Gaussian 09 GINC-KIMIK2023 CBGUSER 000249656 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.1570999999999 0 1 AuxInfo=1/0/N:17,15,12,11,14,16,9,13,10,8,5,6,7,4,2,3,1/E:(12,13)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:27SOOOO1O1O1O1C3C3CC3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s1;s1;;s2;s3;s4s9;s9;s5s10s12;s2s10;s1;s4s8;s16;s11;s11;s12;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28456.inp" -scrdir="/scratch/" chk=000249656.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249656 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 4 5 8 9 9 10 10 11 11 12 12 14 15 15 15 16 17 17 17 3 6 7 15 9 14 10 11 16 13 16 11 12 13 14 18 19 13 20 21 22 23 24 17 25 26 27 1.7238 1.44 1.4284 1.7265 1.3872 1.385 1.363 1.4445 1.3964 1.2078 1.2035 1.5042 1.3446 1.5033 1.3536 1.1102 1.1131 1.4699 1.0933 1.0942 1.1035 1.1091 1.1027 1.484 1.1039 1.1031 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 9 1 11 2 2 11 3 3 13 4 4 4 9 9 18 9 9 13 5 5 10 2 2 10 1 1 1 22 22 23 4 4 8 16 16 16 25 25 26 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 7 15 7 15 15 14 10 16 11 12 12 13 14 14 9 18 19 18 19 19 13 20 20 10 12 12 10 21 21 22 23 24 23 24 24 8 17 17 25 26 27 26 27 27 104.3542 108.0928 96.085 120.0466 112.5364 112.4101 117.5689 119.5567 117.6128 108.0146 123.542 128.4408 113.8541 123.5325 122.432 108.8185 103.2153 110.7207 111.6475 111.7986 110.3103 122.6423 121.2138 116.1432 124.0557 124.6122 111.3316 122.4515 108.216 129.3156 113.6812 112.7046 113.7963 104.6322 106.1705 105.012 121.0783 107.9526 130.9633 110.6053 112.7552 110.9537 107.3311 107.0234 107.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 3 3 3 6 6 6 7 7 7 14 14 9 9 1 1 16 16 16 11 11 2 2 2 12 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 20 20 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 3 3 3 15 15 15 15 15 15 15 15 15 9 9 14 14 10 10 11 11 11 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 17 10 10 10 22 23 24 22 23 24 22 23 24 11 12 10 21 13 14 9 18 19 8 17 4 18 19 4 18 19 13 20 13 20 5 12 5 12 2 21 2 21 5 10 5 10 25 26 27 25 26 27 -56.5092 72.3443 -171.6689 -124.4042 -5.5546 113.8763 127.2851 -113.8652 5.5657 -11.9595 106.8901 -133.679 -178.9577 0.5014 -1.8942 179.4716 -140.6117 44.184 95.3247 -145.9666 -27.93 3.9032 -176.8786 -160.075 86.6526 -37.4678 20.5005 -92.7719 143.1077 0.7342 -179.5755 -179.9224 -0.2322 3.7515 -176.014 179.0154 -0.7501 176.8495 -4.8275 2.047 -179.6299 179.635 -0.601 -0.07 179.694 113.8682 -6.3183 -127.5185 -67.0186 172.7949 51.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6814 LenP2D= 21910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.16D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00090 0.00112 0.00206 0.00274 0.01058 0.01275 0.01668 0.01852 0.01910 0.02150 0.02287 0.02391 0.02530 0.03068 0.04333 0.04530 0.06017 0.06586 0.06851 0.07120 0.07531 0.07624 0.07718 0.09127 0.10761 0.11488 0.13383 0.13898 0.15158 0.15695 0.15887 0.16017 0.16121 0.16210 0.16560 0.16701 0.18956 0.20228 0.22877 0.23222 0.23762 0.24193 0.24490 0.25009 0.25303 0.25488 0.25740 0.28075 0.30484 0.32399 0.32550 0.32674 0.32802 0.33050 0.33306 0.33331 0.33428 0.33484 0.33592 0.34367 0.34452 0.34630 0.35814 0.40043 0.46457 0.47425 0.48483 0.50259 0.51929 0.52482 0.55386 0.90944 0.96701 1.02005 RFO step: Lambda=-6.58549409D-08. 1 2 3 0.00209149 0.00000569 0.00000000 0.00000437 0.00000012 0.00000012 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 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 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 3.91163 3.08060 3.06475 3.58843 2.66859 2.61476 2.57456 2.78655 2.67030 2.39505 2.35800 2.84402 2.58122 2.83581 2.62827 2.09133 2.09131 2.79188 2.06331 2.06240 2.07631 2.07450 2.07297 2.85182 2.08784 2.08283 2.07742 1.80815 2.05662 1.59698 2.08772 1.93699 1.91555 2.06987 2.00581 2.00847 1.91032 2.12663 2.24624 2.10359 2.07945 2.10014 1.87141 1.92242 1.92139 1.93897 1.93769 1.87255 2.14024 2.07518 2.06749 2.15319 2.15007 1.97992 2.14862 1.96859 2.16592 1.85686 1.83880 1.84602 1.97076 1.97716 1.96059 2.13115 1.92387 2.22808 1.91434 1.93253 1.91305 1.87534 1.90279 1.92524 -0.95343 1.39660 -2.90847 3.08557 -1.10128 0.97820 1.24972 -2.93712 -0.85764 -1.09662 0.99972 3.07920 3.13945 -0.00048 0.01510 -3.11616 -1.81855 1.32514 -3.10148 -0.98955 1.07194 0.01498 -3.11371 -3.13428 1.04747 -1.03485 0.00550 -2.09594 2.10493 0.01277 3.12858 -3.12681 -0.01100 0.05164 -3.09162 -3.09208 0.04785 3.09890 -0.05419 -0.04060 3.08949 3.10490 -0.03503 -0.01102 3.13223 1.26985 -0.79689 -2.92480 -1.85795 2.35850 0.23059 -0.00008 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00115 0.00013 -0.00004 -0.00015 0.00003 0.00001 0.00016 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00005 -0.00005 0.00001 0.00010 -0.00007 -0.00002 0.00008 -0.00010 -0.00006 0.00000 0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00009 0.00003 -0.00007 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00005 0.00002 -0.00004 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00007 0.00004 0.00002 0.00004 0.00007 -0.00006 0.00065 0.00063 0.00068 0.00060 0.00057 0.00062 0.00056 0.00053 0.00058 -0.00052 -0.00025 0.00024 0.00022 0.00038 0.00023 -0.00459 -0.00464 -0.00463 0.00031 0.00045 -0.00154 -0.00160 -0.00150 -0.00184 -0.00190 -0.00180 0.00008 0.00016 0.00041 0.00049 -0.00023 -0.00025 -0.00008 -0.00010 0.00009 0.00010 -0.00007 -0.00005 0.00007 0.00009 -0.00001 0.00001 -0.00324 -0.00317 -0.00318 -0.00309 -0.00302 -0.00304 0.00007 -0.00009 0.00004 0.00033 0.00004 -0.00003 -0.00006 0.00006 -0.00006 0.00000 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00006 -0.00003 -0.00004 -0.00024 0.00041 -0.00011 -0.00004 0.00009 -0.00012 0.00003 -0.00005 -0.00025 0.00000 -0.00003 0.00004 0.00004 -0.00001 -0.00002 -0.00007 0.00004 0.00005 0.00001 0.00007 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00012 -0.00002 0.00005 0.00006 0.00005 -0.00009 0.00003 0.00006 -0.00013 0.00014 0.00001 -0.00016 -0.00007 0.00021 0.00025 0.00032 0.00022 -0.00046 -0.00049 -0.00049 -0.00017 -0.00020 -0.00021 -0.00009 -0.00012 -0.00012 0.00006 0.00003 0.00004 -0.00007 -0.00007 -0.00009 0.00148 0.00147 0.00140 0.00023 0.00058 -0.00082 -0.00084 -0.00076 -0.00079 -0.00080 -0.00073 -0.00002 0.00003 -0.00005 -0.00001 0.00006 0.00011 0.00008 0.00013 -0.00010 0.00003 -0.00013 0.00000 -0.00001 -0.00006 -0.00005 -0.00011 0.00111 0.00130 0.00094 0.00148 0.00168 0.00132 -0.00108 0.00004 0.00000 0.00018 0.00008 -0.00002 0.00010 0.00005 -0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00009 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00005 -0.00018 0.00036 -0.00016 -0.00003 0.00019 -0.00019 0.00001 0.00003 -0.00035 -0.00007 -0.00003 0.00010 0.00003 -0.00007 0.00004 -0.00008 0.00013 0.00008 -0.00007 0.00010 -0.00016 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00012 0.00005 0.00003 0.00001 0.00007 -0.00014 0.00006 0.00007 -0.00011 0.00015 -0.00001 -0.00024 -0.00003 0.00023 0.00029 0.00039 0.00016 0.00020 0.00014 0.00019 0.00043 0.00037 0.00042 0.00047 0.00041 0.00046 -0.00046 -0.00022 0.00028 0.00015 0.00031 0.00014 -0.00311 -0.00316 -0.00323 0.00055 0.00104 -0.00236 -0.00243 -0.00226 -0.00263 -0.00270 -0.00253 0.00006 0.00018 0.00036 0.00048 -0.00018 -0.00014 0.00000 0.00003 -0.00002 0.00013 -0.00019 -0.00005 0.00006 0.00003 -0.00006 -0.00009 -0.00214 -0.00186 -0.00224 -0.00161 -0.00134 -0.00172 3.91055 3.08064 3.06475 3.58861 2.66867 2.61475 2.57466 2.78660 2.67024 2.39507 2.35803 2.84405 2.58121 2.83572 2.62822 2.09131 2.09133 2.79188 2.06331 2.06239 2.07631 2.07449 2.07296 2.85177 2.08790 2.08282 2.07737 1.80797 2.05698 1.59682 2.08769 1.93718 1.91536 2.06987 2.00584 2.00812 1.91025 2.12660 2.24634 2.10361 2.07939 2.10019 1.87133 1.92256 1.92147 1.93891 1.93779 1.87239 2.14023 2.07518 2.06749 2.15318 2.15007 1.97993 2.14860 1.96862 2.16592 1.85681 1.83868 1.84607 1.97079 1.97717 1.96067 2.13102 1.92394 2.22814 1.91423 1.93267 1.91305 1.87510 1.90276 1.92546 -0.95314 1.39699 -2.90831 3.08576 -1.10114 0.97839 1.25015 -2.93675 -0.85722 -1.09615 1.00013 3.07966 3.13899 -0.00069 0.01539 -3.11601 -1.81823 1.32528 -3.10459 -0.99271 1.06871 0.01553 -3.11268 -3.13664 1.04503 -1.03711 0.00287 -2.09864 2.10240 0.01283 3.12876 -3.12645 -0.01052 0.05146 -3.09176 -3.09207 0.04789 3.09889 -0.05406 -0.04079 3.08945 3.10496 -0.03501 -0.01108 3.13214 1.26771 -0.79875 -2.92704 -1.85956 2.35716 0.22888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.008924 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558404e-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 1 1 1 1 2 2 3 4 4 5 8 9 9 10 10 11 11 12 12 14 15 15 15 16 17 17 17 3 6 7 15 9 14 10 11 16 13 16 11 12 13 14 18 19 13 20 21 22 23 24 17 25 26 27 2.0699 1.6302 1.6218 1.8989 1.4122 1.3837 1.3624 1.4746 1.4131 1.2674 1.2478 1.505 1.3659 1.5006 1.3908 1.1067 1.1067 1.4774 1.0919 1.0914 1.0987 1.0978 1.097 1.5091 1.1048 1.1022 1.0993 -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 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 3 3 3 6 6 7 9 1 11 2 2 11 3 3 13 4 4 4 9 9 18 9 9 13 5 5 10 2 2 10 1 1 1 22 22 23 4 4 8 16 16 16 25 25 26 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 7 15 7 15 15 14 10 16 11 12 12 13 14 14 9 18 19 18 19 19 13 20 20 10 12 12 10 21 21 22 23 24 23 24 24 8 17 17 25 26 27 26 27 27 103.5992 117.8359 91.5001 119.6177 110.9815 109.7529 118.5946 114.9245 115.0766 109.453 121.8468 128.7001 120.5266 119.1439 120.3294 107.224 110.1468 110.0875 111.0949 111.0213 107.2893 122.6265 118.8989 118.4586 123.3686 123.1902 113.4411 123.1069 112.7921 124.0982 106.3905 105.3557 105.769 112.9165 113.283 112.3338 122.1061 110.2298 127.6593 109.6836 110.7257 109.6098 107.449 109.0219 110.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 6 7 15 3 3 3 6 6 6 7 7 7 14 14 9 9 1 1 16 16 16 11 11 2 2 2 12 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 20 20 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 3 3 3 15 15 15 15 15 15 15 15 15 9 9 14 14 10 10 11 11 11 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 17 17 17 17 17 10 10 10 22 23 24 22 23 24 22 23 24 11 12 10 21 13 14 9 18 19 8 17 4 18 19 4 18 19 13 20 13 20 5 12 5 12 2 21 2 21 5 10 5 10 25 26 27 25 26 -54.6276 80.0195 -166.643 176.79 -63.0986 56.0468 71.6039 -168.2846 -49.1393 -62.8317 57.2797 176.4251 179.8772 -0.0272 0.8653 -178.5426 -104.1951 75.925 -177.7017 -56.6971 61.4175 0.8585 -178.4027 -179.5808 60.0154 -59.2924 0.3152 -120.0886 120.6036 0.7318 179.2545 -179.1528 -0.6301 2.9586 -177.1366 -177.1629 2.7419 177.5542 -3.1049 -2.326 177.0149 177.8976 -2.0074 -0.6313 179.4638 72.757 -45.6583 -167.5784 -106.4525 135.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.1570999999999 AuxInfo=1/0/N:17,15,12,11,14,16,9,13,10,8,5,6,7,4,2,3,1/E:(12,13)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1,13.1/rA:27SOOOO1O1O1O1C3C3CC3C3C3CC3CHHHHHHHHHH/rB:;s1;;;s1;s1;;s2;s3;s4s9;s9;s5s10s12;s2s10;s1;s4s8;s16;s11;s11;s12;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.483837 0.000000 1.723752 3.664651 0.000000 7.515137 3.571774 6.373573 0.000000 4.264964 4.112841 2.742842 5.102327 0.000000 1.440004 4.127195 2.505132 7.525917 5.132068 0.000000 1.428398 4.891820 2.557529 7.544486 4.410754 2.484699 0.000000 7.634588 4.101849 6.927943 2.265656 6.066934 7.598061 7.327054 0.000000 5.248142 1.387214 4.115190 2.398157 3.580756 5.198499 5.504029 3.431329 0.000000 2.673363 2.400575 1.362968 5.038607 2.398331 3.017606 3.215046 5.657390 2.755083 0.000000 6.647584 2.340440 5.601060 1.444534 4.934989 6.447125 6.852292 2.699813 1.504212 4.240110 0.000000 5.057032 2.406952 3.679344 2.855747 2.374038 5.360433 5.242821 4.052902 1.344560 2.455198 2.566184 0.000000 3.909515 2.905095 2.403064 4.311492 1.207763 4.487798 4.159162 5.234287 2.469915 1.503274 3.908627 1.469891 0.000000 3.140495 1.385044 2.393411 4.737879 3.610417 2.852493 3.731711 5.193438 2.370901 1.353649 3.644570 2.773256 2.504960 0.000000 1.726550 5.939808 2.565787 8.898317 4.929481 2.638254 2.627107 9.224414 6.613167 3.877227 8.066994 6.235456 4.905951 4.560787 0.000000 7.905397 4.257296 6.956226 1.396354 5.687708 7.973056 7.689806 1.203497 3.244350 5.659055 2.430287 3.637845 4.962206 5.366360 9.387842 0.000000 8.951820 5.568561 7.900445 2.330096 6.193707 9.179265 8.655631 2.447899 4.400096 6.665996 3.688762 4.441921 5.713209 6.585810 10.342861 1.483966 0.000000 7.215406 2.852123 6.072642 2.013052 5.435168 6.921576 7.595929 3.638435 2.174207 4.751587 1.110165 3.136814 4.440505 4.121245 8.528831 3.227519 4.302075 0.000000 6.804308 2.480043 6.007965 2.112718 5.691202 6.452082 6.929226 2.334598 2.178365 4.670046 1.113134 3.391164 4.599287 3.838704 8.342202 2.552778 3.987418 1.824667 0.000000 6.002121 3.397494 4.566458 2.597518 2.637674 6.410839 6.092857 4.066795 2.127606 3.451785 2.856684 1.093286 2.184492 3.866500 7.089253 3.369480 3.830384 3.348690 3.801450 0.000000 3.020900 2.015751 2.816015 5.569895 4.594272 2.244944 3.753424 5.819721 3.280474 2.215110 4.349552 3.851522 3.551804 1.094244 4.450492 6.144767 7.450894 4.755188 4.329053 4.943273 0.000000 2.393549 6.790550 3.383895 9.610457 5.454765 3.438917 2.742534 9.796348 7.403740 4.680327 8.866197 6.946762 5.577395 5.432833 1.103477 9.991321 10.882677 9.405015 9.119588 7.740471 5.350703 0.000000 2.385230 6.025501 2.440711 8.764065 4.424651 3.352972 3.295658 9.334762 6.525751 3.793693 8.009634 5.983697 4.585675 4.688181 1.109102 9.355566 10.217400 8.397567 8.427193 6.744616 4.773563 1.751027 0.000000 2.394432 6.385006 3.301240 9.551487 5.816181 2.744553 3.461052 9.913081 7.198220 4.536157 8.603911 6.952498 5.693694 5.006250 1.102705 10.107732 11.137250 8.978674 8.835141 7.858017 4.694983 1.763908 1.754890 0.000000 8.756356 5.867621 7.749787 3.040748 5.902205 9.138447 8.321166 2.871163 4.704795 6.615150 4.312805 4.501663 5.581885 6.710505 10.102352 2.138635 1.103897 5.052693 4.632934 3.844725 7.614978 10.544573 9.974296 10.969571 0.000000 9.257429 5.806608 8.042191 2.365081 6.129758 9.510710 9.084151 3.314018 4.520408 6.816061 3.809083 4.428722 5.733615 6.816982 10.546317 2.164523 1.103053 4.187352 4.347591 3.642432 7.740901 11.131427 10.311275 11.327387 1.777857 0.000000 9.886953 6.393858 8.909762 3.133669 7.283262 10.052428 9.545183 2.799511 5.313451 7.659083 4.420117 5.488059 6.775213 7.481089 11.329807 2.141860 1.102422 4.968548 4.526202 4.919105 8.280739 11.860132 11.249288 12.111745 1.773832 1.783435 0.000000 1.0301530 0.1813537 0.1743903 -18.78461 -18.77579 -18.74641 -10.04250 -10.00232 -9.99297 -9.98845 -9.98669 -9.98053 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.36684 -18.85812 -18.82307 -18.81464 -18.78761 -18.78461 -18.77579 -18.74641 -10.04250 -10.00232 -9.99297 -9.98845 -9.98669 -9.98053 -9.96056 -9.92357 -9.91562 -7.96941 -5.98896 -5.98656 -5.98473 -1.14288 -1.05294 -1.04343 -1.01296 -1.00581 -0.97306 -0.96392 -0.78966 -0.76844 -0.74378 -0.71510 -0.66676 -0.64571 -0.59741 -0.58208 -0.55161 -0.52706 -0.50033 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10.014848 2.476984 4.784483 7.373871 3.758035 4.945970 6.367994 7.188433 11.416223 1.509120 0.000000 7.358110 2.664373 6.066909 2.126800 5.655484 6.948289 8.111839 2.642052 2.165334 4.757292 1.106687 3.302878 4.553109 3.982683 8.700456 2.698629 4.102169 0.000000 6.923334 2.657625 6.081498 2.126045 5.639009 6.370127 7.459271 2.715648 2.164402 4.759464 1.106674 3.304590 4.546430 3.975912 8.520481 2.732305 4.104656 1.782543 0.000000 5.969542 3.407136 4.673809 2.471329 2.693403 6.325530 6.137852 4.797607 2.121170 3.491758 2.843009 1.091856 2.216353 3.887059 7.390535 3.808348 4.223542 3.608702 3.607541 0.000000 3.464822 2.067763 2.682057 5.696218 4.618799 2.804653 4.806902 7.035730 3.347534 2.197135 4.446769 3.881106 3.528809 1.091376 4.480058 6.877006 8.093699 4.606542 4.588124 4.970981 0.000000 2.447569 6.927985 3.856179 10.006861 6.185624 3.195972 3.094031 11.812470 7.719054 5.058322 9.120242 7.407808 6.127335 5.591983 1.098735 11.362391 12.261555 9.563706 9.252469 8.283015 5.240046 0.000000 2.432084 6.483322 2.907719 9.268338 4.930933 3.779440 3.032945 11.246438 7.056664 4.246805 8.540821 6.511246 5.096634 5.130887 1.097776 10.667684 11.445599 8.967328 8.878656 7.296717 5.058080 1.830756 0.000000 2.437498 5.843719 2.832679 9.100735 5.572256 3.010197 3.767822 10.831385 6.736907 4.057559 8.129344 6.539907 5.315586 4.468377 1.096968 10.441540 11.420453 8.403729 8.383404 7.494099 4.035648 1.833954 1.823093 0.000000 9.767600 6.298088 8.781335 2.763834 6.864207 9.737499 9.756579 3.103034 5.018473 7.490058 4.117638 5.062757 6.424744 7.381868 11.410121 2.149725 1.104840 4.692898 4.290950 4.284695 8.306236 12.197719 11.439600 11.512117 0.000000 9.740286 6.111705 8.425708 2.571304 6.427281 9.852010 9.883212 3.250494 4.776887 7.160717 4.000804 4.697826 6.037505 7.140225 11.198920 2.160912 1.102185 4.311811 4.589578 3.854135 8.107008 12.092745 11.130122 11.210860 1.779262 0.000000 10.902548 6.915586 9.711413 3.333675 7.966267 10.787874 11.090038 2.651096 5.726199 8.383593 4.565091 5.986423 7.422163 8.119962 12.449813 2.144650 1.099322 4.732513 4.832412 5.294154 8.980727 13.299161 12.496521 12.416687 1.794690 1.806757 0.000000 1.1242689 0.1497103 0.1419352 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6572 LenP2D= 20909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1271.53345733779 -1270.91389413900 0.619563198783 -1271.59394364042 -0.680049501418 -1269.32442842349 2.269515216932 -1272.06304798628 -2.738619562795 -1272.08671873482 -0.023670748538 -1272.16932542603 -0.082606691208 -1272.17363582003 -0.004310394004 -1272.17608928014 -0.002453460105 -1272.17629187065 -0.000202590511 -1272.17630294965 -0.000011079004 -1272.17630568460 -0.000002734944 -1272.17629865729 0.000007027302 -1272.17629823900 0.000000418292 -1272.17629887991 -0.000000640903 -1272.17629900993 -0.000000130025 -1272.17629905675 -0.000000046815 -1272.17629905966 -0.000000002919 -1272.17629905993 -0.000000000261 -1272.17629905997 -0.000000000043 -1272.17629905999 -0.000000000021 -1272.17629906 21 1.269661285982e+03 -5.747522104741e+03 1.829501541546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31985859e-01 -1.02498159e+00 -4.66327163e-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 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.048029633 -0.102700967 0.040151768 0.000016953 -0.000151145 0.002090449 0.000308900 -0.043105148 0.024431990 -0.006563572 -0.019436610 0.008379416 0.032791985 -0.022659733 0.076483117 -0.022809904 0.011079682 -0.192655275 -0.036857449 0.167292465 0.116375114 0.009840164 0.064060910 -0.026399653 -0.016356632 0.007315871 -0.024239282 -0.015920742 -0.010337295 0.013415955 -0.004752892 -0.006124153 -0.007435115 0.004083093 -0.007580523 0.021340762 -0.029731525 0.024005683 -0.075167100 -0.004806928 0.008076514 -0.028962436 0.075690302 -0.042838006 0.024254681 -0.008376740 -0.049072963 0.019642828 -0.014123766 -0.000609341 0.018710255 0.004505179 0.004361665 -0.002305463 0.004539854 -0.004063695 0.002634242 -0.002563307 0.000834536 -0.002490176 0.005648949 -0.002421204 0.006446974 -0.008587540 0.006902287 -0.001956225 -0.008990998 0.005616222 -0.002939981 -0.008498559 0.004608877 -0.004965387 0.000781352 0.002471272 -0.000503233 0.002512693 0.001705919 -0.003618484 0.000191498 0.002768884 -0.000719740 0.192655275 0.040472791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1272.28150377574 -1272.28152422019 -0.000020444453 -1272.28152238384 0.000001836350 -1272.28152433900 -0.000001955161 -1272.28152437197 -0.000000032966 -1272.28152439006 -0.000000018088 -1272.28152439189 -0.000000001834 -1272.28152439228 -0.000000000393 -1272.28152439232 -0.000000000039 -1272.28152439235 -0.000000000033 -1272.28152439 10 1.267458408903e+03 -5.591953440530e+03 1.753687583218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74113 1.22724 0.97878 1.00494 1.17647 0.54986 1.79793 1.79631 1.79517 0.21014 0.20995 0.20853 0.69817 0.67996 0.68567 0.54613 0.44272 0.24998 1.13232 0.85934 0.95236 0.88813 1.03211 1.22633 1.18312 0.16329 0.43985 0.33726 1.13266 0.85899 0.97397 0.92725 0.99843 0.97485 1.34683 0.24220 0.40217 0.49799 1.13242 0.85928 0.95324 0.89270 1.01321 1.26762 1.13246 0.19777 0.46956 0.34949 1.13257 0.85911 0.98076 0.86317 1.30089 0.97284 1.08129 0.41534 0.34769 0.25017 1.13290 0.85887 0.98463 1.01556 1.15434 1.15852 0.93255 0.47378 0.45381 0.34641 1.13292 0.85884 0.98873 1.01694 1.18519 1.10686 0.94648 0.47856 0.42261 0.33954 1.13255 0.85914 0.97888 0.85824 1.26592 1.00720 1.09967 0.41476 0.37358 0.24159 1.17451 0.81390 0.77745 0.35031 0.85275 0.82020 0.83065 -0.09740 0.20443 0.01165 1.17439 0.81399 0.76402 0.36598 0.79524 0.82993 0.92717 -0.02124 0.20890 -0.04102 1.17433 0.81417 0.74481 0.65144 0.81993 0.99357 0.80267 0.04631 0.20105 0.07311 1.17434 0.81398 0.75005 0.56684 0.92218 0.78371 0.92919 0.10270 0.22761 0.12194 1.17453 0.81396 0.78582 0.30164 0.90665 0.73090 0.86854 0.02908 0.17327 0.05773 1.17451 0.81388 0.78088 0.50040 0.74453 0.78457 0.99363 0.08499 0.19658 0.13888 1.17432 0.81424 0.74076 0.79879 0.80404 0.90005 0.98197 0.14208 0.16548 0.21599 1.17471 0.81402 0.81590 0.22055 0.78994 0.71406 0.91249 0.05965 0.15959 0.03141 1.17416 0.81434 0.72689 0.71837 0.93211 0.94213 0.87573 0.19825 0.21127 0.15636 0.50443 0.22890 0.50489 0.22690 0.50263 0.19987 0.50381 0.20395 0.50022 0.21317 0.49881 0.19908 0.49982 0.21205 0.50114 0.24225 0.50296 0.24309 0.50442 0.24362 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 S O O O O O O O C C C C C C C C C H H H H H H H H H H 1.000926 -0.214105 -0.355333 -0.267756 -0.203823 -0.511368 -0.476671 -0.231534 0.261558 0.182644 -0.321385 -0.392536 0.157882 -0.212848 -0.737708 0.307686 -0.749597 0.266666 0.268202 0.297495 0.292245 0.286613 0.302102 0.288129 0.256607 0.253950 0.251960 0.00000 -8.88598931e-02 -8.06926729e-01 -9.18553082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2259 -2.0510 -2.3347 3.1159 -78.5772 -113.5688 -114.6190 -7.7761 -23.7551 4.4383 23.6778 -11.3138 -12.3640 -7.7761 -23.7551 4.4383 102.6958 -109.9202 3.2478 -68.7036 -78.4505 49.6322 -59.4396 -40.0102 7.2832 -5.7522 -6708.5328 -543.8994 -870.6356 -251.7386 -522.6202 -283.7368 66.1193 113.2546 92.9557 -1522.9059 -1538.4098 -246.8201 52.8341 49.4563 -110.3755 0 -1272.2815244 5.58E-9 2.102E-5 17.6038742,-8.4115386,-9.1923356,-5.7813361,-17.6613589,3.2997724 C01 [X(C9H10O7S1)] -0.0888599 -0.8069267 -0.9185531 @ -0.000082159 -0.000045060 0.000020575 0.000009474 -0.000004452 -0.000012556 0.000049812 0.000054251 -0.000031138 -0.000003165 -0.000010418 0.000034373 0.000007197 -0.000007473 0.000018721 -0.000009042 -0.000012972 0.000009201 0.000019597 0.000009155 -0.000007114 0.000016912 0.000021744 -0.000016737 -0.000013371 -0.000014411 0.000034098 -0.000020750 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CBGUSER 000249656 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.1570999999999 0 1 AuxInfo=1/0/N:17,12,11,14,16,9,13,10,8,5,3,4,2;15,6,7,1/E:;(2,3)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:27S3OO1OO1O1O1O1C3C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;;s1;s1;;s2;s3;s4s9;s9;s5s10s12;s2s10;s1;s4s8;s16;s11;s11;s12;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30205.inp" -scrdir="/scratch/" chk=000249656-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 000249656 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000048 0.095221 0.032668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.015830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.5259351267 198 460 198 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 252.1570999999999 AuxInfo=1/0/N:17,12,11,14,16,9,13,10,8,5,3,4,2;15,6,7,1/E:;(2,3)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:27S3OO1OO1O1O1O1C3C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;;s1;s1;;s2;s3;s4s9;s9;s5s10s12;s2s10;s1;s4s8;s16;s11;s11;s12;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758656 0.000000 2.069945 3.662186 0.000000 7.630799 3.650321 6.441385 0.000000 4.174476 4.175093 2.892626 5.089411 0.000000 1.630185 4.311752 2.920446 7.506832 5.146619 0.000000 1.621796 5.678752 3.170167 7.976936 4.201449 2.810861 0.000000 9.471696 5.018264 8.369593 2.329811 7.372620 9.043591 9.939559 0.000000 5.408717 1.412156 4.181409 2.398678 3.652589 5.255185 6.022789 4.191913 0.000000 2.918512 2.439506 1.362397 5.093188 2.439357 3.306913 3.812924 7.010631 2.820263 0.000000 6.802342 2.382178 5.664179 1.474580 5.001152 6.459918 7.380921 2.715615 1.504992 4.308260 0.000000 5.093012 2.428062 3.757992 2.816565 2.416416 5.348729 5.469532 5.013143 1.365921 2.489689 2.588700 0.000000 3.920012 2.907983 2.486966 4.293727 1.267407 4.523966 4.300209 6.469990 2.494894 1.500645 3.934691 1.477397 0.000000 3.517147 1.383671 2.374049 4.799356 3.675611 3.225194 4.623722 6.369076 2.403975 1.390821 3.683965 2.795654 2.508823 0.000000 1.898915 6.109394 2.845409 9.157136 5.276216 2.912083 2.884046 11.004485 6.858742 4.117066 8.293424 6.508354 5.197937 4.743414 0.000000 8.981534 4.809360 7.825891 1.413062 6.472305 8.753101 9.319578 1.247802 3.705009 6.470607 2.436673 4.228821 5.705969 6.061865 10.527578 0.000000 9.861293 6.043320 8.690633 2.397697 6.892886 9.808012 10.014847 2.476985 4.784483 7.373871 3.758036 4.945970 6.367994 7.188433 11.416222 1.509120 0.000000 7.358110 2.664373 6.066909 2.126800 5.655484 6.948289 8.111839 2.642052 2.165334 4.757293 1.106687 3.302878 4.553108 3.982683 8.700455 2.698629 4.102169 0.000000 6.923334 2.657626 6.081498 2.126045 5.639009 6.370127 7.459272 2.715647 2.164403 4.759465 1.106675 3.304590 4.546429 3.975912 8.520480 2.732305 4.104657 1.782544 0.000000 5.969543 3.407136 4.673809 2.471329 2.693403 6.325531 6.137853 4.797606 2.121170 3.491758 2.843009 1.091856 2.216353 3.887059 7.390535 3.808348 4.223542 3.608701 3.607542 0.000000 3.464822 2.067763 2.682056 5.696218 4.618799 2.804653 4.806902 7.035730 3.347534 2.197135 4.446769 3.881106 3.528808 1.091376 4.480057 6.877006 8.093700 4.606542 4.588125 4.970982 0.000000 2.447568 6.927984 3.856179 10.006861 6.185623 3.195972 3.094031 11.812470 7.719053 5.058321 9.120242 7.407808 6.127335 5.591984 1.098735 11.362391 12.261555 9.563706 9.252469 8.283015 5.240045 0.000000 2.432083 6.483321 2.907719 9.268339 4.930933 3.779440 3.032945 11.246437 7.056664 4.246804 8.540821 6.511245 5.096634 5.130887 1.097777 10.667683 11.445599 8.967328 8.878656 7.296717 5.058080 1.830756 0.000000 2.437497 5.843718 2.832679 9.100735 5.572256 3.010197 3.767823 10.831384 6.736906 4.057559 8.129343 6.539907 5.315586 4.468377 1.096969 10.441540 11.420453 8.403729 8.383404 7.494099 4.035648 1.833954 1.823093 0.000000 9.767600 6.298088 8.781335 2.763834 6.864207 9.737499 9.756579 3.103035 5.018473 7.490059 4.117638 5.062757 6.424744 7.381868 11.410121 2.149726 1.104840 4.692899 4.290950 4.284695 8.306236 12.197719 11.439600 11.512117 0.000000 9.740287 6.111705 8.425709 2.571304 6.427281 9.852011 9.883213 3.250494 4.776888 7.160718 4.000805 4.697827 6.037506 7.140225 11.198920 2.160912 1.102184 4.311811 4.589579 3.854135 8.107008 12.092745 11.130123 11.210860 1.779263 0.000000 10.902548 6.915587 9.711413 3.333675 7.966267 10.787874 11.090038 2.651096 5.726199 8.383593 4.565091 5.986423 7.422163 8.119961 12.449812 2.144650 1.099322 4.732513 4.832412 5.294154 8.980727 13.299160 12.496521 12.416686 1.794690 1.806756 0.000000 C9H10O7S 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 0 252.1570999999999 AuxInfo=1/0/N:17,12,11,14,16,9,13,10,8,5,3,4,2;15,6,7,1/E:;(2,3)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.1;2.1,3.1,4.3/rA:27S3OO1OO1O1O1O1C3C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;;s1;s1;;s2;s3;s4s9;s9;s5s10s12;s2s10;s1;s4s8;s16;s11;s11;s12;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1242689 0.1497103 0.1419352 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= 8001 NPrTT= 40856 LenC2= 6572 LenP2D= 20909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.22D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1271.56509050891 -1271.71209316686 -0.147002657950 -1271.36647225783 0.345620909024 -1269.51711708691 1.849355170923 -1269.51714469712 -0.000027610214 -1269.16420362247 0.352941074650 -1269.79134317684 -0.627139554363 -1254.00237653224 15.788966644595 -1270.73255350067 -16.730176968427 -1271.63644011088 -0.903886610215 -1271.19323414701 0.443205963868 -1272.10346594623 -0.910231799220 -1272.15410218413 -0.050636237893 -1272.24443236145 -0.090330177323 -1272.27357762389 -0.029145262440 -1272.28015954188 -0.006581917985 -1272.28128254663 -0.001123004750 -1272.28141128551 -0.000128738886 -1272.28147049179 -0.000059206279 -1272.28148142668 -0.000010934885 -1272.28148201429 -0.000000587617 -1272.28148211978 -0.000000105483 -1272.28148214406 -0.000000024279 -1272.28148214765 -0.000000003593 -1272.28148214832 -0.000000000675 -1272.28148214841 -0.000000000082 -1272.28148214843 -0.000000000022 -1272.28148214840 0.000000000023 -1272.28148215 28 1.267458509873e+03 -5.591953789674e+03 1.753687862526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023013. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.05D-14 1.19D-09 XBig12= 1.21D+03 3.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.05D-14 1.19D-09 XBig12= 5.06D+02 4.51D+00. 81 vectors produced by pass 2 Test12= 1.05D-14 1.19D-09 XBig12= 3.57D+00 3.97D-01. 81 vectors produced by pass 3 Test12= 1.05D-14 1.19D-09 XBig12= 3.37D-03 6.61D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.19D-09 XBig12= 1.08D-06 1.37D-04. 14 vectors produced by pass 5 Test12= 1.05D-14 1.19D-09 XBig12= 1.01D-10 9.15D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.19D-09 XBig12= 1.80D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.973 -6.632 149.644 -14.055 3.737 100.398 511.448 -81.197 456.187 -115.542 23.988 265.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.400S Sat Feb 3 07:22:23 2018 -88.30433 -18.87623 -18.83297 -18.81403 -18.80066 -18.80040 -18.78492 -18.75295 -10.05423 -10.01932 -10.01029 -9.99939 -9.99652 -9.99358 -9.97288 -9.93840 -9.92555 -7.89671 -5.91709 -5.91500 -5.91281 -1.06062 -1.03376 -0.99896 -0.96304 -0.95741 -0.93982 -0.90753 -0.77862 -0.74713 -0.73493 -0.71553 -0.66820 -0.62639 -0.60444 -0.58089 -0.54056 -0.50485 -0.49368 -0.47956 -0.47165 -0.45711 -0.45316 -0.44758 -0.44203 -0.43618 -0.42834 -0.41679 -0.40708 -0.40418 -0.39982 -0.37987 -0.37519 -0.37128 -0.35862 -0.35078 -0.34888 -0.33556 -0.31893 -0.28514 -0.27921 -0.27520 -0.26894 -0.26399 -0.25677 -0.25137 -0.23123 -0.20747 -0.16847 -0.09901 -0.07902 -0.06817 -0.06449 -0.02476 -0.00113 0.00269 0.05013 0.06004 0.07484 0.07673 0.09065 0.09745 0.11127 0.11833 0.12826 0.13144 0.13598 0.14786 0.15311 0.16079 0.16537 0.17454 0.18768 0.21068 0.21203 0.21371 0.21781 0.22285 0.22620 0.23517 0.23716 0.24628 0.25261 0.25771 0.26586 0.29877 0.30672 0.31107 0.31679 0.32829 0.33576 0.35791 0.36977 0.37722 0.38813 0.39386 0.41534 0.42121 0.43513 0.43903 0.45693 0.48001 0.50026 0.50422 0.51377 0.53718 0.54479 0.57088 0.59486 0.60854 0.62411 0.63911 0.64659 0.66252 0.66718 0.67882 0.70494 0.71583 0.73254 0.73701 0.75832 0.77971 0.78666 0.80073 0.80732 0.81189 0.83185 0.84257 0.85327 0.86638 0.87816 0.88986 0.90952 0.91927 0.94140 0.98059 1.00023 1.02786 1.03153 1.04456 1.05981 1.06718 1.07551 1.08016 1.10473 1.13486 1.17538 1.27415 1.30849 1.32254 1.35779 1.45089 1.60844 1.66852 1.67367 1.70139 1.71430 5.03033 5.04908 5.07992 7.21128 22.29435 22.34860 22.44501 22.48528 22.51800 22.55596 22.59117 22.59378 22.67921 41.36556 41.39328 41.45849 41.47334 41.49410 41.52070 41.55284 191.42699 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 S O O O O O O O C C C C C C C C C H H H H H H H H H H 1.000940 -0.214186 -0.355287 -0.267745 -0.203865 -0.511353 -0.476663 -0.231510 0.261714 0.182433 -0.321323 -0.392597 0.157965 -0.212722 -0.737696 0.307598 -0.749561 0.266650 0.268197 0.297463 0.292224 0.286611 0.302097 0.288119 0.256604 0.253940 0.251954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O O C C C C C C C C C 1.000940 -0.214186 -0.355287 -0.267745 -0.203865 -0.511353 -0.476663 -0.231510 0.261714 0.182433 0.213525 -0.095135 0.157965 0.079502 0.139131 0.307598 0.012937 0.00000 8.93933197e-02 -7.06984563e-01 -9.97535177e-01 2.68973458e+02 -6.63218875e+00 1.49644178e+02 -1.40548912e+01 3.73723501e+00 1.00398482e+02 -7.8387 -4.8781 -0.0017 -0.0014 -0.0009 3.8008 16.9065 17.5368 22.9038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7981 17.4891 22.8484 31.0752 40.2371 54.8096 76.6538 104.9415 132.2456 138.7626 152.4668 154.5649 183.8359 206.7626 229.1014 239.8613 270.8520 309.9461 341.4294 358.0961 395.1676 426.4432 464.6158 481.6318 508.0773 548.5684 562.6100 566.4250 586.1068 616.0526 713.4273 752.6539 762.3749 820.9727 831.8849 853.2825 887.2412 894.3760 901.3552 971.2304 983.4757 997.3668 1015.3047 1026.0368 1044.6047 1112.0910 1142.7839 1188.6041 1190.8001 1195.9732 1228.7087 1279.5423 1312.5129 1331.5762 1372.5901 1387.5684 1412.1078 1418.8843 1452.4864 1454.6159 1457.9256 1495.3855 1578.2982 1647.4933 1670.8326 2996.0686 3009.2813 3040.6271 3050.1365 3099.4727 3145.3813 3189.6231 3197.4034 3199.4348 3213.7214 5.9444 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