Gaussian 09 GINC-KIMIK2029 CBGUSER 000191138 EM64L-G09RevD.01 20-Oct-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 349.0371699999999 0 1 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1247.inp" -scrdir="/scratch/" chk=000191138.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 000191138 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 34 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 16 12 17 13 18 14 26 15 9 15 25 8 9 19 20 10 11 21 22 13 23 12 24 14 14 16 27 28 29 30 31 32 33 34 2.1358 1.3676 1.454 1.3801 1.4488 1.3842 0.9971 1.2183 1.4833 1.4028 1.0223 1.5036 1.5398 1.1123 1.1095 1.4077 1.3944 1.1131 1.1177 1.3937 1.0834 1.4106 1.0914 1.4081 1.4161 1.5091 1.1086 1.1022 1.0949 1.0952 1.0953 1.094 1.0941 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 13 14 9 9 15 8 8 8 9 9 19 7 7 10 6 6 6 7 7 21 8 8 13 8 8 12 2 2 11 3 3 10 4 4 12 5 5 6 1 1 1 15 15 27 2 2 2 29 29 30 3 3 3 32 32 33 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 26 15 25 25 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 13 23 23 12 24 24 11 14 14 10 14 14 12 13 13 6 16 16 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.8701 117.6621 109.662 119.1211 114.8751 119.7287 111.7047 110.6998 110.636 109.6954 109.2324 104.6303 119.5768 119.8214 120.5957 112.3499 107.755 108.9705 110.595 109.5562 107.4724 118.8535 119.946 121.2004 120.3327 121.4951 118.1678 113.015 127.0813 119.9032 126.3264 111.9921 121.6811 119.3759 121.9912 118.6329 121.7454 122.2845 115.6876 111.5793 107.1361 108.0001 109.5648 113.1387 107.1537 101.836 109.9269 109.916 112.0451 112.0605 110.7146 110.1026 110.2151 101.7214 111.9999 111.1613 111.1843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 18 18 13 13 13 26 26 15 15 15 25 25 25 9 9 25 25 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 2 2 11 11 3 3 10 10 5 5 5 6 6 6 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 17 17 17 13 13 18 18 18 14 14 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 11 14 29 30 31 10 14 32 33 34 12 13 7 21 22 7 21 22 5 16 5 16 10 11 10 11 10 11 6 21 22 6 21 22 6 21 22 13 23 13 23 12 24 12 24 3 14 3 14 2 14 2 14 4 13 4 13 4 12 4 12 1 27 28 1 27 28 179.4044 -0.8503 -179.7959 -60.8564 61.2517 -2.8444 177.4157 63.2596 -60.7868 -178.801 177.9526 -2.129 -91.6666 146.2603 29.9369 60.4605 -61.6126 -177.936 -13.7854 172.1881 -164.5484 21.4251 -86.9568 92.1538 150.4838 -30.4057 34.9639 -145.9256 -67.7948 52.6512 170.9366 55.337 175.783 -65.9316 169.48 -70.074 48.2114 179.419 -0.6886 0.3155 -179.7921 -179.4326 1.3421 -0.3313 -179.5566 -179.9162 -0.1995 0.1928 179.9095 179.9907 0.225 -0.7586 179.4757 0.0849 -179.8363 179.8146 -0.1066 -0.0679 179.8511 -179.8217 0.0973 107.2506 -11.2278 -130.7172 -78.7582 162.7633 43.274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 9730 NPrTT= 48927 LenC2= 8763 LenP2D= 28270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.67D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00156 0.00185 0.00257 0.00404 0.00616 0.01037 0.01105 0.01567 0.01873 0.01923 0.01952 0.01960 0.02009 0.02027 0.02066 0.02080 0.02149 0.02187 0.02390 0.03828 0.04419 0.05112 0.05470 0.05850 0.06554 0.07154 0.09281 0.09789 0.10008 0.10016 0.10590 0.10695 0.12402 0.12824 0.13694 0.15328 0.15756 0.15885 0.15994 0.16004 0.16013 0.16041 0.16052 0.16159 0.16377 0.16575 0.16637 0.21194 0.21896 0.23180 0.23505 0.23634 0.24155 0.24496 0.24735 0.25000 0.25126 0.25335 0.25913 0.26494 0.28842 0.30419 0.32183 0.32353 0.32476 0.32568 0.32715 0.32931 0.33679 0.33926 0.34020 0.34245 0.34272 0.34349 0.34453 0.34660 0.35391 0.35640 0.37916 0.38569 0.39649 0.40110 0.41033 0.42264 0.43479 0.44293 0.45000 0.45514 0.46671 0.47834 0.48288 0.49189 0.52484 0.73234 0.88226 RFO step: Lambda=-4.76651085D-08. 1 2 0.00055608 0.00000036 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 4.21429 2.64574 2.79428 2.67187 2.76465 2.65482 1.88145 2.40855 2.78055 2.58469 1.93899 2.87907 2.93445 2.08842 2.09210 2.68738 2.66656 2.09492 2.08624 2.65544 2.06865 2.68474 2.06904 2.67596 2.69104 2.89312 2.07831 2.08024 2.07964 2.09126 2.07987 2.09133 2.09114 2.07825 2.07844 2.05686 1.87234 2.13396 2.06272 2.08631 1.97005 1.92588 1.92391 1.89573 1.87316 1.87174 2.09417 2.10858 2.08015 1.95068 1.91443 1.86677 1.91132 1.93731 1.88167 2.07826 2.09310 2.11180 2.12650 2.11327 2.04334 2.01812 2.18739 2.07609 2.20283 1.95118 2.12909 2.13091 2.07616 2.07596 2.16821 2.02211 2.09279 2.06895 1.83540 1.83246 1.90207 1.90920 1.91039 1.82312 1.92596 1.94277 1.91934 1.93841 1.91283 1.93532 1.93544 1.84165 1.91680 1.91748 1.91591 2.55132 -0.65174 -3.04894 -0.98681 1.14104 0.02529 -3.10223 1.04398 -1.09037 3.11930 -3.12819 -0.00625 -2.32285 1.83703 -0.19914 0.79721 -1.32609 2.92092 -0.01651 3.13931 -3.13629 0.01953 -1.38462 1.73123 2.77388 -0.39346 0.70972 -2.45762 -1.08733 1.03776 3.11335 1.05428 -3.10380 -1.02822 3.07260 -1.08549 0.99009 3.10260 -0.04657 -0.01367 3.12035 -3.10411 0.05071 0.01195 -3.11642 -3.12988 -0.00370 0.01938 -3.13763 3.09162 0.00734 -0.06269 3.13621 0.01939 -3.10255 3.09764 -0.02430 0.02859 -3.13203 -3.09961 0.02296 3.04466 0.94807 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0.00003 -0.00005 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00034 -0.00028 -0.00003 0.00001 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00041 -0.00043 -0.00040 0.00009 0.00007 0.00010 0.00019 -0.00019 -0.00032 -0.00070 -0.00013 -0.00009 -0.00021 -0.00017 -0.00020 -0.00016 -0.00010 -0.00011 -0.00011 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00000 0.00007 -0.00004 0.00004 0.00000 0.00004 0.00004 0.00008 0.00004 0.00004 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00009 0.00002 -0.00002 0.00009 0.00005 -0.00009 -0.00005 -0.00009 -0.00005 0.00114 0.00111 0.00126 0.00149 0.00146 0.00161 -0.00003 0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00015 0.00002 0.00013 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00010 -0.00016 0.00005 0.00004 -0.00001 -0.00003 -0.00005 0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00006 0.00005 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00070 -0.00088 -0.00009 -0.00008 -0.00003 -0.00004 -0.00014 0.00007 0.00007 0.00006 0.00037 0.00026 0.00016 0.00017 0.00017 0.00007 0.00008 0.00009 -0.00006 0.00009 0.00003 0.00018 -0.00015 -0.00021 -0.00014 -0.00020 -0.00010 -0.00016 0.00030 0.00025 0.00024 0.00029 0.00024 0.00023 0.00027 0.00022 0.00021 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00009 -0.00008 -0.00011 0.00000 -0.00010 0.00001 -0.00012 0.00006 -0.00013 0.00005 0.00008 0.00019 -0.00011 0.00000 0.00018 0.00007 0.00008 -0.00003 -0.00044 -0.00048 -0.00047 -0.00058 -0.00062 -0.00061 -0.00013 0.00010 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 0.00004 0.00001 -0.00007 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00030 -0.00001 0.00011 -0.00005 0.00007 -0.00001 0.00007 0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00009 0.00003 0.00002 -0.00003 0.00000 0.00005 -0.00004 -0.00002 -0.00005 -0.00002 0.00007 0.00023 -0.00031 0.00007 0.00005 0.00001 -0.00006 -0.00010 0.00009 0.00001 -0.00005 0.00002 0.00003 0.00003 0.00004 0.00011 0.00000 -0.00007 -0.00010 0.00004 0.00002 -0.00008 0.00001 -0.00008 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00105 -0.00117 -0.00011 -0.00007 -0.00001 0.00000 -0.00011 0.00007 0.00007 0.00006 0.00040 0.00032 -0.00025 -0.00026 -0.00023 0.00016 0.00015 0.00018 0.00013 -0.00010 -0.00029 -0.00053 -0.00028 -0.00030 -0.00035 -0.00037 -0.00030 -0.00032 0.00020 0.00014 0.00013 0.00027 0.00022 0.00021 0.00022 0.00016 0.00015 0.00000 0.00006 0.00002 0.00008 -0.00003 0.00002 -0.00005 0.00000 -0.00007 0.00005 -0.00013 -0.00001 -0.00011 0.00001 -0.00016 -0.00004 0.00010 0.00017 -0.00002 0.00005 0.00009 0.00001 -0.00001 -0.00009 0.00069 0.00062 0.00079 0.00091 0.00084 0.00101 4.21416 2.64584 2.79432 2.67188 2.76467 2.65481 1.88145 2.40855 2.78060 2.58469 1.93898 2.87906 2.93440 2.08843 2.09210 2.68738 2.66662 2.09491 2.08625 2.65548 2.06866 2.68467 2.06905 2.67596 2.69099 2.89314 2.07833 2.08023 2.07965 2.09125 2.07990 2.09134 2.09114 2.07825 2.07814 2.05686 1.87245 2.13390 2.06279 2.08630 1.97012 1.92590 1.92387 1.89573 1.87313 1.87170 2.09416 2.10861 2.08013 1.95074 1.91435 1.86680 1.91134 1.93729 1.88166 2.07832 2.09306 2.11178 2.12645 2.11325 2.04341 2.01835 2.18708 2.07616 2.20288 1.95120 2.12903 2.13081 2.07625 2.07596 2.16817 2.02213 2.09281 2.06897 1.83543 1.83257 1.90207 1.90912 1.91028 1.82316 1.92598 1.94269 1.91935 1.93833 1.91290 1.93531 1.93545 1.84165 1.91681 1.91748 1.91591 2.55028 -0.65291 -3.04905 -0.98687 1.14103 0.02529 -3.10233 1.04405 -1.09030 3.11936 -3.12779 -0.00593 -2.32311 1.83677 -0.19938 0.79737 -1.32594 2.92110 -0.01638 3.13921 -3.13659 0.01900 -1.38490 1.73093 2.77353 -0.39383 0.70942 -2.45794 -1.08714 1.03791 3.11348 1.05455 -3.10359 -1.02802 3.07281 -1.08533 0.99025 3.10260 -0.04651 -0.01365 3.12043 -3.10414 0.05073 0.01190 -3.11642 -3.12995 -0.00365 0.01925 -3.13764 3.09151 0.00735 -0.06285 3.13618 0.01949 -3.10238 3.09762 -0.02424 0.02868 -3.13201 -3.09962 0.02287 3.04535 0.94869 -1.13917 -0.10910 -2.20576 1.98956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.002376 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.241448e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 16 12 17 13 18 14 26 15 9 15 25 8 9 19 20 10 11 21 22 13 23 12 24 14 14 16 27 28 29 30 31 32 33 34 2.2301 1.4001 1.4787 1.4139 1.463 1.4049 0.9956 1.2745 1.4714 1.3678 1.0261 1.5235 1.5528 1.1051 1.1071 1.4221 1.4111 1.1086 1.104 1.4052 1.0947 1.4207 1.0949 1.4161 1.424 1.531 1.0998 1.1008 1.1005 1.1066 1.1006 1.1067 1.1066 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 13 14 9 9 15 8 8 8 9 9 19 7 7 10 6 6 6 7 7 21 8 8 13 8 8 12 2 2 11 3 3 10 4 4 12 5 5 6 1 1 1 15 15 27 2 2 2 29 29 30 3 3 3 32 32 33 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 26 15 25 25 9 19 20 19 20 20 10 11 11 7 21 22 21 22 22 13 23 23 12 24 24 11 14 14 10 14 14 12 13 13 6 16 16 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.0858 117.8495 107.2772 122.2667 118.1852 119.5368 112.8758 110.3451 110.2317 108.6174 107.324 107.2426 119.9871 120.8129 119.1838 111.7657 109.689 106.9578 109.5103 111.0 107.8115 119.0758 119.9256 120.9972 121.8396 121.0814 117.0749 115.6297 125.3281 118.9513 126.2128 111.7945 121.9877 122.0921 118.9549 118.9436 124.2295 115.8581 119.9078 118.542 105.1605 104.9923 108.9807 109.3889 109.457 104.4571 110.3494 111.3124 109.9702 111.0628 109.597 110.8858 110.8924 105.5188 109.8248 109.8635 109.7735 -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 = 0.0001|-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 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 17 17 12 12 12 18 18 13 13 13 26 26 15 15 15 25 25 25 9 9 25 25 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 2 2 11 11 3 3 10 10 5 5 5 6 6 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 12 12 17 17 17 13 13 18 18 18 14 14 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 11 14 29 30 31 10 14 32 33 34 12 13 7 21 22 7 21 22 5 16 5 16 10 11 10 11 10 11 6 21 22 6 21 22 6 21 22 13 23 13 23 12 24 12 24 3 14 3 14 2 14 2 14 4 13 4 13 4 12 4 12 1 27 28 1 27 146.18 -37.3421 -174.6912 -56.5399 65.3768 1.4489 -177.7445 59.8156 -62.4738 178.7229 -179.2323 -0.3584 -133.0896 105.2542 -11.4101 45.6768 -75.9794 167.3564 -0.9461 179.8693 -179.6964 1.119 -79.3327 99.1924 158.9315 -22.5435 40.6638 -140.8111 -62.2997 59.4595 178.3815 60.406 -177.8349 -58.9129 176.0469 -62.194 56.728 177.766 -2.6682 -0.7831 178.7827 -177.8521 2.9055 0.6846 -178.5578 -179.3288 -0.2119 1.1102 -179.7728 177.1368 0.4205 -3.5919 179.6918 1.1112 -177.7629 177.482 -1.3921 1.6381 -179.452 -177.5946 1.3153 174.4461 54.3204 -65.3151 -6.3031 -126.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.0371699999999 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514706 0.000000 8.135630 4.802563 0.000000 7.133406 2.913968 2.668312 0.000000 3.859187 6.749173 8.252961 8.500504 0.000000 3.604070 5.103464 6.251729 6.477250 2.291415 0.000000 4.917422 4.821234 4.989538 5.704437 3.595603 2.511556 0.000000 5.002094 3.616936 3.722062 4.200901 4.725280 3.075707 1.503633 0.000000 4.816715 5.527839 5.648747 6.425256 2.791741 1.483275 1.539759 2.518774 0.000000 6.305202 4.183065 2.475096 3.724448 5.886689 4.095031 2.516340 1.407677 3.319732 0.000000 4.141291 2.317022 4.163164 3.699470 4.968632 3.320367 2.508073 1.394360 3.360584 2.433895 0.000000 4.886844 1.367585 3.623315 2.410581 6.285560 4.471707 3.809025 2.433252 4.591845 2.823238 1.410612 0.000000 6.801696 3.731326 1.380144 2.449078 7.012891 5.052378 3.789272 2.411939 4.538899 1.393699 2.790018 2.428810 0.000000 6.212932 2.485026 2.318145 1.384158 7.209154 5.233394 4.320430 2.816852 5.086783 2.453702 2.439910 1.408128 1.416069 0.000000 3.034751 5.796045 7.558118 7.587022 1.218270 1.402847 3.346962 4.146811 2.488648 5.325141 4.190885 5.401392 6.301733 6.358660 0.000000 2.135803 5.774712 8.304799 7.890211 2.392769 2.465867 4.579134 5.065839 3.839510 6.274120 4.722516 5.713696 7.032301 6.812227 1.509057 0.000000 5.701411 1.454037 5.063169 2.591851 8.162296 6.429446 6.164016 4.845566 6.853877 5.120212 3.664590 2.417365 4.312981 2.900913 7.165238 7.035118 0.000000 9.043753 6.111813 1.448757 4.114627 8.568666 6.689215 5.251189 4.288210 5.822122 2.883420 5.088357 4.843840 2.420795 3.661806 8.020806 8.953636 6.485969 0.000000 4.366348 4.824883 5.814394 6.184699 3.235364 2.736461 1.112293 2.163436 2.182305 3.393355 2.661589 4.049872 4.540720 4.828721 3.123378 4.268705 6.238823 6.188363 0.000000 5.963395 5.656318 5.067201 6.192049 4.227858 3.450012 1.109500 2.160512 2.174241 2.683055 3.364585 4.547249 4.044728 4.829422 4.220764 5.558409 6.936060 5.055541 1.758295 0.000000 5.602900 5.793156 5.143524 6.219841 3.720058 2.108570 2.194455 2.730982 1.113105 3.068678 3.721676 4.733062 4.216747 4.947474 3.326181 4.549312 6.995075 5.179204 3.110822 2.591193 0.000000 5.320444 6.550091 6.582458 7.503527 2.403470 2.127734 2.184552 3.473869 1.117706 4.228291 4.352799 5.644461 5.526771 6.150388 2.602222 4.093408 7.909828 6.596896 2.558265 2.435508 1.798709 0.000000 7.070230 5.265286 2.778678 4.609248 6.075166 4.437686 2.715868 2.162819 3.365901 1.083368 3.411902 3.906572 2.163429 3.439014 5.672598 6.787593 6.187606 2.604925 3.715641 2.492140 2.936051 4.082461 0.000000 3.165357 2.478369 5.252819 4.561242 4.422318 3.121049 2.738078 2.173844 3.474057 3.431843 1.091440 2.152817 3.881218 3.416171 3.647494 4.005942 3.931743 6.165291 2.477442 3.706613 4.091751 4.344927 4.325199 0.000000 3.339610 4.276333 5.730870 5.670002 3.184439 1.022261 2.798179 2.828885 2.126206 3.803752 2.768004 3.718858 4.522593 4.509922 2.106014 2.638828 5.536398 6.349466 3.086226 3.836789 2.474631 3.019881 4.346321 2.645767 0.000000 8.015152 3.894445 2.157105 0.997054 9.099045 7.030966 6.123330 4.641260 6.826797 3.872141 4.398432 3.240365 2.484036 1.959266 8.224419 8.629564 3.553211 3.529049 6.718011 6.476246 6.491227 7.880040 4.584095 5.349634 6.272566 0.000000 2.680657 6.769714 9.379210 8.977837 2.539169 3.376975 5.405334 6.048911 4.631767 7.283982 5.739830 6.766136 8.099332 7.894711 2.150973 1.108597 8.023865 9.986701 4.986261 6.306226 5.387787 4.660955 7.743067 4.956457 3.704608 9.727425 0.000000 2.689145 5.871401 8.263445 7.806523 3.189527 2.695094 5.068844 5.368020 4.159808 6.433540 5.009017 5.825857 7.071385 6.823624 2.190750 1.102226 7.010645 8.935330 4.963325 6.073641 4.632200 4.528460 6.956116 4.439569 2.634268 8.517820 1.778952 0.000000 5.529131 1.991493 6.151851 3.676679 8.428656 6.864794 6.802543 5.602501 7.451598 6.051215 4.305177 3.251712 5.349776 3.951151 7.423330 7.095353 1.094875 7.568273 6.733636 7.638757 7.695963 8.470296 7.131216 4.313917 5.976447 4.622422 8.005639 7.085499 0.000000 6.526829 2.097415 4.826187 2.338561 8.779372 7.073810 6.434241 5.062411 7.305952 5.165312 4.015428 2.719087 4.235571 2.875900 7.858426 7.868423 1.095193 6.239015 6.522504 7.070619 7.429007 8.346176 6.192464 4.409263 6.241139 3.189637 8.860058 7.919484 1.816131 0.000000 6.089352 2.097393 4.818184 2.319334 8.414566 6.496392 6.440787 5.070399 6.950583 5.168140 4.023052 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03578 0.95668 1.03504 0.83579 0.96709 0.79680 0.50150 0.68580 0.02778 0.03108 0.02860 1.13228 0.85939 0.94320 0.89360 1.18045 0.97452 1.29774 0.36981 0.14700 0.46135 1.13222 0.85949 0.93417 0.89530 1.09935 1.07080 1.29348 0.30304 0.26730 0.46581 1.13225 0.85949 0.94249 0.90079 1.02864 1.15906 1.28559 0.25361 0.39834 0.49940 1.13244 0.85925 0.97189 0.83772 1.23592 1.13927 1.03632 0.38323 0.29738 0.32085 1.15924 0.83112 0.83032 0.71226 0.96608 0.99690 1.12636 0.11225 0.19384 0.41383 1.17423 0.81415 0.72193 0.69496 0.89583 0.91034 0.88246 0.14642 0.18694 0.13538 1.17434 0.81394 0.75276 0.37007 0.89275 0.92188 0.79322 -0.19634 -0.28155 0.14619 1.17434 0.81426 0.73258 0.63409 0.88973 0.84033 0.89350 0.14231 0.13568 0.14427 1.17421 0.81403 0.73743 0.54836 0.89983 0.92733 0.85012 0.13736 0.23010 0.28392 1.17428 0.81395 0.74365 0.56427 0.91463 0.91602 0.82579 0.26499 0.13037 0.25688 1.17435 0.81392 0.77279 0.28023 0.93051 0.79558 0.84608 -0.00276 -0.04630 0.17957 1.17434 0.81390 0.76873 0.27072 0.79179 0.93765 0.84552 0.00555 -0.10203 0.19043 1.17425 0.81395 0.75759 0.33024 0.84682 0.86563 0.88406 0.08139 0.09046 0.20767 1.17451 0.81422 0.79338 0.19746 0.85490 0.87018 0.78240 0.05658 0.03691 0.11191 1.17434 0.81414 0.71548 0.90617 0.94109 0.79866 0.90913 0.29522 0.11978 0.25976 1.17434 0.81419 0.75425 0.67824 0.87430 0.80202 0.96773 0.12600 0.11893 0.19489 1.17434 0.81426 0.75217 0.68147 0.95423 0.71410 0.97829 0.20258 0.06415 0.18842 0.50899 0.25088 0.51142 0.27789 0.51217 0.26093 0.50315 0.24262 0.51975 0.22601 0.51074 0.20912 0.49418 0.17642 0.46754 0.14647 0.50030 0.17473 0.50594 0.19040 0.51809 0.26091 0.51530 0.24877 0.51517 0.24838 0.51658 0.25514 0.51600 0.25271 0.51417 0.24449 5.1686 1.2609 2.6245 5.9323 -120.2205 -115.2268 -120.2654 12.4558 -4.0161 1.8090 -1.6496 3.3441 -1.6945 12.4558 -4.0161 1.8090 328.3043 77.2146 -56.6501 128.5294 12.3946 37.9990 62.8175 28.2975 -18.8275 1.8832 -6309.6155 -2417.4102 -404.9223 156.9299 -237.0053 -88.6247 -35.2850 -134.1225 -69.2099 -1590.8537 -1103.7853 -496.5296 22.4752 -14.0539 -25.6799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.0371699999999 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868671 0.000000 7.492518 4.851465 0.000000 6.672273 2.972509 2.630693 0.000000 4.423107 7.442278 8.298188 8.771520 0.000000 3.372661 5.277265 6.109882 6.436689 2.335903 0.000000 5.356728 4.934560 5.063601 5.776660 4.153864 2.504168 0.000000 5.170750 3.705388 3.778343 4.254404 5.180168 3.048662 1.523539 0.000000 4.804806 5.722441 5.660758 6.493792 2.876596 1.471402 1.552844 2.563561 0.000000 6.067715 4.249262 2.514202 3.738098 6.086660 3.967987 2.551339 1.422102 3.311450 0.000000 4.570333 2.387328 4.199544 3.747234 5.627991 3.430817 2.552406 1.411083 3.491714 2.443465 0.000000 4.982903 1.400063 3.667709 2.468344 6.822643 4.541872 3.869680 2.474817 4.716971 2.854249 1.420703 0.000000 6.367113 3.768091 1.413893 2.436925 7.181695 4.932223 3.834695 2.437046 4.553407 1.405196 2.793096 2.446401 0.000000 5.887725 2.501652 2.349908 1.404872 7.519623 5.188868 4.373785 2.850874 5.151839 2.474373 2.443624 1.416057 1.424037 0.000000 3.252675 6.286420 7.438600 7.671531 1.274548 1.367757 3.661986 4.384089 2.486885 5.331574 4.640674 5.734591 6.282580 6.471729 0.000000 2.230105 6.363310 8.175731 7.997484 2.381267 2.510535 4.896403 5.331216 3.888205 6.298966 5.233398 6.109370 7.023145 6.951162 1.530971 0.000000 6.172970 1.478668 5.229103 2.891718 8.919465 6.740060 6.210047 4.898246 7.108484 5.204049 3.678620 2.481811 4.431145 3.043174 7.764178 7.801291 0.000000 8.314294 6.181864 1.462991 4.090019 8.456492 6.472493 5.330359 4.351545 5.776084 2.932018 5.138386 4.903381 2.464153 3.706189 7.766951 8.676204 6.654588 0.000000 5.274995 4.910350 5.906248 6.265799 4.120699 2.749431 1.105143 2.171011 2.174488 3.439426 2.672584 4.084085 4.593216 4.875328 3.670247 4.795735 6.192777 6.304333 0.000000 6.444825 5.744953 5.168482 6.262237 4.766249 3.429524 1.107091 2.171036 2.158890 2.739464 3.378156 4.589091 4.107886 4.884152 4.500261 5.848137 6.906419 5.188905 1.781102 0.000000 5.271957 6.083613 5.163569 6.350385 3.465663 2.119699 2.188639 2.810433 1.108586 3.061556 3.922363 4.947410 4.263660 5.083684 3.113416 4.443091 7.408059 5.078886 3.091221 2.500684 0.000000 5.394710 6.684812 6.656022 7.574084 2.403658 2.081201 2.204277 3.518572 1.103991 4.276463 4.432926 5.731093 5.581985 6.216410 2.535133 4.058908 8.080134 6.648089 2.518010 2.484751 1.787873 0.000000 6.771966 5.343534 2.811629 4.616934 6.150833 4.274402 2.755255 2.184939 3.317997 1.094684 3.436670 3.948862 2.181121 3.467346 5.580362 6.710607 6.277566 2.644374 3.780021 2.572072 2.821579 4.132519 0.000000 4.189992 2.541906 5.291964 4.615681 5.340792 3.368755 2.782127 2.187496 3.656705 3.446178 1.094887 2.152481 3.887490 3.418365 4.366788 4.829077 3.888886 6.220524 2.467277 3.706075 4.340659 4.442434 4.356528 0.000000 2.766776 4.382539 5.583236 5.599551 3.240330 1.026070 2.735942 2.743199 2.155002 3.651810 2.800780 3.728852 4.376246 4.423139 2.075403 2.672562 5.842333 6.144687 2.992840 3.774282 2.622356 2.997712 4.185063 2.800356 0.000000 7.344029 3.939904 2.042221 0.995619 9.178288 6.861851 6.119245 4.624367 6.783709 3.810720 4.390872 3.261988 2.408161 1.948267 8.130097 8.546835 3.855355 3.428106 6.738078 6.479923 6.488041 7.857936 4.508849 5.354175 6.089918 0.000000 2.732355 6.828383 9.049758 8.750157 2.642258 3.249599 5.405458 5.964272 4.527369 7.065055 5.769839 6.706199 7.829106 7.684267 2.156082 1.099792 8.245054 9.587618 5.091804 6.338051 5.236544 4.527745 7.500721 5.181490 3.476881 9.364659 0.000000 2.730439 7.153758 8.617865 8.549128 2.722636 3.182918 5.672083 6.081256 4.480766 6.892758 6.077539 6.865352 7.576838 7.573234 2.162093 1.100815 8.567799 9.032597 5.707677 6.567496 4.826862 4.608677 7.220669 5.787477 3.371517 9.028674 1.796631 0.000000 6.211098 2.051847 6.303978 3.914315 9.284893 7.222289 6.896433 5.695710 7.741144 6.158547 4.370668 3.339680 5.469492 4.078843 8.114398 7.977601 1.100500 7.730270 6.745756 7.662679 8.134515 8.668245 7.245794 4.336431 6.312573 4.878263 8.313082 8.759534 0.000000 6.985040 2.132885 5.219286 3.131185 9.322820 7.147902 6.227682 4.942398 7.319393 5.199589 3.835073 2.765154 4.461004 3.212445 8.239104 8.434880 1.106648 6.593257 6.178032 6.784651 7.635933 8.250909 6.224311 4.078387 6.335627 3.989014 8.847614 9.259227 1.807664 0.000000 6.507540 2.140286 4.863213 2.286497 9.386114 7.138499 6.704267 5.284465 7.502230 5.329269 4.209631 2.837758 4.321869 2.920853 8.199497 8.215800 1.100619 6.324781 6.844388 7.373869 7.652493 8.533820 6.365349 4.616734 6.198939 3.186703 8.765113 8.880354 1.814683 1.803628 0.000000 7.865759 6.431752 2.125915 4.598120 7.761492 5.905501 5.067757 4.264604 5.223713 2.906910 5.182213 5.125144 2.769949 4.063959 7.127772 8.055494 7.096966 1.106686 6.117764 4.968866 4.387753 6.062428 2.442208 6.226588 5.660586 4.029096 9.012181 8.314075 8.130852 7.163276 6.794616 0.000000 8.777762 6.485487 2.125918 4.647319 8.530295 6.632195 5.113617 4.296703 5.736058 2.925383 5.218053 5.160277 2.788896 4.098433 7.941388 8.983392 6.964333 1.106583 6.054336 4.765012 5.109459 6.508337 2.433481 6.259931 6.414920 4.078491 9.829922 9.416071 8.049299 6.748086 6.768717 1.811061 0.000000 9.162361 6.900119 2.052019 4.464013 9.469702 7.491684 6.428750 5.413732 6.840654 4.002697 6.107243 5.709633 3.343649 4.399646 8.767085 9.620054 7.205589 1.099764 7.396945 6.277597 6.100046 7.709858 3.739301 7.199498 7.126619 3.625308 10.560471 9.922287 8.283860 7.139741 6.738469 1.805913 1.804832 0.000000 0.3606095 0.1558736 0.1228276 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9730 NPrTT= 48927 LenC2= 8705 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.92D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -832.573170553171 -832.629178952852 -0.056008399681 -832.653000408732 -0.023821455881 -832.420842274182 0.232158134551 -832.868049199982 -0.447206925801 -832.879567534919 -0.011518334936 -832.882807626011 -0.003240091092 -832.883379486154 -0.000571860143 -832.883454365289 -0.000074879134 -832.883470211554 -0.000015846265 -832.883470644834 -0.000000433280 -832.883470781994 -0.000000137161 -832.883470803519 -0.000000021524 -832.883470808675 -0.000000005157 -832.883470809264 -0.000000000589 -832.883470809338 -0.000000000074 -832.883470809349 -0.000000000011 -832.883470809 17 8.218452739125e+02 -4.548590650455e+03 1.590625598955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783582. IVT= 157281 IEndB= 157281 NGot= 939524096 MDV= 679640580 LenX= 679640580 LenY= 679594770 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.03349600e+00 4.96061719e-01 1.03254156e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004436411 -0.018660620 -0.009585403 -0.005404742 -0.008848814 -0.002134735 0.013085917 -0.004620564 0.004514132 0.026342888 -0.000337800 0.009253349 -0.035295782 0.047029903 -0.039691310 -0.000423289 0.002811944 -0.010269955 -0.002641013 0.004702620 -0.012158178 -0.004463580 0.005871384 -0.006797246 -0.008017635 0.010790737 0.008046914 0.000503257 0.001367257 0.000624102 0.001569811 0.000965738 0.000784149 -0.007786130 0.013103306 -0.001863319 -0.006672747 -0.010662785 -0.001239076 -0.013963291 0.002320586 -0.005142576 0.038798697 -0.028548511 0.041147438 -0.019520454 0.004484290 0.014883830 -0.007269149 -0.012111155 -0.002472117 0.010619213 -0.008960000 0.004486051 -0.000035206 0.000659029 0.004969429 0.000211012 0.000591452 0.003541868 -0.001163886 -0.001335814 -0.004064240 0.001884491 -0.009576647 0.003895767 0.001266176 0.007363247 -0.000244463 -0.000279273 -0.001119329 -0.001308557 -0.001386701 -0.002870553 0.003277571 -0.004270724 0.000952542 -0.001074784 0.006691271 0.000544296 -0.002820110 0.004458131 -0.000791815 -0.000657989 0.002975442 -0.007667142 0.001039987 0.003814774 -0.004467460 -0.000330981 0.002695118 -0.004619161 0.002454702 -0.002993901 0.006869151 0.003746513 0.000079053 0.006217824 -0.005328026 0.002155842 0.008552863 0.000517264 0.047029903 0.011552700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.903289155076 -832.903345782622 -0.000056627547 -832.903345201901 0.000000580721 -832.903346060777 -0.000000858876 -832.903346098978 -0.000000038202 -832.903346132159 -0.000000033180 -832.903346133715 -0.000000001556 -832.903346133857 -0.000000000143 -832.903346133864 -0.000000000006 -832.903346134 9 8.210470571020e+02 -4.500102207175e+03 1.566696615064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783582. IVT= 157281 IEndB= 157281 NGot= 939524096 MDV= 679640580 LenX= 679640580 LenY= 679594770 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815161 -18.793030 -18.783637 -18.741054 -14.032908 -10.012440 -9.975020 -9.969052 -9.968963 -9.966678 -9.953148 -9.940937 -9.935133 -9.920867 -9.912516 -9.912178 -9.902770 -0.995227 -0.967703 -0.952850 -0.952370 -0.852407 -0.785372 -0.726133 -0.701916 -0.695396 -0.669001 -0.646810 -0.626682 -0.611472 -0.587458 -0.555524 -0.542274 -0.527236 -0.505610 -0.478477 -0.465917 -0.453071 -0.440105 -0.430833 -0.427109 -0.420407 -0.407842 -0.406085 -0.401504 -0.391301 -0.379885 -0.373245 -0.363114 -0.353757 -0.349561 -0.332697 -0.330454 -0.328026 -0.317111 -0.316704 -0.303545 -0.301520 -0.297708 -0.271760 -0.248619 -0.239372 -0.232230 -0.221209 -0.210512 -0.198416 -0.183616 -0.076032 -0.033425 -0.032561 -0.025193 0.004509 0.037693 0.040622 0.045422 0.053816 0.073929 0.078283 0.079504 0.095204 0.099617 0.104842 0.109727 0.117476 0.125773 0.142556 0.143836 0.147735 0.148674 0.151365 0.154551 0.163734 0.168363 0.174840 0.179257 0.181137 0.188594 0.197062 0.199619 0.210301 0.215429 0.227425 0.232706 0.242490 0.246003 0.263770 0.270119 0.272034 0.274929 0.288818 0.294251 0.299911 0.305670 0.308818 0.320559 0.324218 0.333743 0.341467 0.353631 0.360875 0.368667 0.384682 0.391906 0.393898 0.405913 0.411912 0.418431 0.425717 0.436340 0.438981 0.443881 0.453513 0.474819 0.489622 0.505283 0.518493 0.523764 0.541454 0.566220 0.579403 0.591401 0.605565 0.619409 0.634945 0.656544 0.665138 0.690684 0.696367 0.709454 0.722541 0.758904 0.768679 0.771137 0.780742 0.799649 0.806399 0.835405 0.840405 0.847898 0.851552 0.862763 0.884403 0.900947 0.914764 0.928906 0.952221 0.967276 0.988991 0.995725 1.012324 1.014025 1.042074 1.058288 1.062617 1.063941 1.079560 1.088397 1.101414 1.107500 1.125656 1.133479 1.144322 1.159190 1.186303 1.191873 1.208499 1.248388 1.308356 1.337336 1.408628 1.446832 1.648562 1.726358 1.754346 1.808873 12.596612 22.276688 22.380494 22.495990 22.524493 22.524915 22.564726 22.580629 22.581098 22.652325 22.674209 22.699869 22.790062 31.471168 41.520295 41.534735 41.535328 41.571383 29.117002 29.116966 29.117030 29.117971 22.045470 15.958625 15.955287 15.954590 15.958548 15.956280 15.957259 15.958618 15.958485 15.955624 15.956523 15.953644 15.953597 2.454748 2.590545 2.444468 2.629226 2.104184 1.595080 1.538924 1.408383 1.659313 1.558267 1.647127 1.651679 0.979010 1.476795 1.640453 1.579245 1.623842 1.622365 1.523808 1.370628 1.573097 1.556140 1.181777 1.126507 1.446098 1.344548 1.395416 1.208687 1.377054 1.227076 1.269368 1.345574 1.839647 1.372514 1.494644 1.643619 1.217860 1.803868 1.721382 1.719325 1.837581 1.827024 1.860624 1.981764 0.753371 0.804907 1.752437 2.101037 1.701672 1.949300 1.302211 1.776423 1.692328 1.971677 1.956921 0.789110 0.328502 0.431148 1.614881 1.166746 1.451064 1.704324 1.638588 1.611872 1.303056 1.363721 1.508918 1.390342 1.298452 1.423507 1.333874 1.430160 1.203839 1.213974 1.407837 1.563187 1.500352 1.321302 1.318707 1.164715 1.858499 1.860689 2.250320 1.145571 1.391992 1.627187 1.221604 1.203945 1.287817 1.601077 1.456030 1.755993 1.834853 1.519066 1.686870 1.573798 1.764132 1.809586 1.484079 1.614341 1.826715 1.688458 2.086269 2.057125 1.828605 1.912312 1.697447 2.633849 2.203754 2.182895 2.890826 1.671366 1.781579 1.888188 1.968360 1.893705 1.975366 2.760247 2.085092 2.169821 2.187027 2.707811 2.201005 2.586119 2.336732 2.284529 2.228649 2.228535 2.296594 2.449156 2.420467 2.243091 2.357532 1.599742 2.532637 2.517370 2.502733 2.615180 2.408846 2.284874 2.565495 2.840805 2.002325 2.676439 2.908794 2.776215 2.854512 3.014127 2.565853 2.793166 2.920374 2.675192 2.806800 2.754376 2.583578 2.724402 2.718077 2.658560 2.713355 2.749285 2.845291 2.775848 2.780508 2.897347 2.720545 2.906514 2.851918 2.860674 2.751844 2.809503 2.818753 2.792947 3.314642 3.158389 5.098784 5.256157 5.195212 5.436374 2.793808 57.407647 57.400158 57.390162 57.392889 57.410713 57.382611 57.404894 57.403952 57.384648 57.394914 57.398263 57.384587 80.073940 105.845057 105.844845 105.844018 105.839964 8.210470571020D+02 PT9419.300S 2017-10-20T17:57:20.000+02:00 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 26 27 28 29 30 31 32 33 34 I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.098069 -0.259344 -0.320956 -0.459662 -0.214269 -0.342208 -0.562625 0.612746 -0.401089 -0.602698 -0.604838 0.256019 0.303396 -0.052053 0.307550 -0.933771 -0.504896 -0.524007 0.240131 0.210693 0.226901 0.254226 0.254237 0.280145 0.329398 0.385987 0.324971 0.303665 0.220995 0.235928 0.236457 0.228276 0.231290 0.241335 0.00000 -10.01244 -9.97502 -9.96905 -9.96896 -9.96668 -9.95315 -9.94094 -9.93513 -9.92087 -9.91252 -9.91218 -9.90277 -0.99523 -0.96770 -0.95285 -0.95237 -0.85241 -0.78537 -0.72613 -0.70192 -0.69540 -0.66900 -0.64681 -0.62668 -0.61147 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2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.03809 0.95751 0.97285 0.80598 1.05015 0.72570 0.49290 0.84725 0.02509 0.02321 0.03421 1.13232 0.85940 0.94231 0.90714 1.14183 0.96444 1.32306 0.36673 0.17119 0.48036 1.13227 0.85947 0.93502 0.90732 1.12621 1.05568 1.25953 0.34546 0.27410 0.44547 1.13229 0.85946 0.94515 0.90543 1.07827 1.16025 1.21962 0.30705 0.40082 0.44422 1.13255 0.85918 0.97487 0.86529 1.20686 1.08145 1.07933 0.38457 0.29558 0.39099 1.15916 0.83117 0.82863 0.68637 0.97464 1.01849 1.11964 0.08593 0.22365 0.41251 1.17425 0.81417 0.72120 0.69937 0.88772 0.90910 0.88304 0.13850 0.18537 0.14848 1.17437 0.81400 0.75031 0.39712 0.87049 0.91021 0.80773 -0.11875 -0.27584 0.09529 1.17432 0.81425 0.73325 0.63236 0.90122 0.84369 0.88789 0.12692 0.11219 0.13417 1.17426 0.81404 0.73792 0.56673 0.88336 0.92453 0.84662 0.14606 0.21961 0.25382 1.17432 0.81401 0.74429 0.57777 0.89549 0.91106 0.82946 0.25488 0.12952 0.25740 1.17440 0.81399 0.76783 0.31678 0.90788 0.77967 0.85944 0.02052 -0.04450 0.14369 1.17438 0.81392 0.76649 0.31283 0.79032 0.92646 0.83416 0.03613 -0.10169 0.16288 1.17431 0.81395 0.75956 0.35853 0.85203 0.86714 0.85108 0.08481 0.07520 0.17224 1.17455 0.81425 0.79450 0.20900 0.85752 0.85506 0.77010 0.07437 0.01494 0.13494 1.17448 0.81412 0.72789 0.86496 0.89381 0.75583 0.94914 0.24516 0.13761 0.26476 1.17437 0.81432 0.75002 0.68814 0.83416 0.82009 0.97356 0.12920 0.13261 0.19834 1.17436 0.81431 0.74909 0.68600 0.96329 0.70054 0.96750 0.20686 0.06350 0.19398 0.51192 0.26247 0.51138 0.27791 0.51374 0.26087 0.50772 0.23303 0.51472 0.23686 0.51092 0.21524 0.48234 0.18795 0.46828 0.14371 0.50376 0.18307 0.50386 0.18488 0.51419 0.25677 0.51272 0.27368 0.50942 0.22594 0.51136 0.26071 0.51156 0.26067 0.51257 0.24287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.027063 -0.288792 -0.340543 -0.452568 -0.270657 -0.340191 -0.561200 0.575069 -0.360271 -0.566954 -0.588214 0.260315 0.284126 -0.008842 0.300768 -0.827761 -0.514814 -0.519435 0.225604 0.210711 0.225388 0.259257 0.248425 0.273833 0.329703 0.388009 0.313163 0.311258 0.229040 0.213598 0.264641 0.227933 0.227777 0.244561 0.00000 2.09220170e+00 7.00122574e-01 6.90259212e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3178 1.7795 0.0175 5.6077 -123.9197 -117.8140 -120.1474 13.7218 5.1289 5.3187 -3.2927 2.8131 0.4796 13.7218 5.1289 5.3187 297.3575 49.3732 -193.7043 144.5370 -6.7735 -35.6094 64.7443 36.5370 -73.6075 10.2113 -6116.7626 -2458.3318 -1049.7722 521.0966 432.7751 193.7625 136.2318 379.6286 134.9094 -1618.8020 -1112.5821 -603.1639 109.5032 156.9503 22.9114 0 -832.9033461 6.919E-9 1.5E-5 -2.4480301,2.0914377,0.3565925,10.2018377,3.8132137,3.9543284 C01 [X(C12H16I1N1O4)] 2.0922017 0.7001226 0.0069026 @ -0.000006476 0.000015497 -0.000003505 -0.000011558 -0.000048714 0.000037383 -0.000005629 -0.000007792 0.000007365 -0.000019314 -0.000005853 -0.000015772 0.000013076 -0.000000990 -0.000010688 0.000003169 -0.000001161 0.000007832 -0.000009540 0.000009896 0.000019757 0.000004480 0.000019697 -0.000007765 0.000012051 -0.000007834 -0.000041294 -0.000007365 -0.000009501 -0.000014100 0.000017125 -0.000029607 0.000012852 -0.000016707 0.000066749 -0.000021181 0.000006895 -0.000007946 0.000009566 0.000021062 -0.000014411 0.000013430 -0.000004075 0.000016562 0.000001169 0.000010220 -0.000025798 0.000005696 0.000016758 0.000029626 -0.000026791 0.000005648 0.000006248 -0.000002650 0.000004990 -0.000001448 -0.000011886 0.000007974 -0.000007338 -0.000008015 -0.000008289 -0.000007505 -0.000002334 -0.000000731 0.000015303 -0.000012473 -0.000001617 0.000002329 0.000000141 -0.000005234 -0.000001927 -0.000003054 -0.000005232 0.000002702 0.000004722 -0.000003205 -0.000007949 0.000013486 -0.000012699 0.000003590 -0.000005804 -0.000004934 0.000009092 -0.000016698 0.000001726 -0.000007212 0.000018891 -0.000000736 -0.000006887 0.000016891 0.000001084 -0.000001258 0.000033004 -0.000002057 0.000001682 0.000000889 0.000000472 0.000000056 -0.000001355 -0.000001335 0.000002103 0.000002293 349.0371699999999 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191138 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.0371699999999 0 1 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13667.inp" -scrdir="/scratch/" chk=000191138-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 000191138 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 34 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000052 0.151602 0.029515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.127115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.4551849431 213 491 213 67 67 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.0371699999999 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868671 0.000000 7.492518 4.851465 0.000000 6.672273 2.972509 2.630694 0.000000 4.423107 7.442277 8.298188 8.771520 0.000000 3.372661 5.277265 6.109882 6.436689 2.335903 0.000000 5.356728 4.934560 5.063601 5.776661 4.153864 2.504167 0.000000 5.170749 3.705388 3.778343 4.254404 5.180168 3.048661 1.523539 0.000000 4.804806 5.722441 5.660758 6.493792 2.876596 1.471402 1.552844 2.563561 0.000000 6.067714 4.249262 2.514203 3.738099 6.086660 3.967986 2.551339 1.422102 3.311449 0.000000 4.570333 2.387328 4.199543 3.747235 5.627991 3.430817 2.552407 1.411083 3.491714 2.443465 0.000000 4.982903 1.400063 3.667710 2.468345 6.822643 4.541872 3.869680 2.474816 4.716970 2.854249 1.420703 0.000000 6.367113 3.768091 1.413893 2.436926 7.181695 4.932223 3.834696 2.437047 4.553408 1.405197 2.793096 2.446402 0.000000 5.887725 2.501651 2.349908 1.404872 7.519623 5.188869 4.373786 2.850874 5.151840 2.474373 2.443624 1.416057 1.424038 0.000000 3.252675 6.286420 7.438601 7.671532 1.274547 1.367758 3.661986 4.384089 2.486885 5.331574 4.640674 5.734591 6.282580 6.471730 0.000000 2.230105 6.363310 8.175731 7.997484 2.381267 2.510535 4.896403 5.331215 3.888205 6.298965 5.233398 6.109370 7.023145 6.951162 1.530970 0.000000 6.172969 1.478668 5.229102 2.891717 8.919465 6.740060 6.210047 4.898246 7.108484 5.204049 3.678620 2.481811 4.431145 3.043173 7.764178 7.801291 0.000000 8.314294 6.181864 1.462992 4.090020 8.456492 6.472492 5.330359 4.351546 5.776084 2.932018 5.138386 4.903381 2.464153 3.706190 7.766951 8.676203 6.654588 0.000000 5.274994 4.910350 5.906248 6.265799 4.120699 2.749431 1.105143 2.171011 2.174488 3.439426 2.672584 4.084084 4.593216 4.875328 3.670246 4.795734 6.192777 6.304333 0.000000 6.444825 5.744953 5.168483 6.262238 4.766249 3.429524 1.107091 2.171037 2.158891 2.739464 3.378156 4.589091 4.107886 4.884153 4.500261 5.848136 6.906420 5.188905 1.781102 0.000000 5.271957 6.083613 5.163570 6.350385 3.465663 2.119698 2.188640 2.810433 1.108586 3.061556 3.922363 4.947410 4.263660 5.083685 3.113416 4.443090 7.408059 5.078886 3.091222 2.500684 0.000000 5.394709 6.684812 6.656023 7.574085 2.403657 2.081201 2.204277 3.518572 1.103991 4.276463 4.432926 5.731092 5.581986 6.216410 2.535133 4.058907 8.080134 6.648090 2.518010 2.484752 1.787873 0.000000 6.771966 5.343533 2.811629 4.616934 6.150833 4.274402 2.755255 2.184938 3.317997 1.094684 3.436669 3.948862 2.181121 3.467347 5.580362 6.710606 6.277566 2.644375 3.780021 2.572072 2.821579 4.132519 0.000000 4.189991 2.541906 5.291964 4.615682 5.340792 3.368754 2.782127 2.187496 3.656704 3.446178 1.094888 2.152481 3.887490 3.418366 4.366787 4.829076 3.888887 6.220524 2.467277 3.706075 4.340659 4.442433 4.356528 0.000000 2.766776 4.382539 5.583237 5.599552 3.240329 1.026070 2.735942 2.743199 2.155002 3.651810 2.800780 3.728852 4.376246 4.423140 2.075403 2.672561 5.842334 6.144687 2.992839 3.774283 2.622356 2.997711 4.185063 2.800355 0.000000 7.344029 3.939904 2.042221 0.995618 9.178288 6.861851 6.119246 4.624367 6.783709 3.810721 4.390872 3.261989 2.408161 1.948267 8.130098 8.546835 3.855354 3.428107 6.738078 6.479924 6.488041 7.857936 4.508849 5.354175 6.089918 0.000000 2.732354 6.828383 9.049758 8.750157 2.642258 3.249600 5.405458 5.964272 4.527370 7.065054 5.769840 6.706198 7.829106 7.684267 2.156081 1.099791 8.245054 9.587618 5.091803 6.338052 5.236544 4.527745 7.500720 5.181490 3.476881 9.364659 0.000000 2.730438 7.153758 8.617865 8.549128 2.722635 3.182919 5.672083 6.081255 4.480767 6.892758 6.077539 6.865351 7.576838 7.573235 2.162093 1.100816 8.567799 9.032598 5.707676 6.567496 4.826862 4.608677 7.220669 5.787476 3.371517 9.028674 1.796630 0.000000 6.211097 2.051846 6.303978 3.914315 9.284892 7.222289 6.896433 5.695709 7.741144 6.158547 4.370668 3.339680 5.469492 4.078843 8.114397 7.977601 1.100500 7.730270 6.745755 7.662679 8.134515 8.668245 7.245794 4.336431 6.312573 4.878262 8.313081 8.759533 0.000000 6.985041 2.132886 5.219286 3.131185 9.322820 7.147903 6.227683 4.942398 7.319393 5.199590 3.835074 2.765154 4.461005 3.212445 8.239105 8.434880 1.106649 6.593258 6.178032 6.784652 7.635934 8.250910 6.224312 4.078388 6.335628 3.989014 8.847614 9.259227 1.807665 0.000000 6.507539 2.140286 4.863213 2.286497 9.386114 7.138499 6.704267 5.284465 7.502230 5.329269 4.209631 2.837758 4.321870 2.920853 8.199497 8.215800 1.100619 6.324782 6.844388 7.373869 7.652493 8.533820 6.365349 4.616734 6.198939 3.186703 8.765113 8.880354 1.814683 1.803628 0.000000 7.865759 6.431751 2.125915 4.598120 7.761492 5.905500 5.067758 4.264604 5.223713 2.906910 5.182212 5.125144 2.769948 4.063959 7.127773 8.055494 7.096965 1.106685 6.117764 4.968866 4.387753 6.062428 2.442208 6.226588 5.660586 4.029096 9.012181 8.314075 8.130852 7.163276 6.794615 0.000000 8.777762 6.485486 2.125918 4.647319 8.530295 6.632195 5.113618 4.296704 5.736059 2.925383 5.218052 5.160277 2.788895 4.098433 7.941389 8.983392 6.964332 1.106583 6.054336 4.765013 5.109459 6.508337 2.433481 6.259931 6.414920 4.078491 9.829922 9.416071 8.049299 6.748086 6.768717 1.811061 0.000000 9.162360 6.900118 2.052019 4.464013 9.469701 7.491683 6.428749 5.413731 6.840654 4.002697 6.107242 5.709633 3.343648 4.399646 8.767085 9.620053 7.205588 1.099763 7.396944 6.277597 6.100046 7.709858 3.739301 7.199498 7.126618 3.625309 10.560470 9.922287 8.283860 7.139742 6.738469 1.805913 1.804832 0.000000 C12H16INO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.0371699999999 AuxInfo=1/0/N:17,18,7,9,11,10,16,8,12,13,15,14,1,6,5,4,2,3/E:(1,2)(5,6)(9,10)(17,18)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:34IOOOO1NCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s8;s2s11;s3s10;s4s12s13;s5s6;s1s15;s2;s3;s7;s7;s9;s9;s10;s11;s6;s4;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606095 0.1558736 0.1228276 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= 9730 NPrTT= 48927 LenC2= 8705 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 3.92D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -832.606067753356 -832.633125576761 -0.027057823405 -832.633353432517 -0.000227855756 -832.306990875657 0.326362556860 -832.894843889458 -0.587853013800 -832.897310715622 -0.002466826164 -832.902889249781 -0.005578534159 -832.903224708461 -0.000335458679 -832.903281119834 -0.000056411373 -832.903294654969 -0.000013535135 -832.903296811276 -0.000002156306 -832.903297003925 -0.000000192649 -832.903297054199 -0.000000050274 -832.903297058079 -0.000000003880 -832.903297058956 -0.000000000877 -832.903297059029 -0.000000000074 -832.903297058988 0.000000000041 -832.903297059 17 8.210473306035e+02 -4.500102928270e+03 1.566697115664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783934. IVT= 157633 IEndB= 157633 NGot= 402653184 MDV= 142769316 LenX= 142769316 LenY= 142723506 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652627 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=264636541. 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= 22791 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.78D-15 1.00D-09 XBig12= 4.58D+02 9.22D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.78D-15 1.00D-09 XBig12= 1.62D+02 2.09D+00. 102 vectors produced by pass 2 Test12= 9.78D-15 1.00D-09 XBig12= 5.03D-01 6.04D-02. 102 vectors produced by pass 3 Test12= 9.78D-15 1.00D-09 XBig12= 2.94D-04 1.59D-03. 71 vectors produced by pass 4 Test12= 9.78D-15 1.00D-09 XBig12= 2.83D-08 1.51D-05. 8 vectors produced by pass 5 Test12= 9.78D-15 1.00D-09 XBig12= 1.58D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.00D-09 XBig12= 7.52D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.913 14.093 222.132 27.566 2.124 119.123 308.985 52.235 444.438 77.282 16.858 205.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2453.700S 2017-10-23T01:25:39.000+02:00 -18.81515 -18.79302 -18.78363 -18.74106 -14.03289 -10.01243 -9.97502 -9.96906 -9.96896 -9.96668 -9.95314 -9.94093 -9.93513 -9.92087 -9.91251 -9.91218 -9.90277 -0.99522 -0.96770 -0.95285 -0.95237 -0.85240 -0.78536 -0.72613 -0.70191 -0.69539 -0.66900 -0.64681 -0.62668 -0.61145 -0.58745 -0.55552 -0.54227 -0.52723 -0.50561 -0.47847 -0.46591 -0.45307 -0.44010 -0.43083 -0.42711 -0.42040 -0.40784 -0.40608 -0.40150 -0.39130 -0.37988 -0.37324 -0.36311 -0.35376 -0.34956 -0.33270 -0.33045 -0.32801 -0.31711 -0.31670 -0.30354 -0.30152 -0.29770 -0.27176 -0.24861 -0.23937 -0.23219 -0.22120 -0.21051 -0.19841 -0.18361 -0.07602 -0.03343 -0.03256 -0.02519 0.00451 0.03767 0.04055 0.04544 0.05382 0.07393 0.07829 0.07951 0.09521 0.09963 0.10485 0.10972 0.11748 0.12577 0.14256 0.14384 0.14775 0.14868 0.15137 0.15456 0.16374 0.16835 0.17484 0.17928 0.18117 0.18861 0.19706 0.19962 0.21030 0.21544 0.22742 0.23269 0.24254 0.24602 0.26377 0.27015 0.27206 0.27498 0.28879 0.29424 0.29991 0.30563 0.30884 0.32057 0.32421 0.33372 0.34147 0.35366 0.36088 0.36868 0.38466 0.39189 0.39391 0.40592 0.41190 0.41838 0.42572 0.43634 0.43902 0.44388 0.45351 0.47478 0.48962 0.50528 0.51849 0.52374 0.54144 0.56621 0.57940 0.59141 0.60558 0.61942 0.63494 0.65654 0.66516 0.69069 0.69635 0.70943 0.72253 0.75899 0.76870 0.77115 0.78076 0.79965 0.80641 0.83539 0.84043 0.84790 0.85157 0.86279 0.88442 0.90095 0.91476 0.92890 0.95222 0.96725 0.98899 0.99572 1.01233 1.01403 1.04207 1.05830 1.06261 1.06397 1.07957 1.08839 1.10140 1.10749 1.12566 1.13346 1.14432 1.15917 1.18631 1.19187 1.20849 1.24838 1.30834 1.33730 1.40861 1.44681 1.64856 1.72634 1.75435 1.80887 12.59670 22.27669 22.38050 22.49600 22.52450 22.52492 22.56473 22.58063 22.58110 22.65233 22.67421 22.69987 22.79006 31.47118 41.52030 41.53473 41.53533 41.57139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.026987 -0.288790 -0.340541 -0.452585 -0.270625 -0.340290 -0.561202 0.575037 -0.360253 -0.566911 -0.588145 0.260319 0.284121 -0.008846 0.300842 -0.827526 -0.514852 -0.519371 0.225574 0.210712 0.225382 0.259251 0.248406 0.273804 0.329666 0.388001 0.313117 0.311208 0.229028 0.213612 0.264651 0.227918 0.227755 0.244546 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 18 I O O O O N C C C C C C C C C C C C 0.026987 -0.288790 -0.340541 -0.064583 -0.270625 -0.010624 -0.124915 0.575037 0.124379 -0.318505 -0.314340 0.260319 0.284121 -0.008846 0.300842 -0.203202 0.192438 0.180849 0.00000 -2.09589610e+00 5.56875108e-01 -4.02956025e-01 1.87912991e+02 1.40925725e+01 2.22132301e+02 2.75657883e+01 2.12373977e+00 1.19123240e+02 -10.6289 -7.0904 0.0007 0.0008 0.0008 3.6721 7.6847 10.2277 18.4364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4368 8.9463 18.2004 40.0705 45.3473 66.9927 71.3995 86.2254 114.0442 135.1540 163.6987 178.1080 193.1974 205.2297 227.5822 259.8546 262.8890 307.4142 308.6402 324.3186 355.4987 390.8289 419.6222 456.2118 492.3995 499.4108 533.1364 549.9959 573.9281 577.3412 610.3542 631.9362 644.1943 671.0336 718.6360 758.3105 813.9216 832.4101 835.7658 861.7257 874.3799 890.3474 938.0530 980.3313 1026.6522 1035.1040 1072.1960 1095.7350 1112.7893 1115.9131 1131.2600 1140.0250 1156.4002 1161.3057 1187.1137 1193.3359 1202.5190 1219.2061 1225.3422 1261.8586 1276.4570 1301.5674 1325.1121 1352.2338 1408.6048 1412.7253 1421.0278 1443.0360 1448.5772 1453.5467 1463.0139 1463.1918 1471.9116 1475.2682 1476.5819 1493.0203 1503.9579 1596.4761 1605.0508 1615.0757 2968.2965 2977.6193 2982.7697 2995.1120 3058.2037 3059.1196 3067.4410 3069.4113 3093.7663 3128.4192 3134.1090 3147.1711 3148.7947 3153.1125 3472.3559 3487.9342 6.4650 5.2058 10.0800 2.2351 3.8995 2.9955 5.9840 3.7313 2.1122 3.2635 2.8490 2.1022 2.3670 2.5977 3.9998 2.6439 3.6178 4.3794 4.4207 4.8849 3.8420 3.9276 4.4681 3.8943 1.1195 4.9041 5.1704 2.9286 4.5395 4.7334 5.0005 4.2597 3.1096 1.1565 3.7764 4.8696 1.6623 1.9553 1.7608 5.1653 1.8589 2.9380 3.7398 3.6629 3.1283 2.0204 3.8906 4.2895 1.2408 1.2550 2.6223 1.1533 1.4389 1.4482 1.3009 1.6985 1.2021 1.9703 1.3067 1.7708 1.4936 2.3668 1.8275 1.3898 1.0985 2.2428 2.7674 1.3781 1.4951 1.0752 1.0509 1.1216 1.1783 1.0563 1.0921 2.5961 2.1793 8.4054 7.0804 6.7451 1.0323 1.0663 1.0345 1.0616 1.0991 1.1045 1.0573 1.0982 1.0972 1.1003 1.1056 1.0909 1.1073 1.0921 1.0780 1.0642 0.0002 0.0002 0.0020 0.0021 0.0047 0.0079 0.0180 0.0163 0.0162 0.0351 0.0450 0.0393 0.0521 0.0645 0.1221 0.1052 0.1473 0.2438 0.2481 0.3027 0.2861 0.3535 0.4635 0.4775 0.1599 0.7207 0.8659 0.5219 0.8810 0.9296 1.0976 1.0022 0.7603 0.3068 1.1491 1.6498 0.6488 0.7982 0.7247 2.2599 0.8373 1.3722 1.9389 2.0740 1.9427 1.2755 2.6352 3.0344 0.9053 0.9208 1.9773 0.8831 1.1337 1.1507 1.0801 1.4251 1.0242 1.7256 1.1560 1.6612 1.4339 2.3624 1.8907 1.4973 1.2842 2.6373 3.2925 1.6908 1.8484 1.3384 1.3253 1.4148 1.5040 1.3545 1.4029 3.4095 2.9042 12.6222 10.7470 10.3664 5.3588 5.5700 5.4226 5.6109 6.0567 6.0900 5.8615 6.0962 6.1875 6.3448 6.3985 6.3664 6.4687 6.3974 7.6579 7.6279 0.3988 0.4468 0.1846 3.3873 13.0132 4.7008 3.6903 1.3099 0.3606 7.2142 3.5940 1.7826 0.7125 2.2305 4.3065 0.1402 0.2170 7.1082 4.4876 14.6118 1.4949 7.6964 0.7899 1.9480 130.6114 2.7659 15.2877 4.4297 15.9527 6.6378 72.4778 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