0.85916 0.95522 1.00246 1.20074 1.15002 1.02745 0.48281 0.45803 0.33032 1.13263 0.85909 0.95877 1.06087 1.18189 0.90335 1.27909 0.48176 0.27609 0.52998 1.13232 0.85935 0.95010 0.86756 1.03064 1.21900 1.20263 0.17261 0.40985 0.38532 1.13252 0.85915 0.97973 0.84489 1.27899 1.04724 1.06188 0.38810 0.33495 0.25925 1.17418 0.81408 0.71159 0.89200 0.83016 0.95326 0.94181 0.08233 0.22022 0.21120 1.17406 0.81434 0.71604 0.80111 0.90217 0.95290 0.95009 0.17251 0.25304 0.19999 1.17413 0.81403 0.71736 0.78595 0.87683 0.94319 0.92553 0.11927 0.20468 0.19451 1.17432 0.81428 0.74839 0.57496 0.97094 0.88378 0.76890 0.16373 0.06421 0.06675 1.17419 0.81434 0.72782 0.66743 0.93957 0.86278 0.93257 0.23099 0.10668 0.20383 1.17454 0.81401 0.80383 0.19013 0.89463 0.76750 0.81414 0.04061 0.12428 0.09163 1.17427 0.81436 0.75140 0.65936 0.69448 0.99011 0.98441 0.05470 0.20245 0.19426 0.50201 0.15374 0.50672 0.20785 0.49905 0.20036 0.50575 0.24503 0.50082 0.19742 0.50114 0.18906 0.50414 0.22605 0.52001 0.26299 0.52394 0.26573 0.51151 0.27599 0.51136 0.25269 0.51183 0.25816 0.51378 0.24335 0.51307 0.23688 0.51517 0.24270 -1.3651 6.7458 -1.6077 7.0678 -81.2549 -119.6177 -124.6973 11.0945 25.9220 -2.9342 27.2684 -11.0944 -16.1740 11.0945 25.9220 -2.9342 125.5856 76.4782 7.2138 9.5253 64.0210 -1.8055 50.1570 27.2789 4.0717 -16.4500 -6251.9996 -1281.5879 -567.1219 260.2756 394.4612 -28.5337 -30.4840 51.8711 0.8929 -1429.5375 -1511.9268 -311.6028 -16.2295 38.3645 -53.8325 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 0 259.17566099999993 AuxInfo=1/0/N:15,11,9,14,8,6,7,1,2;13,10,12,5,4,3/CRV:4.3,5.1,6.1,8.1,9.3;4.1/rA:30S1S3POO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158560 0.000000 2.379899 3.748496 0.000000 3.266679 5.389614 1.746822 0.000000 3.291162 3.534557 1.595950 2.726669 0.000000 3.064951 1.662781 3.020123 4.738274 3.250779 0.000000 6.131718 3.569533 5.274454 6.855222 4.301621 3.635259 0.000000 6.535598 3.504224 6.456760 8.064925 5.487813 4.452122 2.334843 0.000000 1.829436 2.045543 3.071809 4.277101 3.053536 2.883909 5.090621 5.045837 0.000000 3.462906 4.354770 1.858941 2.855374 2.979749 2.966133 5.400505 6.943987 4.384855 0.000000 4.382746 1.980946 4.129344 5.663159 3.119812 2.902982 2.383930 2.455905 2.953495 4.973785 0.000000 3.442478 6.169628 2.823042 1.485320 4.079588 5.498848 8.096004 9.172961 4.878487 3.563700 6.786300 0.000000 4.846623 7.552141 4.087570 2.409262 5.072971 6.941942 9.263443 10.395242 6.140123 4.840461 7.964082 1.526937 0.000000 5.688540 2.847403 5.316378 6.917959 4.314837 3.546238 1.392770 1.255977 4.336627 5.792229 1.502230 8.080767 9.281258 0.000000 7.501493 4.783078 6.653461 8.234956 5.738298 4.781949 1.483416 2.740860 6.478184 6.543559 3.754839 9.468310 10.642325 2.432547 0.000000 2.462066 2.560545 2.913320 3.987153 2.417704 3.346293 4.862626 4.959059 1.101046 4.484830 2.656932 4.828106 5.929574 4.153148 6.313667 0.000000 2.437790 2.579560 4.111664 5.164979 4.101795 3.709048 5.803611 5.335372 1.099221 5.405185 3.563984 5.589351 6.797375 4.855785 7.123584 1.846162 0.000000 4.434901 5.176112 2.434806 3.043721 3.228172 3.803132 5.586227 7.387558 5.243999 1.102307 5.467122 3.899551 4.924635 6.180833 6.648955 5.166052 6.305569 0.000000 3.503900 4.938068 2.456857 3.033949 3.863489 3.546876 6.384835 7.803421 4.800138 1.101309 5.843312 3.256296 4.568162 6.704129 7.498540 5.061181 5.719727 1.809191 0.000000 3.610054 3.723532 2.415625 3.790547 3.205756 2.154730 4.655323 6.176478 4.243516 1.099347 4.454205 4.526667 5.873341 5.080209 5.709599 4.462623 5.236129 1.823367 1.808049 0.000000 4.155305 2.483351 3.357961 4.814949 2.146752 2.869458 2.517302 3.360129 3.023694 4.267079 1.101805 6.055926 7.157004 2.211318 3.995092 2.491869 3.869149 4.624576 5.218171 3.907972 0.000000 4.621652 2.489995 4.676784 6.050607 3.605696 3.757931 3.275812 2.671925 2.930688 5.791162 1.100843 7.121777 8.222808 2.146248 4.532684 2.510226 3.269962 6.317990 6.606861 5.374415 1.844653 0.000000 2.839158 5.843144 3.038142 2.123411 4.261603 5.398166 8.194369 9.000236 4.335288 4.026542 6.630461 1.108072 2.190112 7.996501 9.601705 4.414780 4.879454 4.590709 3.696214 4.830482 6.041362 6.846849 0.000000 3.713328 6.355758 3.096994 2.136816 4.557929 5.442493 8.255974 9.447058 5.326413 3.223651 7.155630 1.109932 2.186841 8.346405 9.552076 5.432835 6.066532 3.569893 2.620249 4.196605 6.449472 7.618528 1.805661 0.000000 5.363317 8.269298 4.959026 3.385107 6.062229 7.656374 10.207684 11.268987 6.798625 5.583358 8.849145 2.169871 1.105761 10.184408 11.585023 6.705646 7.353426 5.739528 5.128349 6.599235 8.100377 9.085380 2.536657 2.532701 0.000000 5.548660 8.020619 4.354524 2.661312 5.260855 7.259804 9.354117 10.697117 6.792525 4.842080 8.297549 2.176690 1.102933 9.527564 10.675036 6.512060 7.553535 4.682049 4.623541 5.928043 7.400365 8.647134 3.105933 2.530554 1.794196 0.000000 5.009358 7.623751 4.311997 2.648593 5.008180 7.226017 9.300292 10.308196 6.052759 5.403817 7.853081 2.172022 1.102701 9.225302 10.719175 5.697644 6.645646 5.492429 5.300461 6.387404 7.050617 7.981734 2.529320 3.100941 1.794590 1.789232 0.000000 8.205451 5.425520 7.380154 8.909034 6.298504 5.660711 2.132489 2.726077 7.013446 7.449836 4.124843 10.194118 11.309974 2.730330 1.102974 6.747528 7.584486 7.528849 8.438020 6.674183 4.432335 4.693194 10.304169 10.365054 12.282302 11.351732 11.296933 0.000000 7.613880 4.729157 7.040273 8.704609 6.298933 4.754342 2.131184 2.723365 6.613870 6.820432 4.089715 9.837121 11.102538 2.719777 1.102910 6.625029 7.167596 7.049082 7.681995 5.877483 4.521714 4.854970 9.898740 9.850195 11.989755 11.192781 11.235101 1.798317 0.000000 7.859475 5.403270 6.733338 8.238022 5.884022 5.085917 2.057118 3.805102 7.033948 6.399931 4.439285 9.492544 10.617612 3.309647 1.098446 6.838959 7.786275 6.344711 7.364920 5.600214 4.440458 5.313337 9.746775 9.505750 11.573921 10.540494 10.756570 1.817582 1.817138 0.000000 0.8639898 0.1985654 0.1814578 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= 194 195 195 195 195 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8778 NPrTT= 41973 LenC2= 7434 LenP2D= 21972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.29D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1787.28905191242 -1785.97493045379 1.314121458637 -1787.30751954979 -1.332589096007 -1787.88476939259 -0.577249842795 -1787.95248064334 -0.067711250756 -1788.01259336838 -0.060112725037 -1788.01900332303 -0.006409954648 -1788.02125140107 -0.002248078037 -1788.02162714800 -0.000375746930 -1788.02202418449 -0.000397036493 -1788.02206645184 -0.000042267352 -1788.02206883314 -0.000002381296 -1788.02226759141 -0.000198758273 -1788.02226759785 -0.000000006443 -1788.02226750564 0.000000092214 -1788.02226777570 -0.000000270061 -1788.02226778447 -0.000000008773 -1788.02226778582 -0.000000001345 -1788.02226778592 -0.000000000103 -1788.02226778593 -0.000000000006 -1788.02226779 20 1.784153600777e+03 -7.096961211638e+03 2.090236776377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.37081096e-01 2.65400727e+00 -6.32528248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 15 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023421605 -0.026769173 -0.066266953 -0.016135769 0.100483713 -0.081750066 -0.026982839 -0.023379823 -0.007025824 -0.001456473 0.049760859 0.020933365 0.014892891 -0.024374708 0.090932087 0.031773125 -0.137294429 0.018405275 -0.013571397 0.008133971 0.016546924 0.017727231 -0.013248163 -0.029357558 -0.024465524 0.021663952 0.042409734 -0.012178380 -0.013743123 -0.026509179 0.010631383 0.020583657 0.029059948 -0.005176155 0.022273518 -0.020852267 -0.000193303 0.002986993 0.006447047 -0.022524345 0.002730725 0.011269326 0.025641828 0.004099298 -0.000098909 0.000986940 -0.002584231 0.006794233 0.001586770 0.006675630 0.001110932 -0.001084822 0.004003001 0.005732289 -0.003983240 -0.000161787 -0.006949120 0.000891324 -0.004687425 0.000966355 -0.000826876 -0.000194411 0.007729852 -0.001457582 0.005954841 0.004213868 0.007242148 -0.002278188 -0.008643679 -0.007659568 -0.004052990 -0.007479370 -0.001106066 0.002975239 -0.006215417 -0.005389650 0.000441709 0.002317828 0.005205223 0.002519882 0.001580760 0.002956142 -0.000280208 -0.006908728 0.003652210 -0.005148051 -0.003658609 -0.002416832 0.002909722 0.005265859 0.137294429 0.027202554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1788.12454262722 -1788.12455776546 -0.000015138239 -1788.12455497053 0.000002794925 -1788.12455804171 -0.000003071177 -1788.12455809103 -0.000000049320 -1788.12455811136 -0.000000020332 -1788.12455811851 -0.000000007148 -1788.12455811890 -0.000000000392 -1788.12455811892 -0.000000000023 -1788.12455811896 -0.000000000035 -1788.12455812 10 1.781926038051e+03 -7.165475334997e+03 2.126931420197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.193176 -88.110708 -76.483578 -18.811307 -18.792437 -18.764038 -18.754806 -18.744642 -10.035021 -9.967598 -9.964692 -9.950341 -9.938843 -9.922363 -9.899515 -7.789228 -7.710906 -6.455301 -5.810057 -5.807591 -5.802331 -5.733303 -5.730126 -5.720591 -4.672441 -4.671786 -4.669529 -1.011546 -0.948518 -0.933132 -0.894753 -0.886727 -0.742973 -0.720478 -0.704398 -0.682321 -0.659998 -0.617858 -0.578561 -0.568571 -0.520581 -0.511667 -0.462760 -0.448611 -0.437897 -0.434528 -0.425684 -0.423066 -0.410806 -0.401804 -0.397503 -0.386490 -0.379831 -0.372887 -0.368214 -0.362672 -0.355808 -0.348959 -0.338741 -0.329676 -0.324037 -0.316397 -0.306404 -0.289518 -0.260110 -0.254492 -0.246876 -0.243482 -0.235209 -0.229636 -0.219465 -0.197841 -0.096639 -0.082507 -0.055375 -0.037166 -0.016672 -0.004118 0.011377 0.027840 0.044850 0.060095 0.080732 0.081670 0.097957 0.103148 0.118192 0.129232 0.134107 0.143172 0.149735 0.158082 0.160613 0.167074 0.172742 0.174542 0.179976 0.181441 0.184532 0.193021 0.209227 0.228469 0.240464 0.247597 0.249459 0.260439 0.263849 0.266866 0.275885 0.277624 0.280983 0.292760 0.300722 0.313586 0.318136 0.319687 0.338960 0.348468 0.356864 0.402849 0.407093 0.432495 0.444670 0.449885 0.486969 0.497372 0.504684 0.530327 0.543203 0.557541 0.575498 0.619403 0.630302 0.657093 0.680913 0.689850 0.691511 0.718208 0.730179 0.733904 0.757480 0.768709 0.792864 0.814375 0.822632 0.831684 0.844060 0.858128 0.861314 0.886845 0.898403 0.914518 0.930180 0.944626 0.955610 0.987752 0.994577 1.020395 1.042431 1.044887 1.057856 1.071378 1.075274 1.083171 1.102489 1.121249 1.129370 1.159941 1.201043 1.237419 1.265726 1.316075 1.433326 1.494152 1.585519 1.649340 1.675959 4.664161 4.696429 4.779511 5.076075 5.098734 5.121576 5.146989 5.168419 5.209037 6.250078 7.276773 7.408953 22.380600 22.468619 22.499643 22.510177 22.551482 22.611871 22.622893 41.408556 41.450706 41.483766 41.492429 41.524380 166.611214 191.494943 191.642604 121.096764 121.096320 106.132581 29.116088 29.118261 29.117330 29.119433 29.120977 15.957331 15.960669 15.956185 15.958530 15.953505 15.953518 15.956659 18.399713 18.393685 15.605655 17.462839 17.467674 17.474802 17.455121 17.460332 17.473765 14.671956 14.670070 14.674398 2.488877 2.545770 2.822375 2.618212 2.785442 1.939773 1.766642 1.595638 1.538741 1.935982 2.009718 1.785808 1.972773 2.028894 1.843880 1.364021 1.625992 1.180702 1.217020 1.304708 1.622882 1.189791 1.385061 1.349363 1.737206 1.487946 1.505833 1.632040 1.646487 1.800232 1.241946 1.785152 1.257199 2.058482 2.025784 2.200821 2.139545 2.309914 2.155663 2.179510 2.192772 2.107097 2.318038 2.151043 2.288085 2.798402 2.410509 2.303426 2.302955 2.682943 2.294462 2.252229 2.180233 2.024314 1.886696 1.680441 1.261767 1.281703 1.308845 1.473469 1.233283 1.337321 1.393872 1.356298 1.180779 1.723874 1.343023 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431.431057 495.088934 495.257062 1.781926038051D+03 PT5933.300S Fri Sep 1 20:15:37 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 S S P O O O O O C C C C C C C H H H H H H H H H H H H H H H 0.042094 0.892936 0.958998 -0.469171 -0.598792 -0.663535 -0.229388 -0.186695 -0.830847 -0.936249 -0.755479 -0.230248 -0.660207 0.284704 -0.519807 0.344249 0.285432 0.300588 0.249218 0.301755 0.309793 0.269817 0.216996 0.210329 0.212504 0.235945 0.230005 0.242877 0.250047 0.242131 0.00000 -18.76404 -18.75481 -18.74464 -10.03502 -9.96760 -9.96469 -9.95034 -9.93884 -9.92236 -9.89951 -7.78923 -7.71091 -6.45530 -5.81006 -5.80759 -5.80233 -5.73330 -5.73013 -5.72059 -4.67244 -4.67179 -4.66953 -1.01155 -0.94852 -0.93313 -0.89475 -0.88673 -0.74297 -0.72048 -0.70440 -0.68232 -0.66000 -0.61786 -0.57856 -0.56857 -0.52058 -0.51167 -0.46276 -0.44861 -0.43790 -0.43453 -0.42568 -0.42307 -0.41081 -0.40180 -0.39750 -0.38649 -0.37983 -0.37289 -0.36821 -0.36267 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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 H 1S 2S 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 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 1 S 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0.03585 0.16144 0.11989 1.17423 0.81437 0.72774 0.67538 0.88146 0.91778 0.91676 0.14484 0.20365 0.19184 1.17463 0.81400 0.80588 0.22477 0.88948 0.78465 0.76774 0.03074 0.11023 0.08384 1.17437 0.81434 0.75261 0.67080 0.81517 0.86650 0.94782 0.11209 0.15331 0.19081 0.49783 0.15319 0.50392 0.18930 0.49898 0.22489 0.50172 0.25308 0.49002 0.16187 0.48851 0.13060 0.50311 0.23416 0.51221 0.25892 0.51600 0.28366 0.50674 0.28564 0.50842 0.25918 0.50767 0.25297 0.50941 0.24852 0.50938 0.24552 0.51282 0.25045 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S P O O O O O C C C C C C C H H H H H H H H H H H H H H H 0.044178 0.696376 1.033921 -0.493223 -0.624288 -0.630280 -0.239490 -0.239201 -0.850621 -0.878495 -0.762915 -0.225461 -0.648051 0.314041 -0.497817 0.348986 0.306773 0.276135 0.245203 0.348119 0.380887 0.262735 0.228878 0.200341 0.207624 0.232399 0.239357 0.242066 0.245099 0.236723 0.00000 -1.19762593e+00 -1.48266763e-01 -2.17603247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0441 -0.3769 -0.5531 3.1168 -101.2777 -108.2011 -112.1009 -0.8423 9.3401 -11.8509 5.9155 -1.0079 -4.9076 -0.8423 9.3401 -11.8509 -104.4831 -152.3168 124.7695 27.3463 -84.1363 70.0394 35.7950 -51.7941 36.5410 -8.8183 -5814.2978 -946.3012 -1181.3147 178.5609 68.4848 469.7361 177.8253 -239.9489 162.8047 -1060.5857 -1122.1605 -341.6560 8.1667 -60.3761 157.5082 0 -1788.1245581 6.296E-9 1.872E-5 4.3980438,-0.7493261,-3.6487176,-0.626213,6.9441375,-8.8108445 C01 [X(C7H15O5P1S2)] -1.1976259 -0.1482668 -0.2176032 @ -0.000059653 0.000019898 -0.000000301 -0.000017844 -0.000039044 -0.000030439 -0.000020908 -0.000032836 0.000027328 0.000018983 0.000029519 -0.000038944 0.000001144 -0.000005534 0.000000527 0.000023539 0.000016626 0.000014657 0.000009864 0.000037793 -0.000010390 0.000005315 0.000015449 0.000007371 0.000030386 0.000006829 -0.000036101 -0.000019985 -0.000033386 0.000012251 0.000009009 0.000022357 -0.000006520 -0.000013404 -0.000028706 0.000036108 0.000000418 0.000000905 0.000002806 0.000007770 -0.000068955 -0.000000203 -0.000012510 0.000004910 0.000007418 0.000017328 0.000015968 0.000004620 0.000007518 0.000000860 0.000009047 -0.000016560 0.000012450 0.000016290 0.000000779 -0.000011841 0.000023268 0.000012778 0.000032203 -0.000022874 0.000004458 -0.000007843 -0.000000425 -0.000005542 0.000006203 0.000017694 -0.000000642 -0.000000177 -0.000009379 0.000006449 -0.000002045 -0.000007486 -0.000003445 -0.000003815 -0.000004434 0.000000645 -0.000000235 -0.000002309 0.000003284 -0.000007912 -0.000003858 0.000005327 0.000004635 0.000000785 0.000004290 0.000006739 -0.000002296 0.000001209 0.000008984 -0.000004210 259.17566099999993 AuxInfo=1/0/N:15,11,9,14,8,6,7,1,2;13,10,12,5,4,3/CRV:4.3,5.1,6.1,8.1,9.3;4.1/rA:30S1S3POO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000159117 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H15O5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.17566099999993 0 1 AuxInfo=1/0/N:15,11,9,14,8,6,7,1,2;13,10,12,5,4,3/CRV:4.3,5.1,6.1,8.1,9.3;4.1/rA:30S1S3POO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20392.inp" -scrdir="/scratch/" chk=000159117-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 000159117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 32 31 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 0 0 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 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| 0.000391 0.000086 0.072018 0.031195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.4933061660 204 456 204 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.17566099999993 AuxInfo=1/0/N:15,11,9,14,8,6,7,1,2;13,10,12,5,4,3/CRV:4.3,5.1,6.1,8.1,9.3;4.1/rA:30S1S3POO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158560 0.000000 2.379899 3.748496 0.000000 3.266679 5.389614 1.746822 0.000000 3.291162 3.534557 1.595950 2.726669 0.000000 3.064951 1.662781 3.020123 4.738275 3.250779 0.000000 6.131717 3.569532 5.274455 6.855223 4.301621 3.635258 0.000000 6.535598 3.504224 6.456760 8.064926 5.487814 4.452122 2.334843 0.000000 1.829436 2.045543 3.071810 4.277101 3.053536 2.883909 5.090621 5.045838 0.000000 3.462906 4.354771 1.858942 2.855374 2.979749 2.966134 5.400505 6.943988 4.384855 0.000000 4.382747 1.980946 4.129344 5.663159 3.119812 2.902982 2.383929 2.455904 2.953495 4.973786 0.000000 3.442478 6.169627 2.823042 1.485320 4.079587 5.498848 8.096003 9.172961 4.878487 3.563700 6.786300 0.000000 4.846622 7.552141 4.087570 2.409262 5.072971 6.941943 9.263443 10.395243 6.140123 4.840461 7.964083 1.526938 0.000000 5.688540 2.847402 5.316378 6.917959 4.314838 3.546238 1.392770 1.255977 4.336627 5.792229 1.502230 8.080767 9.281258 0.000000 7.501493 4.783077 6.653461 8.234957 5.738299 4.781949 1.483417 2.740860 6.478185 6.543560 3.754839 9.468311 10.642326 2.432547 0.000000 2.462066 2.560545 2.913321 3.987153 2.417705 3.346294 4.862626 4.959060 1.101046 4.484830 2.656933 4.828106 5.929574 4.153149 6.313668 0.000000 2.437791 2.579560 4.111665 5.164980 4.101795 3.709048 5.803611 5.335372 1.099221 5.405186 3.563984 5.589350 6.797375 4.855784 7.123584 1.846162 0.000000 4.434901 5.176113 2.434806 3.043720 3.228172 3.803133 5.586228 7.387559 5.244000 1.102308 5.467122 3.899550 4.924635 6.180834 6.648956 5.166053 6.305569 0.000000 3.503901 4.938068 2.456857 3.033949 3.863490 3.546876 6.384835 7.803422 4.800138 1.101309 5.843313 3.256296 4.568162 6.704130 7.498541 5.061182 5.719727 1.809190 0.000000 3.610054 3.723533 2.415626 3.790547 3.205757 2.154731 4.655323 6.176479 4.243517 1.099347 4.454206 4.526667 5.873342 5.080209 5.709600 4.462623 5.236129 1.823367 1.808049 0.000000 4.155305 2.483351 3.357961 4.814949 2.146753 2.869457 2.517302 3.360129 3.023694 4.267080 1.101805 6.055926 7.157005 2.211318 3.995093 2.491869 3.869148 4.624577 5.218171 3.907972 0.000000 4.621652 2.489995 4.676785 6.050607 3.605697 3.757931 3.275811 2.671925 2.930688 5.791163 1.100843 7.121776 8.222808 2.146248 4.532684 2.510227 3.269962 6.317990 6.606862 5.374415 1.844652 0.000000 2.839158 5.843145 3.038142 2.123410 4.261603 5.398166 8.194369 9.000236 4.335288 4.026542 6.630461 1.108072 2.190111 7.996501 9.601706 4.414779 4.879454 4.590709 3.696215 4.830482 6.041362 6.846849 0.000000 3.713327 6.355759 3.096994 2.136816 4.557929 5.442493 8.255975 9.447059 5.326413 3.223652 7.155631 1.109931 2.186841 8.346406 9.552077 5.432835 6.066532 3.569893 2.620250 4.196606 6.449472 7.618528 1.805661 0.000000 5.363316 8.269298 4.959026 3.385107 6.062228 7.656373 10.207683 11.268987 6.798625 5.583358 8.849145 2.169871 1.105760 10.184408 11.585023 6.705645 7.353426 5.739527 5.128349 6.599235 8.100377 9.085380 2.536657 2.532700 0.000000 5.548659 8.020618 4.354523 2.661311 5.260855 7.259804 9.354117 10.697117 6.792524 4.842080 8.297549 2.176690 1.102933 9.527565 10.675037 6.512059 7.553535 4.682049 4.623541 5.928043 7.400365 8.647134 3.105932 2.530554 1.794196 0.000000 5.009358 7.623751 4.311997 2.648593 5.008179 7.226018 9.300292 10.308196 6.052759 5.403818 7.853082 2.172023 1.102701 9.225302 10.719175 5.697644 6.645646 5.492429 5.300461 6.387405 7.050617 7.981734 2.529320 3.100941 1.794590 1.789232 0.000000 8.205452 5.425520 7.380155 8.909035 6.298505 5.660711 2.132489 2.726077 7.013447 7.449837 4.124842 10.194118 11.309974 2.730330 1.102974 6.747529 7.584487 7.528850 8.438021 6.674183 4.432335 4.693194 10.304170 10.365055 12.282302 11.351732 11.296934 0.000000 7.613879 4.729157 7.040273 8.704609 6.298933 4.754341 2.131183 2.723365 6.613870 6.820432 4.089714 9.837120 11.102537 2.719776 1.102909 6.625030 7.167596 7.049082 7.681995 5.877483 4.521713 4.854970 9.898739 9.850195 11.989754 11.192780 11.235101 1.798317 0.000000 7.859475 5.403270 6.733339 8.238022 5.884023 5.085917 2.057119 3.805103 7.033949 6.399932 4.439285 9.492544 10.617612 3.309647 1.098447 6.838960 7.786276 6.344712 7.364920 5.600215 4.440459 5.313336 9.746775 9.505751 11.573921 10.540494 10.756570 1.817582 1.817138 0.000000 C7H15O5PS2 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 0 259.17566099999993 AuxInfo=1/0/N:15,11,9,14,8,6,7,1,2;13,10,12,5,4,3/CRV:4.3,5.1,6.1,8.1,9.3;4.1/rA:30S1S3POO1O1OO1CCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;;;s1s2;s3;s2;s4;s12;s7s8s11;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8639899 0.1985653 0.1814578 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= 8778 NPrTT= 41973 LenC2= 7434 LenP2D= 21972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.29D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1787.38258024927 -1785.90950281058 1.473077438691 -1787.06126354105 -1.151760730475 -1785.36819638244 1.693067158611 -1788.06389163166 -2.695695249221 -1788.01966062609 0.044231005571 -1788.01526045269 0.004400173397 -1788.12299210688 -0.107731654187 -1788.12443938393 -0.001447277054 -1788.12473487333 -0.000295489395 -1788.12476400278 -0.000029129452 -1788.12476749473 -0.000003491945 -1788.12447616553 0.000291329192 -1788.12447501607 0.000001149460 -1788.12447657631 -0.000001560233 -1788.12447690645 -0.000000330139 -1788.12447713687 -0.000000230425 -1788.12447715146 -0.000000014588 -1788.12447715254 -0.000000001080 -1788.12447715272 -0.000000000181 -1788.12447715282 -0.000000000102 -1788.12447715285 -0.000000000025 -1788.12447715 22 1.781926492482e+03 -7.165476386174e+03 2.126932110373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 3.62D+02 9.33D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 2.42D+02 3.81D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 1.46D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 4.98D-04 2.04D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 6.67D-08 2.31D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 6.09D-12 3.76D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 9.66D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.335 0.704 155.952 11.110 -8.325 124.850 363.753 4.799 346.009 55.985 -10.213 290.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.800S Fri Sep 1 20:22:08 2017 -88.19317 -88.11068 -76.48356 -18.81130 -18.79244 -18.76404 -18.75480 -18.74463 -10.03502 -9.96760 -9.96469 -9.95034 -9.93883 -9.92236 -9.89952 -7.78922 -7.71089 -6.45528 -5.81005 -5.80758 -5.80232 -5.73328 -5.73011 -5.72057 -4.67243 -4.67177 -4.66951 -1.01154 -0.94852 -0.93313 -0.89475 -0.88673 -0.74296 -0.72047 -0.70440 -0.68232 -0.65999 -0.61785 -0.57856 -0.56857 -0.52058 -0.51166 -0.46276 -0.44861 -0.43790 -0.43453 -0.42568 -0.42306 -0.41080 -0.40180 -0.39750 -0.38648 -0.37983 -0.37289 -0.36821 -0.36267 -0.35581 -0.34896 -0.33874 -0.32968 -0.32403 -0.31639 -0.30640 -0.28952 -0.26011 -0.25449 -0.24688 -0.24348 -0.23520 -0.22963 -0.21946 -0.19783 -0.09664 -0.08250 -0.05536 -0.03716 -0.01667 -0.00412 0.01138 0.02784 0.04485 0.06008 0.08074 0.08167 0.09796 0.10315 0.11820 0.12924 0.13410 0.14318 0.14975 0.15809 0.16062 0.16707 0.17274 0.17453 0.17997 0.18144 0.18455 0.19302 0.20923 0.22848 0.24048 0.24761 0.24946 0.26045 0.26387 0.26686 0.27589 0.27763 0.28098 0.29276 0.30073 0.31360 0.31814 0.31971 0.33899 0.34845 0.35685 0.40291 0.40709 0.43251 0.44468 0.44988 0.48696 0.49737 0.50472 0.53035 0.54322 0.55755 0.57549 0.61940 0.63032 0.65711 0.68096 0.68987 0.69155 0.71822 0.73018 0.73391 0.75749 0.76872 0.79287 0.81438 0.82266 0.83169 0.84406 0.85814 0.86133 0.88685 0.89842 0.91452 0.93018 0.94462 0.95560 0.98776 0.99457 1.02039 1.04243 1.04488 1.05785 1.07138 1.07527 1.08317 1.10249 1.12126 1.12936 1.15995 1.20105 1.23741 1.26573 1.31608 1.43333 1.49415 1.58551 1.64935 1.67596 4.66419 4.69644 4.77952 5.07610 5.09875 5.12160 5.14702 5.16844 5.20907 6.25010 7.27679 7.40897 22.38060 22.46861 22.49965 22.51018 22.55148 22.61187 22.62290 41.40856 41.45071 41.48377 41.49243 41.52438 166.61123 191.49496 191.64262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S P O O O O O C C C C C C C H H H H H H H H H H H H H H H 0.044239 0.696348 1.033806 -0.493218 -0.624268 -0.630302 -0.239486 -0.239156 -0.850588 -0.878214 -0.762857 -0.225386 -0.648049 0.313939 -0.497829 0.348957 0.306763 0.276078 0.245145 0.348073 0.380837 0.262723 0.228831 0.200332 0.207629 0.232398 0.239361 0.242081 0.245100 0.236712 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 S S P O O O O O C C C C C C C 0.044239 0.696348 1.033806 -0.493218 -0.624268 -0.630302 -0.239486 -0.239156 -0.194868 -0.008918 -0.119296 0.203777 0.031339 0.313939 0.226064 0.00000 1.16880469e+00 -4.99915745e-02 3.68957831e-01 2.25335225e+02 7.03721656e-01 1.55951865e+02 1.11102718e+01 -8.32508823e+00 1.24850461e+02 -13.9497 -10.1556 -0.0026 -0.0016 -0.0015 1.6003 19.5153 29.3004 34.6174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9785 28.8291 33.9030 37.1683 44.4710 59.1848 83.4430 95.1414 98.4565 114.6729 141.8870 153.7864 170.0770 182.1770 192.9614 209.8154 223.4091 245.4096 248.3536 254.8621 272.6110 285.4644 322.7355 357.7330 376.5381 389.8559 400.2261 419.7236 484.7632 618.8405 629.3875 693.6142 711.1475 725.8515 786.4469 797.6619 815.8693 821.8447 884.5514 918.0644 936.5982 961.1160 978.7882 1018.9830 1040.3178 1088.2007 1099.1261 1105.1379 1112.6632 1127.9782 1150.7919 1165.7320 1216.2651 1241.4181 1257.0997 1320.9031 1352.3737 1358.9106 1394.2904 1412.7498 1414.7599 1424.1455 1447.0339 1453.0922 1456.8249 1461.4365 1475.8694 1486.5976 1620.4267 2958.2581 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