Gaussian 09 GINC-KIMIK2072 CBGUSER 000234224 EM64L-G09RevD.01 15-Dec-2017 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 323.04137 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6826.inp" -scrdir="/scratch/" chk=000234224.chk nprocshared=4 mem=3GB #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 000234224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 11 5 6 7 14 9 12 8 13 10 9 10 15 11 16 12 17 13 18 19 20 21 22 23 24 25 2.1634 1.7136 1.4324 1.442 1.7253 1.4378 1.4512 1.4367 1.4583 1.4224 1.5541 1.5599 1.105 1.5403 1.108 1.5402 1.1141 1.5247 1.1106 1.1047 1.1012 1.1078 1.102 1.1008 1.1151 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 9 8 2 4 4 4 9 9 10 3 3 3 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 3 3 3 10 10 19 4 4 4 11 11 21 2 2 2 23 23 24 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 14 7 14 14 12 13 10 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 103.8769 104.678 102.0092 121.4394 111.1973 111.2232 110.5414 108.8341 118.2296 106.9726 111.2693 104.2958 105.0779 115.6857 113.4703 107.5191 109.8716 103.7461 104.9423 115.8667 114.696 110.2413 105.6152 110.6581 105.3614 111.6441 113.0387 111.037 112.0082 104.9277 105.4955 110.5163 112.9795 107.1147 108.4056 103.9923 111.6906 114.4629 110.6587 106.3064 107.113 103.7342 111.7436 116.1158 111.001 113.9651 112.2395 113.7724 105.4686 106.04 104.5302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 7 14 5 5 5 6 6 6 7 7 7 12 12 12 9 9 9 13 13 13 8 8 8 2 2 2 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 5 5 5 8 8 8 17 17 17 1 1 1 9 9 9 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 12 12 12 8 8 8 13 13 13 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 23 24 25 23 24 25 23 24 25 8 11 16 10 19 20 9 10 15 11 21 22 8 12 17 3 11 16 3 11 16 3 11 16 5 12 17 5 12 17 5 12 17 1 13 18 1 13 18 1 13 18 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 137.6088 9.2844 -106.7116 -95.4423 24.3649 142.8086 14.7698 134.577 -106.9794 153.4259 -86.7669 31.6768 -19.5428 94.1354 -142.7871 22.0877 -98.5784 143.6396 -24.372 89.8745 -147.4259 28.6653 -90.934 151.5966 92.856 -153.8015 -31.1417 127.338 10.3911 -117.196 8.9773 -107.9695 124.4433 -116.9866 126.0666 -1.5206 1.9095 -111.5952 125.3355 117.3321 3.8273 -119.242 -115.3418 131.1534 8.0842 129.5707 -108.8773 13.5554 -115.1051 6.447 128.8797 13.1913 134.7434 -102.8239 -131.9604 -13.404 113.3291 -15.26 103.2964 -129.9705 106.9138 -134.5298 -7.7967 100.0121 -143.4525 -14.7536 -20.9083 95.627 -135.6741 -141.7459 -25.2106 103.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5995 NPrTT= 29472 LenC2= 5673 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 2.21D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00375 0.00585 0.00843 0.01881 0.02631 0.02964 0.03096 0.03744 0.03908 0.04853 0.05027 0.05293 0.05407 0.05813 0.05935 0.06223 0.06532 0.06929 0.07063 0.07162 0.07374 0.07789 0.08454 0.08901 0.09759 0.09982 0.10487 0.10980 0.11007 0.11327 0.12381 0.12958 0.13954 0.14793 0.15916 0.16344 0.16800 0.18268 0.19147 0.19542 0.20486 0.22207 0.24891 0.25776 0.26865 0.27662 0.28377 0.28765 0.30877 0.32247 0.32327 0.32704 0.32880 0.32958 0.33170 0.33264 0.33473 0.33524 0.33562 0.33665 0.34478 0.35228 0.36953 0.38276 0.38397 0.45178 0.67408 1.01799 RFO step: Lambda=-2.37181407D-07. 1 2 3 0.00112951 0.00000153 0.00000000 0.00000149 0.00000041 0.00000041 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 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.21894 3.61180 3.04554 3.06938 3.59273 2.81974 2.79730 2.80466 2.79519 2.75527 2.93449 2.95744 2.07634 2.92084 2.07872 2.92294 2.09139 2.89961 2.07691 2.09271 2.07902 2.10021 2.07726 2.07541 2.07868 2.07724 1.87421 1.88391 1.68676 2.11000 1.93020 1.92900 1.91098 1.88826 1.98890 1.86273 1.95678 1.86525 1.81738 2.00686 1.95493 1.86858 1.90144 1.87089 1.82594 2.01159 1.98077 2.01975 1.85052 1.94139 1.81076 1.89228 1.94516 1.91341 1.94600 1.82874 1.79867 1.96355 2.01520 1.83393 1.94340 1.87064 1.91802 1.97993 1.91650 1.82967 1.92962 1.87848 1.90641 2.00595 1.91186 1.83593 1.82481 1.85334 1.96520 1.97094 1.99560 2.31312 0.01230 -1.97954 -1.14303 0.93055 3.04675 0.80150 2.87508 -1.29190 -3.09793 -1.02435 1.09185 -0.10479 1.86064 -2.27257 0.42449 -1.65115 2.53573 -0.19921 1.78009 -2.35478 0.52015 -1.53225 2.66342 1.18402 -3.10276 -0.98535 1.82046 -0.19594 -2.38363 -0.25214 -2.26854 1.82696 -2.39769 1.86909 -0.31860 0.50907 -1.50997 2.70372 2.51622 0.49718 -1.57232 -1.58780 2.67634 0.60684 2.71301 -1.49630 0.68560 -1.57681 0.49706 2.67896 0.63018 2.70405 -1.39724 -2.70340 -0.61081 1.54198 -0.56788 1.52471 -2.60568 1.46481 -2.72580 -0.57300 1.42471 -2.79031 -0.63378 -0.62633 1.44183 -2.68482 -2.77421 -0.70604 1.45049 0.00004 -0.00012 -0.00022 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00008 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 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-0.00043 -0.00018 -0.00007 0.00006 -0.00018 -0.00002 -0.00004 0.00005 0.00017 0.00014 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 0.00005 -0.00007 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00019 -0.00011 0.00038 0.00003 -0.00012 -0.00028 0.00000 -0.00021 0.00004 0.00004 0.00042 -0.00032 -0.00003 0.00017 -0.00023 0.00004 0.00031 -0.00013 -0.00015 0.00005 -0.00009 0.00017 0.00004 0.00005 0.00007 -0.00015 -0.00019 -0.00028 -0.00022 0.00002 0.00002 0.00030 0.00013 -0.00004 0.00008 -0.00006 0.00018 0.00000 -0.00016 -0.00024 0.00018 -0.00018 0.00002 0.00015 0.00006 0.00020 -0.00004 -0.00015 0.00017 0.00001 -0.00018 0.00070 0.00060 0.00077 -0.00204 -0.00178 -0.00208 -0.00168 -0.00142 -0.00172 -0.00202 -0.00176 -0.00206 -0.00059 -0.00060 -0.00060 0.00037 0.00014 0.00032 -0.00123 -0.00103 -0.00128 0.00121 0.00124 0.00117 0.00034 0.00054 0.00036 0.00106 0.00076 0.00095 0.00057 0.00028 0.00047 0.00079 0.00049 0.00068 -0.00040 -0.00058 -0.00033 -0.00017 -0.00035 -0.00010 -0.00012 -0.00029 -0.00005 0.00026 -0.00011 0.00023 0.00037 0.00000 0.00034 0.00027 -0.00010 0.00024 -0.00026 -0.00009 -0.00016 -0.00001 0.00015 0.00008 -0.00023 -0.00007 -0.00014 -0.00118 -0.00109 -0.00089 -0.00076 -0.00067 -0.00047 -0.00122 -0.00113 -0.00093 0.00019 -0.00074 -0.00019 -0.00004 -0.00004 0.00015 0.00007 0.00008 -0.00001 -0.00004 -0.00015 -0.00032 0.00010 -0.00006 0.00001 0.00000 0.00000 -0.00008 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00018 0.00020 0.00034 -0.00020 0.00006 -0.00009 -0.00004 0.00019 0.00020 -0.00013 -0.00010 0.00017 -0.00007 -0.00003 0.00013 -0.00002 -0.00022 0.00003 0.00015 -0.00003 0.00006 0.00001 0.00005 -0.00022 0.00011 0.00004 0.00003 -0.00013 0.00014 -0.00032 0.00005 0.00017 0.00008 -0.00022 -0.00006 0.00009 0.00007 0.00004 0.00008 0.00005 -0.00009 0.00014 -0.00021 0.00005 0.00007 0.00010 0.00021 -0.00026 0.00025 -0.00005 -0.00024 0.00056 0.00081 0.00071 -0.00142 -0.00100 -0.00130 -0.00146 -0.00104 -0.00133 -0.00177 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-0.00029 0.00007 0.00047 0.00021 -0.00026 0.00002 0.00003 0.00025 0.00004 -0.00008 -0.00019 0.00009 -0.00004 -0.00020 0.00020 0.00013 0.00030 0.00018 -0.00041 0.00041 -0.00003 -0.00042 0.00126 0.00140 0.00148 -0.00346 -0.00278 -0.00337 -0.00314 -0.00246 -0.00305 -0.00379 -0.00311 -0.00370 -0.00056 -0.00050 -0.00054 0.00051 0.00036 0.00043 -0.00069 -0.00070 -0.00073 0.00062 0.00091 0.00073 -0.00072 -0.00034 -0.00057 0.00059 0.00048 0.00050 0.00032 0.00021 0.00022 0.00043 0.00032 0.00033 0.00040 0.00008 0.00021 0.00039 0.00007 0.00020 0.00044 0.00012 0.00026 0.00011 -0.00012 0.00045 0.00018 -0.00006 0.00051 0.00019 -0.00004 0.00053 -0.00071 -0.00071 -0.00060 -0.00037 -0.00037 -0.00026 -0.00047 -0.00047 -0.00036 -0.00079 -0.00089 -0.00072 -0.00032 -0.00041 -0.00025 -0.00108 -0.00118 -0.00101 4.21943 3.61063 3.04518 3.06926 3.59274 2.81971 2.79735 2.80470 2.79523 2.75539 2.93449 2.95712 2.07639 2.92075 2.07872 2.92288 2.09145 2.89945 2.07689 2.09273 2.07906 2.10019 2.07728 2.07538 2.07870 2.07727 1.87422 1.88400 1.68748 2.10983 1.93014 1.92863 1.91095 1.88823 1.98914 1.86264 1.95710 1.86510 1.81728 2.00701 1.95483 1.86859 1.90153 1.87080 1.82594 2.01162 1.98075 2.01993 1.85062 1.94122 1.81095 1.89217 1.94501 1.91300 1.94593 1.82845 1.79875 1.96402 2.01540 1.83367 1.94342 1.87067 1.91826 1.97997 1.91642 1.82948 1.92971 1.87843 1.90621 2.00615 1.91199 1.83623 1.82498 1.85293 1.96562 1.97090 1.99518 2.31438 0.01370 -1.97806 -1.14649 0.92777 3.04337 0.79836 2.87262 -1.29496 -3.10171 -1.02745 1.08815 -0.10534 1.86013 -2.27311 0.42500 -1.65079 2.53616 -0.19990 1.77939 -2.35551 0.52076 -1.53134 2.66415 1.18330 -3.10310 -0.98592 1.82105 -0.19546 -2.38314 -0.25182 -2.26833 1.82718 -2.39726 1.86941 -0.31827 0.50947 -1.50989 2.70393 2.51660 0.49724 -1.57212 -1.58736 2.67646 0.60710 2.71313 -1.49642 0.68605 -1.57663 0.49700 2.67947 0.63037 2.70400 -1.39671 -2.70411 -0.61152 1.54138 -0.56825 1.52433 -2.60595 1.46434 -2.72627 -0.57336 1.42392 -2.79120 -0.63450 -0.62664 1.44142 -2.68507 -2.77529 -0.70722 1.44948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000027 0.006023 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.001062e-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 1 2 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 11 5 6 7 14 9 12 8 13 10 9 10 15 11 16 12 17 13 18 19 20 21 22 23 24 25 2.2326 1.9113 1.6116 1.6242 1.9012 1.4921 1.4803 1.4842 1.4792 1.458 1.5529 1.565 1.0988 1.5456 1.1 1.5468 1.1067 1.5344 1.0991 1.1074 1.1002 1.1114 1.0992 1.0983 1.1 1.0992 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 5 5 5 6 6 7 9 8 2 4 4 4 9 9 10 3 3 3 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 3 3 3 10 10 19 4 4 4 11 11 21 2 2 2 23 23 24 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 14 7 14 14 12 13 10 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 107.3843 107.9398 96.6444 120.8941 110.592 110.5237 109.4913 108.1896 113.9554 106.7266 112.1152 106.8709 104.1279 114.9848 112.0093 107.0615 108.9442 107.1944 104.6186 115.2558 113.49 115.723 106.0272 111.2337 103.7492 108.4198 111.4496 109.6305 111.4978 104.779 103.0564 112.503 115.4622 105.0763 111.3488 107.1796 109.8942 113.4416 109.8075 104.8323 110.5589 107.6287 109.2294 114.9323 109.5416 105.1911 104.5537 106.1888 112.5978 112.9263 114.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 7 14 5 5 5 6 6 6 7 7 7 12 12 12 9 9 9 13 13 13 8 8 8 2 2 2 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 5 5 5 8 8 8 17 17 17 1 1 1 9 9 9 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 14 14 14 14 14 14 14 14 14 9 9 9 12 12 12 8 8 8 13 13 13 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 23 24 25 23 24 25 23 24 25 8 11 16 10 19 20 9 10 15 11 21 22 8 12 17 3 11 16 3 11 16 3 11 16 5 12 17 5 12 17 5 12 17 1 13 18 1 13 18 1 13 18 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 132.5321 0.7048 -113.4195 -65.4908 53.3166 174.5657 45.9228 164.7302 -74.0207 -177.4982 -58.6908 62.5583 -6.0038 106.6066 -130.2085 24.3215 -94.6038 145.2866 -11.4137 101.9916 -134.9188 29.8021 -87.7916 152.6026 67.8395 -177.775 -56.4564 104.3047 -11.2266 -136.5722 -14.4463 -129.9776 104.6768 -137.3775 107.0913 -18.2543 29.1677 -86.5148 154.9116 144.1686 28.4862 -90.0875 -90.9745 153.3431 34.7694 155.4443 -85.7317 39.2818 -90.3443 28.4797 153.4932 36.1065 154.9305 -80.056 -154.8933 -34.997 88.3491 -32.5371 87.3592 -149.2947 83.9272 -156.1766 -32.8304 81.6299 -159.8732 -36.3128 -35.8859 82.611 -153.8286 -158.9503 -40.4534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.04137 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.110408 0.000000 4.153947 5.024439 0.000000 3.806888 3.390539 3.441499 0.000000 5.863517 1.713582 3.444503 2.573626 0.000000 8.174925 1.432400 5.849258 4.591018 2.483043 0.000000 7.442151 1.441952 5.148456 3.793140 2.503553 2.507122 0.000000 4.036043 3.511333 2.414089 1.436688 2.447885 4.739356 3.518417 0.000000 3.073240 4.853778 1.437804 2.404765 3.450459 5.917685 4.961004 1.554113 0.000000 5.315593 2.695466 2.407064 2.474569 1.422433 3.678481 2.763715 1.559950 2.471842 0.000000 2.163360 5.268637 2.438283 2.387483 3.837043 6.214509 5.729731 2.453996 1.540260 3.379681 0.000000 5.236451 3.938056 1.451241 3.414333 2.361151 4.576422 4.161006 2.465497 2.374382 1.540217 3.214461 0.000000 3.078472 4.284652 3.347915 1.458334 3.121194 5.213469 4.973605 2.354479 2.439662 3.182298 1.524704 3.530866 0.000000 6.703723 1.725313 5.704594 2.999932 2.672708 2.610680 2.618611 3.764032 5.131178 3.629313 5.182578 4.925225 3.874351 0.000000 4.448224 3.833846 3.192402 2.017228 3.190219 5.189651 3.459528 1.105033 2.263863 2.242236 3.295044 3.318635 3.208836 4.006555 0.000000 2.976501 5.732371 2.012961 3.189160 4.441657 6.871551 5.631748 2.268348 1.107990 3.306229 2.241893 3.196900 3.326421 5.984301 2.516605 0.000000 6.166682 2.750995 3.094876 3.267871 2.093517 3.740134 2.267999 2.226395 3.237888 1.114139 4.367019 2.226366 4.204700 3.941054 2.415416 3.833255 0.000000 2.674199 5.757565 2.454286 3.295190 4.176093 6.507720 6.341301 3.275235 2.191992 3.820144 1.110584 3.221385 2.209131 5.821492 4.220182 2.878138 4.852500 0.000000 5.389198 4.036479 2.082961 3.656853 2.372745 4.416631 4.603857 3.099074 2.939939 2.202320 3.268291 1.104661 3.423453 4.939738 4.098906 3.896449 3.044129 3.002535 0.000000 6.120935 4.478245 2.022777 4.420417 3.103106 4.978369 4.490165 3.318159 3.195157 2.233765 4.203003 1.101224 4.626410 5.703752 3.972935 3.788158 2.436269 4.132939 1.814198 0.000000 3.992112 3.910644 3.496951 2.074770 2.664269 4.579194 4.849633 2.840918 3.011278 3.116438 2.191648 3.316064 1.107781 3.663555 3.828518 4.044628 4.194469 2.410604 2.899457 4.400330 0.000000 3.019727 4.901446 4.382835 2.025921 3.998264 5.824597 5.632541 3.213218 3.338615 4.182505 2.240199 4.631858 1.102040 4.108896 3.862826 4.051766 5.147945 2.909752 4.490994 5.726676 1.821185 0.000000 7.166679 2.393980 6.361199 3.685371 3.245985 2.726788 3.535070 4.610873 5.840505 4.418192 5.655417 5.540095 4.233437 1.100751 4.986215 6.765056 4.841033 6.174540 5.347871 6.348978 3.830715 4.327895 0.000000 5.640708 2.382567 5.128197 2.044901 2.644306 3.447864 3.137063 3.084650 4.354621 3.364196 4.262892 4.601437 2.914931 1.115145 3.379143 5.178159 3.883164 4.990931 4.645061 5.509077 2.920112 3.060263 1.763512 0.000000 7.253758 2.391956 6.469802 3.599014 3.591111 3.287307 2.785594 4.322664 5.783147 4.340010 5.930330 5.758189 4.651970 1.101305 4.294450 6.513211 4.452895 6.679866 5.902305 6.482247 4.615233 4.763598 1.759103 1.752902 0.000000 1.1219577 0.1730362 0.1594361 -18.77238 -9.98338 -9.98329 -9.97982 -9.97361 -9.97019 -9.96200 -9.94081 -7.95577 -5.97559 -5.97273 -5.97108 -1.12796 -1.00625 -0.99776 -0.97340 -0.97223 -0.76899 -0.75603 -0.72560 -0.69901 -0.64219 -0.61112 -0.58059 -0.55695 -0.54569 -0.52801 -0.49721 -0.47571 -0.47107 -0.44790 -0.44032 -0.43200 -0.42443 -0.41553 -0.39894 -0.39585 -0.38448 -0.37785 -0.37026 -0.34031 -0.33426 -0.32131 -0.30217 -0.29166 -0.28763 -0.27965 -0.27634 -0.26820 -0.24761 -0.23897 -0.23230 -0.22676 -0.08218 -0.04999 -0.00397 0.01185 0.02021 0.03129 0.04094 0.04565 0.05243 0.05452 0.06983 0.07808 0.09553 0.10601 0.11471 0.11632 0.12508 0.12915 0.13511 0.15145 0.15872 0.16269 0.17592 0.18648 0.19687 0.21477 0.22004 0.22598 0.24174 0.25419 0.25746 0.26038 0.26842 0.28501 0.29638 0.31015 0.31454 0.33663 0.35252 0.35931 0.37757 0.38169 0.38738 0.40721 0.41902 0.42330 0.46036 0.47058 0.48347 0.51098 0.53380 0.55859 0.57807 0.58060 0.59661 0.60566 0.64368 0.65446 0.70364 0.72016 0.74523 0.75745 0.75940 0.77342 0.80475 0.82349 0.83132 0.87854 0.88922 0.90250 0.92858 0.94618 0.95917 0.98601 0.99833 1.00667 1.03326 1.04558 1.06654 1.08280 1.09990 1.10296 1.12054 1.13295 1.16695 1.17923 1.19573 1.25286 1.34991 1.45043 1.50672 1.51550 1.66205 1.77213 1.81796 5.02611 5.06279 5.13366 7.24760 12.80258 22.36131 22.47120 22.53353 22.54266 22.55752 22.61708 22.63115 41.45036 41.48862 41.51276 41.53287 41.55984 191.48861 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 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AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824396 0.000000 4.420546 5.203245 0.000000 3.599208 3.562089 3.301942 0.000000 6.168910 1.911285 3.617086 2.839094 0.000000 8.413215 1.611632 6.342014 5.076780 2.844473 0.000000 6.269239 1.624245 5.208025 3.681040 2.864193 2.814897 0.000000 3.733733 3.415868 2.448989 1.484162 2.560431 4.893272 3.153912 0.000000 3.113189 4.900594 1.492141 2.437365 3.720309 6.291179 4.600956 1.552867 0.000000 5.219696 2.835803 2.403067 2.529995 1.458024 3.977510 3.011159 1.565011 2.459074 0.000000 2.232568 5.686244 2.472442 2.388366 4.527633 7.148797 5.545578 2.451925 1.545642 3.586406 0.000000 5.413264 4.187085 1.480269 3.178621 2.400746 5.119701 4.554617 2.447932 2.427273 1.546755 3.382290 0.000000 3.138397 4.915286 3.092045 1.479151 3.821357 6.338802 5.124692 2.400252 2.411423 3.368984 1.534405 3.346440 0.000000 6.580687 1.901189 5.859291 3.244793 2.847528 2.892608 2.901373 3.875854 5.347765 3.841590 5.626956 4.980132 4.482766 0.000000 3.799148 3.355352 3.338147 2.087228 3.101378 4.881908 2.592726 1.098752 2.249441 2.223814 3.146128 3.395120 3.208750 3.911885 0.000000 3.080124 5.509570 2.099269 3.326144 4.517164 6.890902 4.913602 2.253670 1.100010 3.136615 2.225850 3.207279 3.378779 6.117474 2.506259 0.000000 5.720742 3.011022 2.872569 3.424340 2.125906 3.974186 2.802368 2.183722 2.938768 1.106718 4.310127 2.206636 4.337573 4.416081 2.407366 3.264802 0.000000 2.728392 6.604561 2.609660 3.371707 5.256518 7.995582 6.547201 3.403017 2.212974 4.298398 1.099054 3.711874 2.238824 6.563767 4.165108 2.734544 5.010178 0.000000 5.639565 4.346579 2.147347 3.124077 2.463387 5.220590 5.020363 2.918724 2.990968 2.187365 3.481569 1.107415 3.058850 4.789189 3.965711 3.950626 3.086885 3.722676 0.000000 6.361664 4.676595 2.088927 4.250707 2.932361 5.334225 5.065971 3.394237 3.289120 2.226375 4.357173 1.100172 4.431362 5.723254 4.214569 3.857107 2.457739 4.556443 1.806224 0.000000 4.111004 5.049079 2.951372 2.139542 3.651163 6.296921 5.540271 2.898192 2.832427 3.371725 2.170913 2.958137 1.111382 4.679294 3.886560 3.895916 4.426360 2.476285 2.356320 3.967348 0.000000 3.146612 5.501988 4.164082 2.093094 4.639086 6.935713 5.725989 3.299355 3.385691 4.361339 2.232657 4.422459 1.099240 4.706346 3.920595 4.242623 5.327923 2.800566 4.033868 5.505624 1.805763 0.000000 7.239294 2.432073 6.144461 3.757296 2.977706 2.961294 3.777248 4.481769 5.851292 4.213475 6.054446 5.110739 4.775113 1.098262 4.727408 6.726373 4.886355 6.884493 4.719146 5.784016 4.731931 4.979926 0.000000 5.533246 2.423950 5.226486 2.280485 2.841954 3.747089 3.051320 3.164386 4.557056 3.506681 4.659223 4.566723 3.497700 1.099992 3.263630 5.350887 4.222811 5.615398 4.367076 5.457266 3.839955 3.658620 1.828824 0.000000 7.115135 2.447066 6.808199 4.060568 3.822005 3.195522 3.108146 4.660580 6.169310 4.741746 6.439257 5.988725 5.341983 1.099227 4.476263 6.843008 5.175804 7.427706 5.864514 6.715353 5.656849 5.449980 1.831675 1.847963 0.000000 0.8569516 0.1797671 0.1630029 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 29472 LenC2= 5609 LenP2D= 18635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 2.71D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1057.34420551773 -1057.35101226483 -0.006806747103 -1057.67260938383 -0.321597118993 -1057.62202244233 0.050586941493 -1057.78099088318 -0.158968440844 -1057.80077359865 -0.019782715478 -1057.80430456675 -0.003530968094 -1057.80504325762 -0.000738690875 -1057.80506850694 -0.000025249322 -1057.80507035287 -0.000001845920 -1057.80507076159 -0.000000408722 -1057.80507076412 -0.000000002537 -1057.80507076608 -0.000000001953 -1057.80507076619 -0.000000000109 -1057.80507076619 -0.000000000008 -1057.80507077 15 1.047831645898e+03 -4.764819768735e+03 1.519886505263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.96201333e-01 8.51586145e-01 5.87458599e-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 53 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013325371 0.011691949 0.001416667 0.079509095 0.058313713 0.059699842 0.011621234 -0.011291557 -0.011096327 -0.002156301 0.017931503 0.000763238 0.033962518 -0.024810658 0.025711643 -0.118991422 -0.132341470 0.087307316 -0.025197853 0.047767464 -0.186875494 0.003136638 0.009402342 -0.014264762 0.006505240 0.003860773 -0.012422567 0.007252033 -0.008728728 -0.016834080 0.003970968 -0.006757133 0.009333092 0.000934087 -0.011910570 -0.003800144 -0.010661643 0.003635245 0.013198812 0.014366536 0.075827984 0.050906805 0.002333208 -0.006708331 -0.002097569 -0.003793222 0.005304784 0.007037782 0.004904453 0.001347097 0.004495936 -0.001706548 0.005776352 -0.004461115 -0.007714028 -0.000812169 0.000599929 -0.006140692 -0.002202149 0.002589451 0.004035428 -0.002459718 0.003544269 0.003939070 -0.005602576 0.003978666 -0.002950606 -0.010553006 -0.002690058 -0.005040171 -0.009921536 -0.008598407 -0.005443393 -0.006759605 -0.007442925 0.186875494 0.037393834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.89948108349 -1057.89950917690 -0.000028093411 -1057.89950224632 0.000006930574 -1057.89950963070 -0.000007384373 -1057.89950979270 -0.000000161999 -1057.89950982083 -0.000000028130 -1057.89950984192 -0.000000021098 -1057.89950984316 -0.000000001232 -1057.89950984318 -0.000000000020 -1057.89950984319 -0.000000000018 -1057.89950984 10 1.045963727019e+03 -4.668908797820e+03 1.473626125472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 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 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 -88.320453 -18.813095 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13.838715 13.871159 13.842038 29.667311 2.838137 57.403521 57.411117 57.395530 57.407951 57.395182 57.377174 57.364230 105.857693 105.856642 105.843724 105.843674 105.844425 495.231635 1.045963727019D+03 PT3041.100S 2017-12-15T16:10:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I S O O O O O C C C C C C C H H H H H H H H H H H 0.106588 1.278345 -0.235335 -0.271259 -0.470987 -0.524965 -0.560924 -0.138199 -0.099096 -0.110163 -0.639891 -0.370422 -0.273719 -0.864355 0.284048 0.312861 0.323555 0.337796 0.234165 0.241595 0.239912 0.265670 0.287389 0.350939 0.296454 0.00000 -18.79414 -9.98842 -9.98514 -9.97881 -9.97877 -9.97657 -9.97090 -9.96367 -7.91149 -5.93145 -5.92985 -5.92845 -1.00759 -0.98354 -0.95419 -0.93349 -0.90867 -0.75291 -0.73971 -0.71933 -0.68731 -0.63796 -0.60703 -0.58315 -0.55392 -0.54122 -0.50310 -0.48336 -0.47450 -0.45157 -0.44489 -0.43929 -0.42819 -0.42326 -0.41413 -0.40222 -0.39539 -0.38062 -0.37080 -0.35728 -0.34716 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.03713 0.94712 1.01684 0.76554 1.04447 0.78073 0.41482 0.82820 0.03565 0.02082 0.04006 0.74109 1.22730 0.97828 1.00518 1.16908 0.53253 1.79601 1.79640 1.79716 0.20924 0.20934 0.20903 0.68337 0.68859 0.70260 0.38172 0.41543 0.40060 1.13245 0.85928 0.95254 0.91022 1.07294 0.98679 1.32935 0.31655 0.23443 0.44547 1.13241 0.85934 0.94552 0.92163 1.12602 1.28621 0.98900 0.35871 0.43287 0.21781 1.13270 0.85902 0.96767 0.95142 0.98144 1.14909 1.17761 0.29372 0.46017 0.42125 1.13290 0.85884 0.98612 1.01739 0.89070 1.10227 1.25766 0.31677 0.43210 0.50004 1.13287 0.85889 0.98125 1.02173 1.16720 1.06993 1.01956 0.45928 0.42961 0.38048 1.17447 0.81399 0.74499 0.57488 0.88143 0.91463 0.75119 0.05045 0.18608 0.02158 1.17451 0.81395 0.74783 0.56455 0.89541 0.70207 0.93747 0.04607 0.02504 0.22857 1.17445 0.81406 0.74781 0.55629 0.76655 0.87892 0.90543 0.02226 0.04619 0.18086 1.17458 0.81401 0.73089 0.75119 0.90841 0.75784 0.86829 0.20454 0.25160 0.10643 1.17444 0.81410 0.74934 0.63157 0.69899 0.91965 0.96234 0.05809 0.13858 0.19462 1.17444 0.81414 0.74928 0.61138 0.73367 0.96420 0.88365 0.05338 0.21602 0.08988 1.17432 0.81420 0.74129 0.81202 1.00466 0.90463 0.77506 0.21814 0.17994 0.11578 0.51229 0.17324 0.51376 0.18763 0.51178 0.21325 0.50598 0.16327 0.51238 0.27213 0.51390 0.23660 0.51180 0.26376 0.51199 0.21850 0.50012 0.21617 0.49128 0.17629 0.50079 0.21795 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 I S O O O O O C C C C C C C H H H H H H H H H H H 0.068613 1.057046 -0.240033 -0.269524 -0.394078 -0.494800 -0.520811 -0.113677 -0.135464 -0.092827 -0.567764 -0.341724 -0.290040 -0.740046 0.314468 0.298610 0.274968 0.330745 0.215488 0.249502 0.224431 0.269510 0.283719 0.332428 0.281260 0.00000 7.05981386e-01 9.16523385e-02 1.32266766e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7944 0.2330 3.3619 3.8179 -121.6444 -107.4093 -100.6066 -8.7059 -7.8714 2.4820 -11.7576 2.4774 9.2802 -8.7059 -7.8714 2.4820 7.5789 -73.2933 8.9785 -19.1539 14.6596 42.6827 -6.8606 -28.9536 -0.7278 -17.0654 -4648.0351 -1255.1652 -519.2385 -601.5173 -218.9345 -388.3647 -86.8157 -117.5698 -73.6292 -948.4090 -783.4914 -311.5546 -28.7147 -45.5981 -132.3148 0 -1057.8995098 6.669E-9 5.574E-5 -8.7415004,1.8419066,6.8995938,-6.4726246,-5.8521926,1.8453209 C01 [X(C7H11I1O5S1)] 0.7059814 0.0916523 1.3226677 @ 0.000010202 0.000040819 -0.000038392 -0.000036880 -0.000180920 0.000035062 0.000022777 -0.000014240 -0.000050020 0.000036615 0.000002073 0.000021390 -0.000089861 0.000051968 -0.000109780 0.000186444 0.000094804 0.000014775 -0.000080497 -0.000018324 0.000035727 -0.000022259 -0.000106014 -0.000051597 -0.000044430 0.000118186 0.000048909 0.000057168 0.000118478 0.000100350 -0.000102170 -0.000129265 0.000030366 -0.000022343 -0.000006563 0.000022207 0.000006638 0.000021284 -0.000033507 0.000037150 -0.000078679 0.000063467 -0.000022887 0.000017285 0.000000545 0.000003725 -0.000007398 -0.000011192 -0.000000579 -0.000032838 -0.000027831 0.000035897 0.000056740 -0.000008611 0.000023495 -0.000005439 0.000000761 0.000013819 -0.000006622 -0.000003028 0.000022961 0.000003373 -0.000018721 -0.000006792 0.000023876 -0.000002483 -0.000035773 0.000012287 -0.000002427 -0.000009194 0.000016146 -0.000001638 0.000016775 0.000008985 -0.000014330 323.04137 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234224 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11IO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.04137 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7633.inp" -scrdir="/scratch/" chk=000234224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000376 0.000112 0.052315 0.014863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.160085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.4194406174 171 387 171 58 58 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 25 25 25 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 0 323.04137 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824396 0.000000 4.420546 5.203245 0.000000 3.599208 3.562089 3.301942 0.000000 6.168910 1.911285 3.617085 2.839094 0.000000 8.413216 1.611632 6.342014 5.076780 2.844473 0.000000 6.269240 1.624244 5.208024 3.681041 2.864193 2.814897 0.000000 3.733733 3.415868 2.448988 1.484163 2.560431 4.893272 3.153912 0.000000 3.113190 4.900594 1.492141 2.437365 3.720308 6.291179 4.600956 1.552867 0.000000 5.219696 2.835803 2.403066 2.529994 1.458023 3.977510 3.011159 1.565010 2.459074 0.000000 2.232569 5.686245 2.472442 2.388367 4.527633 7.148798 5.545578 2.451925 1.545642 3.586406 0.000000 5.413264 4.187084 1.480269 3.178621 2.400745 5.119701 4.554617 2.447932 2.427272 1.546755 3.382290 0.000000 3.138397 4.915286 3.092045 1.479151 3.821357 6.338802 5.124692 2.400252 2.411423 3.368984 1.534405 3.346440 0.000000 6.580688 1.901190 5.859291 3.244794 2.847529 2.892608 2.901373 3.875854 5.347765 3.841590 5.626957 4.980132 4.482766 0.000000 3.799149 3.355351 3.338147 2.087229 3.101378 4.881907 2.592725 1.098752 2.249441 2.223813 3.146129 3.395121 3.208751 3.911886 0.000000 3.080125 5.509570 2.099268 3.326143 4.517164 6.890902 4.913602 2.253670 1.100009 3.136614 2.225850 3.207278 3.378779 6.117474 2.506260 0.000000 5.720743 3.011022 2.872569 3.424340 2.125906 3.974186 2.802368 2.183722 2.938768 1.106719 4.310128 2.206636 4.337574 4.416082 2.407366 3.264802 0.000000 2.728392 6.604561 2.609660 3.371706 5.256518 7.995582 6.547201 3.403017 2.212974 4.298398 1.099053 3.711875 2.238824 6.563767 4.165109 2.734544 5.010179 0.000000 5.639566 4.346579 2.147347 3.124077 2.463387 5.220590 5.020362 2.918724 2.990968 2.187365 3.481569 1.107415 3.058850 4.789189 3.965712 3.950625 3.086885 3.722677 0.000000 6.361664 4.676595 2.088927 4.250706 2.932360 5.334225 5.065970 3.394236 3.289120 2.226375 4.357173 1.100171 4.431362 5.723254 4.214569 3.857106 2.457739 4.556442 1.806224 0.000000 4.111005 5.049080 2.951372 2.139542 3.651163 6.296920 5.540271 2.898193 2.832428 3.371725 2.170913 2.958137 1.111383 4.679294 3.886561 3.895916 4.426361 2.476285 2.356320 3.967348 0.000000 3.146611 5.501988 4.164081 2.093094 4.639086 6.935713 5.725989 3.299355 3.385691 4.361339 2.232656 4.422458 1.099240 4.706347 3.920596 4.242622 5.327923 2.800565 4.033867 5.505624 1.805763 0.000000 7.239294 2.432073 6.144461 3.757296 2.977707 2.961294 3.777248 4.481770 5.851291 4.213475 6.054446 5.110739 4.775112 1.098261 4.727408 6.726373 4.886355 6.884493 4.719146 5.784016 4.731931 4.979927 0.000000 5.533246 2.423951 5.226486 2.280485 2.841955 3.747089 3.051320 3.164386 4.557056 3.506681 4.659223 4.566723 3.497699 1.099993 3.263630 5.350887 4.222811 5.615398 4.367076 5.457265 3.839954 3.658620 1.828824 0.000000 7.115135 2.447066 6.808198 4.060568 3.822005 3.195522 3.108146 4.660580 6.169310 4.741746 6.439258 5.988725 5.341984 1.099228 4.476263 6.843008 5.175804 7.427706 5.864514 6.715353 5.656849 5.449981 1.831674 1.847963 0.000000 C7H11IO5S 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 0 323.04137 AuxInfo=1/0/N:14,13,12,11,10,9,8,1,6,7,4,3,5,2/E:(9,10)/CRV:9.1,10.1/rA:25ISOOOO1O1CCCCCCCHHHHHHHHHHH/rB:;;;s2;s2;s2;s4;s3s8;s5s8;s1s9;s3s10;s4s11;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8569517 0.1797670 0.1630029 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= 5995 NPrTT= 29472 LenC2= 5609 LenP2D= 18635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 2.71D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1057.39316309897 -1057.15380608690 0.239357012075 -1057.20929869489 -0.055492607996 -1057.01703455977 0.192264135121 -1057.76448502537 -0.747450465592 -1057.73245232262 0.032032702749 -1057.89597761755 -0.163525294935 -1057.89825971897 -0.002282101414 -1057.89923182526 -0.000972106293 -1057.89940251412 -0.000170688864 -1057.89941862824 -0.000016114113 -1057.89941949025 -0.000000862017 -1057.89941973365 -0.000000243399 -1057.89941978475 -0.000000051093 -1057.89941978985 -0.000000005107 -1057.89941979068 -0.000000000821 -1057.89941979072 -0.000000000050 -1057.89941979074 -0.000000000014 -1057.89941979 18 1.045964030875e+03 -4.668909380432e+03 1.473626489149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 402653184 MDV= 294403959 LenX= 294403959 LenY= 294374277 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652759 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692379. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.40D-15 1.28D-09 XBig12= 3.31D+02 6.94D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.40D-15 1.28D-09 XBig12= 3.06D+02 4.90D+00. 75 vectors produced by pass 2 Test12= 8.40D-15 1.28D-09 XBig12= 1.02D+00 1.56D-01. 75 vectors produced by pass 3 Test12= 8.40D-15 1.28D-09 XBig12= 7.56D-04 3.14D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.28D-09 XBig12= 1.48D-07 4.46D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.28D-09 XBig12= 9.14D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.28D-09 XBig12= 1.40D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.163 9.465 132.731 9.071 4.136 107.175 326.961 29.819 270.449 33.621 43.339 227.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.400S 2017-12-15T16:15:33.000+01:00 -88.32044 -18.81308 -18.79618 -18.79501 -18.79417 -18.79413 -9.98841 -9.98514 -9.97881 -9.97876 -9.97657 -9.97089 -9.96368 -7.91148 -5.93145 -5.92984 -5.92844 -1.00759 -0.98354 -0.95419 -0.93348 -0.90867 -0.75291 -0.73971 -0.71933 -0.68730 -0.63795 -0.60703 -0.58315 -0.55391 -0.54122 -0.50310 -0.48336 -0.47450 -0.45157 -0.44489 -0.43929 -0.42819 -0.42326 -0.41413 -0.40222 -0.39538 -0.38062 -0.37080 -0.35728 -0.34716 -0.33406 -0.31861 -0.29600 -0.27816 -0.27134 -0.26721 -0.26196 -0.25764 -0.24466 -0.23855 -0.23612 -0.23281 -0.13495 -0.09124 -0.07455 -0.02314 -0.00009 0.00969 0.01831 0.03130 0.03453 0.04402 0.05413 0.07747 0.08453 0.09275 0.10335 0.10662 0.12141 0.12914 0.13103 0.14024 0.14556 0.15407 0.16483 0.17290 0.17967 0.19496 0.20908 0.21768 0.22438 0.23236 0.23745 0.24970 0.25434 0.27714 0.30180 0.30683 0.31848 0.33106 0.34020 0.34394 0.36363 0.37488 0.38056 0.39742 0.39915 0.40732 0.43044 0.44737 0.46155 0.49008 0.49968 0.51934 0.55704 0.59836 0.63160 0.63856 0.66507 0.69146 0.70658 0.72738 0.74077 0.75678 0.76443 0.78105 0.79424 0.81868 0.86631 0.88367 0.88919 0.89594 0.91819 0.92979 0.95087 0.96766 0.98754 1.01028 1.02317 1.03353 1.04159 1.05821 1.07639 1.09205 1.11291 1.12170 1.14710 1.18509 1.22220 1.23296 1.27751 1.35219 1.42928 1.46056 1.68788 1.71757 1.77265 5.01960 5.05024 5.08815 7.24006 12.62476 22.37318 22.46569 22.50000 22.54456 22.55978 22.58714 22.61735 41.37809 41.39220 41.49354 41.50531 41.52342 191.45716 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 I S O O O O O C C C C C C C H H H H H H H H H H H 0.068648 1.057257 -0.240027 -0.269686 -0.394161 -0.494807 -0.520941 -0.112716 -0.135543 -0.093084 -0.567846 -0.341746 -0.290190 -0.740187 0.314165 0.298577 0.274986 0.330788 0.215508 0.249510 0.224477 0.269557 0.283740 0.332454 0.281266 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 I S O O O O O C C C C C C C 0.068648 1.057257 -0.240027 -0.269686 -0.394161 -0.494807 -0.520941 0.201449 0.163034 0.181902 -0.237058 0.123272 0.203844 0.157274 0.00000 -7.60881732e-01 -1.98183889e-02 1.29500932e+00 1.81162670e+02 9.46497556e+00 1.32731076e+02 9.07087547e+00 4.13649041e+00 1.07174602e+02 -14.8806 -9.1995 -0.0021 -0.0018 -0.0012 6.8144 27.8987 45.1043 59.9524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6482 45.0903 59.9398 97.4146 108.2245 142.8130 162.3091 175.5082 203.4292 205.2372 233.0105 250.1348 266.1496 284.5893 298.5383 345.0845 374.4046 498.6760 534.3706 563.2216 574.0682 593.4598 636.8255 720.2225 778.0679 810.7459 832.9265 834.8966 886.9486 895.7718 926.1734 928.9075 966.7723 986.3836 991.6147 1002.7172 1017.6965 1049.2663 1058.4286 1060.3354 1090.1943 1133.1498 1158.1010 1175.3820 1189.6913 1221.4145 1263.5125 1291.5849 1295.6373 1299.0635 1312.3370 1322.8401 1334.0122 1348.2873 1409.9102 1430.8349 1466.5700 1491.1366 2956.5677 2998.6287 3016.9737 3019.0810 3087.0290 3104.6868 3108.8548 3113.4739 3121.9755 3168.0024 3184.3862 11.4338 5.6484 6.3726 7.6353 7.5427 5.3568 3.7151 5.0846 1.4230 2.7294 5.5658 4.4038 6.1693 4.4576 2.8937 8.9301 9.6356 6.6541 7.8787 3.4718 7.8468 6.9933 3.5358 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